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Chemical Reviews 525

Volume 71, Number 6 December 1971

PARTITION COEFFICIENTS AND THEIR USES

ALBERT LEO,* CORWIN HANSCH, AND DAVID ELKINS

Department of Chemistry, Pomona College, Claremont, California 91711

Received March 31, 1971

ContentsI. Introduction 525

A. Purpose 525B. Historical 526

II. Theoretical 527A. Henry’s Law 527B. Nonideal Behavior of Solutes 527C. Thermodynamics of Partitioning Systems 531D. Energy Requirements for Phase Transfer 532

III. Experimental Methods 537IV. Linear Free-Energy Relationships

among Systems 538V. Additive-Constitutive Properties 542

VI. Uses of Partition Measurements 548A. Countercurrent Distribution 548B. Measurement of Equilibria 548C. Relationship to HLB and Emulsion

Systems 548D. Measurement of Dissolution and

Partitioning Rate of Drugs 549E. Liquid Ion-Exchange Media and

Ion-Selective Electrodes 550F. Measurement of Hydrophobic Bonding

Ability. Structure-Activity Parameters 550VII. The Use of Table XVII 551

VIII. Glossary of Terms 554

I. IntroductionA. PURPOSEIn spite of the scientific community’s continuing interest overthe past 90 years in partitioning measurements, no compre-hensive review of the subject has ever been published. In fact,no extensive list of partition coefficients has appeared in theliterature. The largest compilation is that of Seidell;1 2345smaller

compilations have been made by Collander,2-5 von Metzsch,6and Landolt.7 The task of making a complete listing is nearly

(1) A. Seidell, “Solubility of Organic Compounds,” Vol. II, 3rd ed,Van Nostrand, Princeton, N. J„ 1941.(2) R. Collander, Physiol. Plant., 7, 420 (1954).(3) R. Collander, Acta Chem. Scand., 3, 717 (1949),(4) R. Collander, ibid., 4, 1085 (1950).(5) R. Collander, ibid., 5, 774 (1951).(6) F. von Metzsch, Angew. Chem., 65, 586 (1953).(7) Landolt-Bornstein, “Zahlenwerte and Functionen,” Vol. 2, Springer-Verlag, Berlin, 1964, p 698.

impossible since Chemical Abstracts has not indexed themajority of the work of the last few decades under the subjectof partitioning. While reference may be made under the nameof a compound, this is of very little help in organizing a listof known values. Actually, in recent years relatively few par-tition coefficients have been determined in studies simply de-voted to an understanding of the nature of the partition co-efficient. The vast majority have been measured for some

secondary reason such as the correlation of relative lipophiliccharacter with biological properties of a set of congeners.

In the course of structure-activity studies undertaken bythis laboratory over the past decade, many values for partitioncoefficients of drugs have been found in the biochemical andpharmaceutical literature. From references in these papers,many other values have come to light. As these values havebeen uncovered, they have been fed into a computer-based“keyed-retrieval” compilation which, while admittedly notcomplete, is still far more comprehensive than any yet pub-lished.

This compilation is not the primary reason for the presentreview. Work8 on the correlation of hydrophobic bonding inbiochemical systems with partition coefficients has beengreatly hindered because of the lack of any survey of thefield. This review is written in the hope that the organizationof the scattered works on this subject will be of help to others.However, the more dynamic part of the subject is the use ofthe partition coefficient in the study of intermolecular forcesof organic compounds. This subject, while still in the em-

bryonic stage, holds promise for the better understanding ofthe interaction of small organic molecules with biomacro-molecules. Equation 1 is one of many known examples9 of a

j n r s

log = 0.75 log P + 2.30 42 0.960 0.159 (1)

lineal free energy relationship relating two “partitioning-like”processes. In eq 1, C is the molar concentration of organiccompound necessary to produce a 1:1 complex with bovineserum albumin via equilibrium dialysis. This partitioningprocess is related linearly to log P which is the partition co-efficient of the compound between octanol and water. Thenumber of molecules studied is represented by n, r is the cor-

(8) C, Hansch, Accounts Chem. Res.t 2, 232 (1969).(9) F. Helmer, K. Kiehs, and C. Hansch, Biochemistry, 7, 2858 (1968).

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526 Chemical Reviews, 1971, Vol. 71, No. 6 A. Leo, C Hansch, and D. Elkins

relation coefficient, and s is the standard deviation from re-

gression. Many such linear relationships between solutespartitioned in different solvent systems have been uncovered(section IV). A summary of this work should provide a betterunderstanding of the octanol-water model system and furtherthe application of such linear free energy relationships to“partitioning-like” processes in more complex biologicalsystems.

Another aspect of this review is to summarize the presentunderstanding of the recently discovered10 additive-constitu-tive character of the partition coefficient. This property prom-ises to be of value in studying the conformation of moleculesin solution.

B. HISTORICALThe distribution of a solute between two phases in which it issoluble has been an important subject for experimentationand study for many years. In one form or another this tech-nique has been used since earliest times to isolate naturalproducts such as the essences of flowers.

The first systematic study of distribution between twoimmiscible liquids which led to a theory with predictivecapabilities was carried out by Berthelot and Jungfleisch.* 11

These investigators accurately measured the amounts presentat equilibrium of both I2 and Br2 when distributed betweenCS2 and water. They also measured the amounts of variousorganic acids, H2S04, HC1, and NH3 when distributed betweenethyl ether and water. From these early investigations camethe first appreciation of the basic fact that the ratio of theconcentrations of solute distributed between two immisciblesolvents was a constant and did not depend on the relativevolumes of solutions used.

It was concluded from these early observations that therewas a small variation in partition coefficient with temperature,with the more volatile solvent being favored by a temperaturedecrease. It was also evident that some systems, notablysuccinic acid partitioned between ether and water, did not obeytheir simple “rule” even in dilute solution, but they intuitivelyfelt the rule would be justified nonetheless.

In 1891, Nernst made the next significant contribution tothe subject.12 He stressed the fact that the partition coefficientwould be constant only if a single molecular species were

being considered as partitioned between the two phases.Considered in this light, partitioning could be treated byclassical thermodynamics as an equilibrium process where thetendency of any single molecular species of solute to leaveone solvent and enter another would be a measure of itsactivity in that solvent and would be related in the usualfashion to the other commonly measured activity functionssuch as partial pressure, osmotic pressure, and chemical po-tential. As the primary example of a more exact expressionof the “Partition Law,” it was shown that benzoic acid dis-tributed itself between benzene and water so that

Vc/Cw = K (2)

where C, is the concentration of benzoic acid in benzene(chiefly in dimeric form), Cw is the concentration of benzoicacid in water, and K is a constant combining the partition

(10) T. Fujita, J. Iwasa, and C. Hansch, J. Amer. Chem. Soc., 86, 5175(1964).(11) Berthelot and Jungfleisch, Ann. Chim. Phys., 4, 26 (1872).(12) W. Nernst, Z. Phys. Chem., 8, 110(1891).

coefficient for the benzoic acid monomer and the dimerizationconstant for the acid in benzene.13 Since benzoic acid existslargely as the dimer in benzene at the concentration em-

ployed, the monomer concentration in benzene is propor-tional to the square root of its total concentration in thatsolvent. Of course, Nernst was also aware that, at low con-centrations, the concentration of benzoic acid in the aqueousphase would have to be corrected for ionization.

This association and dissociation of solutes in differentphases remains the most vexing problem in studying partitioncoefficients. For a true partition coefficient, one must con-sider the same species in each phase. A precise definition ofthis in the strictest sense is impossible. Since water moleculesand solvent molecules will form bonds of varying degrees offirmness with different solutes, any system more complex thanrare gases in hydrocarbons and water becomes impossibleto define sharply at the molecular level. Very little attentionhas been given to the fact that solutes other than carboxylicacids may carry one or more water molecules bound to theminto the nonaqueous phase. This is quite possible in solventssuch as sec-butyl alcohol which on a molar basis containsmore molecules of water in the butanol phase than butanol!

During the early years of the twentieth century a greatnumber of careful partition experiments were reported in theliterature, most of which were carried out with the objective ofdetermining the ionization constant in an aqueous mediumof moderately ionized acids and bases. As a point of historicalfact, the method did not live up to its early promise, partlybecause of unexpected association in the organic solventschosen and partly because of solvent changes which will bediscussed in detail in a following section.

After reliable ionization constants became available throughother means, partitioning measurements were used to cal-culate the association constants of organic acids in the non-

aqueous phase as a function of the temperature. This yieldedvalues of AH, AS, and AG for the association reaction.14-18However, any calculation of self-association constants frompartition data alone can be misleading when hydrate formationoccurs.19’20

As early as 1909, Herz21 published formulas which related thepartition coefficient (P) to the number of extractions necessaryto remove a given weight of solute from solution. His for-mula, with symbols changed to conform to present usage, isas follows.

If W ml of solution contains x0 g of solute, repeat-edly extracted with L ml of a solvent, and xi g of solute re-

mains after the first extraction, then (xr0 — xi)/L = concentra-tion of solute in extracting phase and xi/W = concentrationremaining in original solution.

(13) Occasionally, K values obtained in this fashion have been re-

ported as “partition coefficients.” In this report all such values havebeen corrected to true P values whenever the different terminology was

apparent.(14) M. Davies, P. Jones, D. Patnaik, and E. Moelwyn-Hughes, J.Chem. Soc., 1249(1951).(15) J. Banewicz, C. Reed, and M. Levitch, J. Amer. Chem. Soc., 79,2693 (1957).(16) M. Davies and D. Griffiths, Z. Phys. Chem. (Frankfurt am Main),2, 353 (1954).(17) M. Davies and D. Griffiths, Chem. Soc., 132 (1955).(18) E. Schrier, M. Pottle, and H. Scheraga, J. Amer. Chem. Soc., 86,3444 (1964).(19) E. N. Lassetre, Chem. Rev., 20, 259 (1937).(20) R. Van Duyne, S. Taylor, S. Christian, and H. Affsprung, J. Phys.Chem., 71, 3427 (1967).(21) W. Herz, “Der Verteilungssatz,” Ferdinand Enke, Stuttgart, 1909,p5.

Partition Coefficients and Their Uses Chemical Reviews, 1971, Vol. 71, No. 6 527

P =Xi /Xo ~ Xi

Wj L

PWXl = XoPW

If x2 is the amount of solute remaining after the second ex-

traction with an equal volume, L, of extractant, then

X2 = XlPW

PW + LXo

PW 2

PW + L_(3)

For the general case where n extractions are made, eq 3 takesthe general form

Xn XoPW n

PW + L.(4)

During the 1940’s the mechanical technique of multiple ex-

traction was vastly improved, and countercurrent distributionbecame an established tool for both the separation and charac-terization of complex mixtures.22 It is beyond the scope of thisreview to deal with the great wealth of literature on this sub-ject. The interested reader may consult the reviews fordetails.22·23

Partition coefficients can be obtained from countercurrentdistribution studies and many such values appear in TableXVII. The equation used for such studies is

Tn.rn\ / 1

r\(n - r)'\P + 1(PY (5)

where Tn,r represents the fraction of the total material in the r

tube distributed through n tubes.24 For distributions in-volving more than 20 transfers and when P is near unity, thefollowing simpler relationship applies

" - "(fti) 161

where TV = position of peak, = number of transfers, andP =

partition coefficient.During the two decades bracketing the turn of the century,

while the partition coefficient was being studied by physicalchemists as an end in itself, pharmacologists became quite in-terested in the partition coefficient through the work ofMeyer25 and Overton26 who showed that the relative narcoticactivities of drugs often paralleled their oil/water partitioncoefficients. However, the correlation of so-called nonspecificnarcotic activity with partition coefficients did not lead to anyreally useful generalizations in understanding the mechanismof drug action in the broad sense. Consequently, the interestof both groups in partition coefficients declined greatly. Infact, even the exciting technique of countercurrent distribu-tion did little to stimulate serious studies of partition coeffi-cients per se. It is only the recent use of partition coefficients as

extrathermodynamic reference parameters for “hydrophobicbonding” in biochemical and pharmacological systems whichgenerated renewed interest in their measurement.8·9

(22) L. C. Craig and D. Craig in “Technique of Organic Chemistry,”Vol. Ill, Part I, A. Weissberger, Ed., Interscience, New York, N. Y„1950, p 171.(23) L. C. Craig, Bull. N. F. Acad. Med., 39, 686 (1963).(24) B. Williamson and L. Craig, J. Biol. Chem., 168, 687 (1947).(25) H. Meyer, Arch. Exptl. Pathol. Pharmakol., 42, 110(1899).(26) E. Overton, “Studien uber die Narkose,” Fischer, Jena, Germany,1901.

The symbols and nomenclature associated with partitioningprocesses have varied considerably. Before the turn of thecentury, the term “distribution ratio” was often used. Grad-ually, partition coefficient has become more widely used sinceChemical Abstracts has indexed under this heading rather thandistribution ratio. We shall use partition coefficient when refer-ring to data which have been corrected for ionization, dimeri-zation, etc., so that one is presumably referring to the distribu-tion of a single species between two phases. It is appreciatedthat there is considerable uncertainty about the nature of“hydrate formation,” and attempts to correct partition coeffi-cients for the relative degree of specific association with watermolecules or solvent molecules are very few. The expression“partition ratio” should be reserved to refer to uncorrecteddistributions of solute between two phases. Various symbolssuch as K, KD, Kf, D, and P have been used to represent thepartition coefficient. We have chosen to use P partly because ithas become more widely used in recent years than other sym-bols and because discussions with P very often involve manyother equilibrium constants. P stands out from the variety ofK values and is more easily followed in discussions, especiallysince this symbol is used sparingly in the literature pertainingto physical organic chemistry.

II. TheoreticalA. HENRY’S LAWThe most general approach to distribution phenomena is totreat the Partition law as an extension of Henry’s law. For a

gas in equilibrium with its solution in some solvent

m/p = K (7)

where m = mass of gas dissolved per unit volume and p =

pressure at constant temperature. Since the concentration ofmolecules in the gaseous phase is proportional to pressure, pcan be replaced by Ci and the mass/unit volume of gas in solu-tion designated by G. Equation 7 can then be restated as

G/G = K (8)

In the most general terms, then, the concentrations of anysingular molecular species in two phases which are in equilib-rium with one another will bear a constant ratio to each otheras long as the activity coefficients remain relatively constant.The “catch” to the above simple definition is that it assumes no

significant solute-solute interactions as well as no strong spe-cific solute-solvent interactions.

Many large interesting organic compounds deviate con-

siderably from ideal behavior in water and various solvents so

that one is not always even reasonably sure of the exact natureof the molecular species undergoing partitioning.

B. NONIDEAL BEHAVIOR OF SOLUTES

In many instances solute molecules can exist in different formsin the two phases. This problem can be illustrated with therelatively simple and well-studied case of ammonia.

NHs(vapor)

_fi_ y aqueous

ViCNHsh NHS TZt NHr OH~

In this example, Henry’s law is not obeyed, and there is widevariation of m/p (or G/G) with concentration. Calingaert and

528 Chemical Reviews, 1971, Vol. 71, No. 6 A. Leo, C. Hansch, and D. Elkins

Huggins27 considered the ionization equilibrium and foundthat G/[G(1 — a)] = K\ the degree of ionization is repre-sented by a, and K was found to be constant to within 3 % overa 300-fold range of concentrations. Moelwyn-Hughes28 pointsout that if one allows for both ionization and dimerizationassigning a value of K = 3.02 mol/1. for the equilibrium con-stant for the reaction 2(NH3) (NH3)2, then a constant parti-tion ratio is obtained for concentrations up to 1.6 M.

The equation allowing for both dimerization and ionizationcan be cast in several forms and the choice is merely one ofconvenience in handling the data. In treating their data on thedistribution of acids between water and toluene, benzene, or

chloroform, Smith and White29 assigned the following sym-bols in developing a useful set of equations.

Ci = concentration of total solute in aqueous phase in mol/1.Ct = concentration of total solute in organic phase in mol/1.

(in terms of monomer molarity)X = concentration of ions in aqueous phaseN = G — = concentration of un-ionized molecules in water

at the first concentration leveln = Ci — ' = concentration of un-ionized molecules in

water at the second levelP = concentration single molecules in organic phase/concen-

tration single molecules in aqueous phase = dissociation constant of double into s;ngle molecules in

organic phaseKa = dissociation constant of single molecules into ions in

aqueous layer

For aqueous equilibrium

KA = X2!(Ci - X)HA 7±H+ + -

- X) (X) (X)and

X =-Ka + VKa2 + 4KaCi

2(9)

For equilibrium in the organic phase30

(HA)2 2HA

2(F[G - X,])2G - P(Ci - Xi)

2 (PN)2G - PN

2 (Pn)2

G' - Pn (10)

Cm2 - G'TV2

(n - N)nN(ID

It is readily apparent that any set of experimental values of Gand G are apt to have one or more aberrant points, and, fur-thermore, it is not always apparent how high a concentrationmust be reached before other solvent effects introduce sizableerrors into the relationship which assumes a constancy for thetwo phases. For this reason it is advisable to recast eq 10 inanother form.

Kp = 2(PN) 2/(G - PN)which is equivalent to

Xd(G — PN) = 2(PN)2

Multiplying by 1 /KpN2 and rearranging, we obtain

G/ 72 = P(l/N) + constant

constant = 2 P2jKp (12)

It is evident that a plot of (G/TV2) vs. 1/TV will yield a straightline with slope = P. If there are sufficient data points, anyaberrant values will be apparent, and the concentration be-yond which the linear relationship no longer holds is moreobvious.

A good deal of the data on acids in the literature had never

been treated in this manner. To make these calculations fromdata which recorded a range of total concentrations in each

phase (regardless of whether present as dimer, ion, etc.), wehave written a small computer program to calculate 1/TV andG/TV2 for each concentration value and P for each consecutiveset of two concentrations. The program also punches a set ofcards with G/TV2 and 1/TV values which can then be used with a

regression program to eliminate aberrant values and valuesbeyond the true linear relationship. Whenever possible, the Pvalues in Table XVII have been calculated in this way and95% confidence intervals have been placed on them. P valuesso obtained were used to calculate Kp values in Table II.

A slightly altered form of eq 12 has also been widely used.14·31

Stated in terms of the above symbols, it is

— = F + —TV (13)TV Kp

In this form a plot of TV vs. 1/TV yields the value of P from theintercept (the partition coefficient at zero concentration wheredimerization can be ignored). The value of the dimer dissocia-tion constant can be obtained from P and the slope. It is obvi-ous that dividing both sides of eq 13 by TV yields an equation ofthe form of eq 12 and thus a given set of data should yield thesame values for P and Kp by either method of calculation.We prefer to use the Smith and White equations, especiallywhere no data points were measured at low concentrationsand where, therefore, there can be a wider 95 % confidence in-terval in the intercept value as compared to the confidence in-terval on the slope.

In calculating partition coefficients or association constantsof acids, one is of course quite dependent on the quality ofequilibrium constants available. For example, Moelwyn-Hughes,32 in reviewing data reported by Rothmund andDrucker,33 assumed no dimerization of picric acid in benzeneand obtained a value of 0.143 for the ionization constant ofpicric acid in water. If, on the other hand, we accept the valueof 0.222 for the Ka of picric acid as determined by conductivitymeasurements34 and recalculate Rothmund and Drucker’sdata, a P value of 48.77 is found instead of 31.78. The Kpvalue, as calculated by eq 12, is very nearly infinity; i.e., thereis very little association in the benzene phase. This is a depar-ture from the behavior of unsubstituted phenols in benzene.Endo35 used partitioning data to show that the dissociationconstant for the phenol trimer in benzene is approximately 1.

Ionization and self-association are not the only fates whichcan befall the carboxylic acid monomer (or other polar mole-cules) and complicate the calculation of the true partition co-

efficient and association constant.19·20 If the solute forms a

(27) G. Calingaert and F. Huggins, Jr., J. Amer. Chem. Soc., 45, 915(1923).(28) E. A. Moelwyn-Hughes, “Physical Chemistry,” 2nd ed, PergamonPress, New York, N. Y., 1961, p 1085.(29) H. Smith and T. White, J. Phys. Chem., 33, 1953 (1929).(30) In eq 10, Smith and White omitted 2 in the numerator.

(31) Reference 28, p 1081.(32) Reference 28, p 1082.(33) V. Rothmund and K. Drucker, Z. Phys. Chem., 46, 827 (1903).(34) J. Dippy, S. Hughes, and L. Lax ton, J. Chem. Soc., 2995 (1956).(35) K. Endo, Bull. Chem. Soc. Jap., 1, 25 (1926).


firmly bonded hydrate, there is another set of equilibria toworry about in the organic phase. In order to best explainvariation of P with concentration in the system of benzoic aciddistributed between benzene and water, it was proposed20 thatthree hydrates are present in the benzene. By a rather complex

H

R—C — —o;

/>-H—9R— — Of

H

.0R—c:

H—CL ,R'

9H

so—H—tyH

curve-fitting technique using solubility data of water in ben-zene and benzoic acid in benzene, equilibrium constants for thethree types of hydrates were estimated. In Table I the associa-

Table 1

Hydration and Dimerization of Benzoic Acid in Benzene

Temp, C° K-d P

Van Duyne, et al.20Method A 25 589 0.95Method B 25 298 1.31

Schilow and Lepin36 23.5 109 2.30Smith37 25 260“ 1.63Huq and Lodhi38 25 244 1.56Hendrixson39 10 7 1.43Hendrixson39 40 7 2.10

“ An average of six different determinations.

tion constants and partition coefficients for benzoic acid inbenzene are given, and the results assuming hydrate formationare compared with results neglecting it. It is evident from TableI that the calculations which take hydrate formation into ac-count affect the partition coefficient as well as the dimeriza-tion constant. However, if method B20 is accepted, it does notyield values far out of line from those determined by otherinvestigators.

Although preferred by Van Duyne, et al., method A is opento criticism for it assumes that the dimerization constant(, o in their paper) is the same in dry benzene as in “wet.”Completely apart from any tendency to encourage hydrateformation, the addition of water to benzene could be expectedto increase the dielectric constant and by this means aloneshould lower Kd (association).19-40 However, it must be ad-mitted that there is evidence which supports a lesser or negligi-ble role for a change from a “dry” to a wet organic solvent.14

In Table II are listed a number of association constants forcarboxylic acids in various solvents calculated according to the

method discussed above. Sometimes „ was found to varywith concentration at levels below 5 X 10~3 M, and in thesecases the constant value at higher concentrations was chosen.The variation at the lower concentrations may be more a func-tion of the analytical techniques employed in measurementrather than a meaningful physical phenomenon, although thisis by no means completely clear from the data. One must keepthe arguments of Van Duyne, et al.,20 in mind when consider-ing these constants. If hydrate formation is always involvedwith carboxylic acids in solvents such as benzene, then theassociation constants of Table II will generally be toolow.

Not much in the way of useful generalizations can be madefrom the data in Table II. It is of interest that there is a generaltrend of the degree of dimerization by solvents: toluene >benzene > chloroform » ether. The fact that benzene valuesare lower than toluene is likely due to the greater solubility ofwater in benzene. In fact, the solubility of water in the organicsolvent as seen from Table VIII is in inverse order to the de-gree of dimerization, water being most soluble in ether andleast soluble in toluene.

Considering a single solvent, toluene, the dimerization con-stant appears to increase with the size of the alkyl group, atleast up through valeric acid. This effect seems to correlatemost closely with Taft’s steric parameter, Ee. While eq 14 is

log Paaaoc = -0.470(±0.32)£, + 1.989(±0.20) (14)

nr s

8 0.824 0.223

quite significant statistically (Fi,6 = 12.6), the correlation isnot very high. It does suggest, however, that the steric effect ofthe alkyl moiety of the acid is most important. Adding a termin pK„ to eq 14 does not improve the correlation. One cannotplace a great deal of confidence in eq 14 since there is consider-able overlap between the two parameters, pK* and E„ for theset of acids under consideration (r2 = 0.834). Equation 14 doessuggest that the large alkyl groups might inhibit hydrate for-mation and in this way favor dimerization.

There is little trend to be seen in the scattered group of halofatty acids and substituted benzoic acids, but the statement40that the more highly chlorinated acids are more highly associ-ated does not seem supported.

In the development of eq 12 and 13 it was assumed thatassociation in the organic phase proceeded no further than thedimer stage. For the case of acetic acid in the benzene-watersystem, it has been shown16 that neither partition coefficientnor the dimerization constant values calculated from this typeof expression would be markedly altered if some trimer ortetramer were also formed. These authors calculated Ki-3 to be2.35 X 10-4, but suggest that this might well be viewed as acorrection in the dimerization equilibrium constant and there-fore not have any real molecular significance.

While there is little or no evidence for association beyondthe dimer state for low molecular weight carboxylic acids,other types of solutes have a greater associative tendency. Forinstance, a sudden increase in P*i0 (apparent partition coeffi-

(36) N. Schilow and L. Lepin, Z. Phys. Chem., 101, 353 (1922).(37) H. W. Smith, J. Phys. Chem., 26, 256 (1922),(38) A. K. M. S. Huq and S. A. K. Lodhi, ibid., 70, 1354 (1966).(39) W. S. Hendrixson, Z. Anorg. Chem., 13, 73 (1897).(40) C. Brown and A. Mathieson, J. Phys. Chem., 58, 1057 (1954).

(41) N. A. Kolossowsky and I. Megenine, Bull. Soc. Chim. Fr., 51,1000(1932).(42) W. Herz and H. Fischer, Chem. Ber., 38, 1138 (1905).(43) N. A. Kolossowsky and S. F. Kulikov, Z. Phys. Chem., A169, 459(1934).(44) F. S. Brown and C. R. Bury, J. Chem. Soc., 123, 2430 (1923).


Table 11

Association Constants of Acids

Toluene-. .-Benzene-. .-CHCU-Acid ATassoc Ref ATasaoc Ref Afaaaoo Ref ATassoo Other solvent Ref

1. Formic 29 41 121“ 45 26 45 0.6 Nitrobenzene 4845

2. Acetic 42 42 28 42 60 45 43 CCl, 450 Ether 46

3. Propionic 133 29 94 29 31 29 78 Xylene 460.5 Ether 49

4. Butyric 182 29 97 29 52 29 2“ Xylene 465. Isobutyric 300 29 182 29 64 296. Valeric 200 29 140 29 49 297. Isovaleric 225 29 138 29 80 298. Hexanoic 94 29 96 29 30 29 160 Xylene 46

0.1 Ether 499. Isohexanoic 68 29 50 29

10. Crotonic 450 29 271 29 136 29 419 Xylene 4611. Chloroacetic 132“ 43 96“ 43 1.6 Nitrobenzene 43

4.5 42 2.2 4212. Bromoacetic 0 29 0 29 53 4613. Iodoacetic 60 29 37 29 16 2914. ß-Chloropropionic 100 29 55 29 35 2915. a-Bromopropionic 30 29 16 29 9.5 2916. ß-Bromopropionic 65 29 61 29 25 2917. ß-Iodopropionic 133 29 95 29 64 2918. a-Bromobutyric 47 29 22 29 22 2919. Dichloroacetic 44 43 157 ecu 43

0 Ether 4320. Trichloroacetic 0 43 0 43 0 Ether 46

0 Nitrobenzene 4321. Picric 0 36 0.6 33 0 47

4222. Benzoic 79 29 295 37 33 29 0 Ether 46

298 20 120 17 1440 Xylene 46108 36

23. o-Toluic 21 29 1 2924. p-Toluic 291 29 3.3 2925. o-Methoxybenzoic 3.9 29 0 2926. p-Methoxybenzoic 82 29 0.3 2927. o-Chlorobenzoic 106 29 11 29 312 Xylene 4628. m-Chlorobenzoic 25 29 0 2929. p-Chlorobenzoic 0 29 0 2930. o-Nitrobenzoic 0 29 1 2931. m-Nitrobenzoic 78 29 61 29 133 Xylene 4632. p-Nitrobenzoic 0 29 0 2933. o-Bromobenzoic 30 2934. m-Bromobenzoic 0 2935. Salicylic 17 29 44 29 57 Xylene 4636. Acetylsalicylic 143 29 75 2937. Methylanthranilic 85 2938. Phenylacetic 145 29 151 29 56 2939. Anthranilic 770 29

“ Doubtful value.

cient or partition ratio) of dibutyl phosphate in hexane (when For solutes showing negligible ionization (the work with theCorg = 0.05 M) can be explained in terms of the conversion of phosphate esters was done in 0.1 M HN03) in the aqueousthe dimer to a polymer chain. phase, it is easy to test if a higher polymer is formed in the or-

ganic phase. It has been pointed out35 that if a trimer is

yO—- — formed(RO)2p/ ROR), =* -

\n_i, f .f' (45) A. Bekturov, J. Gen. Chem., 9, 419 (1939).U(46) H. W. Smith, J. Phys. Chem., 25, 204, 605 (1921).

OR OR (4?) W. Herz and M. Lewy, Z. Elektrochem., 46, 818 (1905).I | z48) N. A. Kolossowsky and A. Bekturov, Bull, Soc. Chim. Fr„ 2, 460

—0=P—OH-~)-0=P-OH-)-*- (1935).| I (49) W. U. Behrens, Z. Anal. Chem., 69,97 (1926).

OR OR (50) D. Dyrssen and L. D. Hay, Acta Chem. Scand., 14, 1091 (1960).


tfassoc = Ctr/(Cm=n)5 (15)

where Ctr = concentration trimer in organic phase andCmon = concentration monomer in organic phase. Hence

Capp — Cmon 3 Ctr Cmon “f~ 3 assoc v-mon (16)

where Capp = total concentration solute in organic phase(regardless of form), and Cw = concentration in water phase(no polymerization). Assuming trimer cannot exist in theaqueous phase, the true partition coefficient for monomer is

Therefore

P = Cmon/Cw

C PC, + 37G,soc(PCw)3

P* = P + 3KaeexPsC^ (17)

A plot of the apparent partition coefficient, P*, vs. the waterconcentration squared, Cw2, should give a straight line with theintercept yielding the value P and the slope yielding the value

assoc-

Many investigators have followed similar derivations, butsome have not limited the applications to relatively un-ionizedsolutes. For example, Almquist51 observed a straight line plotof Co/Cw vs. Cw with picric acid in the chloroform-water sys-tem. Assuming the applicability of the general relationship

Co/Cw = «(KassocP”^-1) + P (18)

he calculated that the true partition coefficient was 0.46 andthe association constant was 8.6. However, if we use the mea-sured ionization constant for picric acid, we get constantvalues ofP = 15.8 and Km0c = 0. As pointed out above, picricacid is apparently not associated in benzene, and we would ex-

pect it to be even less associated in chloroform. Furthermore,the value of 15 for P fits in much better when compared to theoctanol-water system by means of the regression equation Ain Table VIII.

Most investigators have assumed that the amount of di-merization of aliphatic acids in the aqueous phase is insignifi-cant, an assumption which seems reasonable if only a head-to-head dimer is possible.

0—HO^~C\ SC~ROH—

However, with higher homologs other possibilities exist.Micelle formation becomes quite significant even at low con-centrations with long-chain fatty acids.62 Even though oneworks at concentrations below the critical micelle concentra-tion (cmc), the problem of association in the aqueous phasecannot be eliminated. Entwinement of the long alkyl chainsoccurs in very dilute solutions.53 Careful examination of cryo-scopic data, Raman spectra, and vapor pressure measure-ments16'54·55 have been interpreted to yield aqueous phase di-merization constants for carboxylic acids which increase withchain length: formic, 0.04; acetic, 0.16; propionic, 0.23;butyric, 0.36. From a careful study of the distribution of acetic

acid in the benzene-water system, it was concluded16 that thedimer association constant in water is only one-fifth this large(i.e., 0.033). Nevertheless, the effect becomes quite large withdodecanoic acid, making the determination of a true monomer

partition coefficient almost impossible.56 Thus the present datahave not completely eliminated the possibility of head-to-headdimerization of fatty acids in the aqueous phase, but the pre-ponderance of new evidence18 favors the “chain entwinement”viewpoint.

Distribution studies have also been made with other types ofsolutes which are known to form micelles at relatively lowconcentrations in water such as alkylpyridinium and pyrido-nium chlorides and />-?erz-octylphenoxypolyoxyethanol sur-

factants. Over a range of solute concentrations below cmc,constant P values have been observed.57,58

C. THERMODYNAMICS OFPARTITIONING SYSTEMS

Solvent systems which are almost completely immiscible (e.g.,alkanes-water) are fairly well behaved and lend themselves tomore rigorous thermodynamic treatment of partitioning datathan solvent systems which are partially soluble in eachother.17,59,60 The following development can be applied more

strictly to the former systems, but the departures from idealityexhibited by the more polar solvent systems are not so great as

to render this approach valueless. They will be discussed later.It should be noted here that the thermodynamic partition co-efficient is a ratio of mole fractions (P' = X0¡Xv.), and itshould not be confused with the more common expression ofP which is a dimensionless ratio of concentrations.

Cratin61 has presented a lucid discussion of some of the as-

pects of the thermodynamics of the partitioning process. Thefollowing discussion is drawn from his analysis which reliesheavily on extrathermodynamic assumptions.

For each of the “i” components comprising an ideal solu-tion, the following equation is assumed to hold

µ;( , , ) = mí\T,P) + RT In (19)

where µ·,ß is the chemical potential of pure “i” in the solutionunder specified conditions, and X, is its mole fraction, µ? is notthe actual chemical potential of pure “i” but the value it wouldhave if the solution remained ideal up to Xi = 1. It can beshown61 that, for dilute solutions, the chemical potential basedon mole fractions is larger than that based on molar concentra-tions by a factor of RT In Fe°, where Vs° is the molar volumeof solvent and therefore

Mi ( , , ) = mí\T,P) + RT\n F,° + RT In C¡ (20)

An interesting approach to the study of the intermolecularforces involved in partitioning is to assume that the free energyof transfer of a molecule can be factored into the contributionsof its various parts; that is, P is an additive-constitutive prop-erty of a molecule (see section V). Cratin61 considered the ther-modynamic implications of this concept. Assuming that thetotal transfer free energy of a molecule (m0 is made up of a

(51) H. Almquist, J. Phys. Chem., 37,991 (1933).(52) J. L. Kavanau, “Structure and Function in Biological Mem-branes,” Vol. I, Holden-Day, San Francisco, Calif., 1965, p 11.(53) P. Mukerjee, K. J. Mysels, and C. I. Dulin, J. Phys. Chem., 62,1390 (1958).(54) A. Katchalsky, H. Eisenberg, and S. Lifson, J. Amer. Chem. Soc.,73, 5889 (1951).(55) D. Cartwright and C. Monk, J. Chem. Soc., 2500 (1955).

(56) C. Church and C. Hansch, unpublished results.(57) E. Crook, D. Fordyce, and G. Trebbi, J. Colloid Sci., 20, 191(1965).(58) H. L. Greenwald, E. K. Kice, M. Kenly, and J. Kelly, Anal.Chem., 33, 465 (1961).(59) R. Aveyard and R. Mitchell, Trans. Faraday Soc., 65, 2645 (1969).(60) R. Aveyard and R. Mitchell, ibid., 66, 37 (1970).(61) P. D, Cratin, Ind. Eng. Chem., 60, 14 (1968).


lipophilic component and n hydrophilic groups (µ ), we

may write

Mt(w) = ml(w) + µ H(w)

Mo) = Ml(o) + µ h(o)

Assuming ideal behavior

Mt(w) = ml9(w) + MyV(w) + 777 In A"(w)

Mo) = µ ) + µ ß( ) + 777 In -Y(o)

Converting from mole fractions to concentration terms, theabove equations become

Mt(w) = ml6(w) + µ a(w) + 777 In F°(w) + 777 In C(w)

µ ( ) = µ ( ) + µa (o) + 777 In F» + 777 In C(o)

At equilibrium ^t(w) = Mo); hence equating equations,collecting terms, and replacing C(o)/C(w) by P, we obtain

[µ») - µ »] + 7771n [F°(w)/F°(o)] +>W(w) - µ )] = +777 In P (21)

Setting µ6 = µß(^) — µß( ), eq 21 takes the form

log P = —— + + log [F°(w)/F°(o)] (22)2.3777 2.3777 ' ^ y

If eq 22 holds, a plot of log P vs. n will be linear with a slopeequal to µ 9/2·3777 and an intercept of µ^/2.37?7 + log[F°(w)/y°(o)]. Cratin illustrated the validity of eq 22 by plot-ting the data of Crook, Fordyce, and Trebbi57 for tert-octyl-phenoxyethoxyethanols of the type

ij^S— 0—(CH.CHO^C+CILOHoctyl—

partitioned between isooctane and water. Compounds with n

varying from 1 to 10 were studied. A good linear relation wasobtained from = 3 to = 10. A slight departure from line-arity for = 1 and 2 was found. The linear relationship be-tween n and P is given as58

log 7 = — 0.442« + 3.836 (23)

From eq 23 the standard free energy change (25°) for thetransfer of a mole of -CH2CH20- from isooctane to water is

— 0.602 kcal and the free energy change (o -*· w) for thep-torf-octylphenoxyethoxy group is +6.52 kcal/mol. Of coursesince the partitioning data on the phenoxyethoxyethanols wereobtained at a single constant temperature, this is not a veryrigorous test of eq 22 since under this condition, F°(o)/F°(w)will also be constant. Nevertheless, eq 22 does define thenecessary conditions for additivity of log P values. The stan-dard free energy of transfer of solute in the partitioning processis given by

AGj = µ = 777 In P' (24)

With the usual assumption that the standard molar enthalpychange is not temperature dependent in the range studied,61 itis true that

d In P'_ AH^

7~

7?72(25)

where AHe is equivalent to the standard enthalpy of transferbetween the two solvents. It is thus possible to calculate this

enthalpy of transfer by measuring P' over a range of tempera-tures. In practice this is rather imprecise because of two im-plied assumptions: first, that the levels of each solvent dis-solved in the other remain constant over the temperaturerange; second, if Pis measured in terms of concentrations, thatthe ratio of solvent molar volumes remains constant also. Forthis reason the preferred method of obtaining the enthalpy oftransfer is by measuring the heats of solution in two separatesolvents, whence

µ° = AHtI° = AH°(w) - AH°(o) (26)

The entropy of transfer can, of course, be calculated from

AGt,° = AHu° - TASir° (27)

Aveyard and Mitchell59'60 have performed these calculationsfor aliphatic acids and alcohols partitioned between alkanesand water. They find much greater enthalpies for the alcoholswhich they ascribe to the “dehydration” of the OH functionduring transfer. Although the acids are also “dehydrated,”they are thought to recover much of this energy in the hydro-gen bonding of dimerization. The corresponding AS values forthe acids are much smaller than for the alcohols, and thus thenet free energy changes are not greatly different.

The changes in miscibility of more polar solvent systems as a

function of solute concentration have been studied in only a

few systems.62-64 However, experience has shown that thepartition coefficient at low solute concentrations is usually nothighly dependent on this effect. Even with solvent pairs as

miscible as isobutyl alcohol-water, the effect is small withsolutes at 0.01 M or less, and solvent pairs less miscible thanchloroform-water will easily tolerate 0.1 M solute without ap-preciable miscibility changes.

Equation 25 shows how one would expect the partition co-efficient to vary with temperature. However, it is not veryenlightening from a practical point of view, for the necessaryheats of solution are rarely available and, furthermore, there isthe added unknown of the dependence of solvent molar vol-ume on temperature. The effect of temperature on P is notgreat if the solvents are not very miscible with each other. Asummary in Table III of results of varying degrees of accu-

racy for a variety of solutes in different solvent systems indi-cates the effect is usually of the order of 0.01 log unit/deg andmay be either positive or negative. Insufficient data are pres-ent to attempt any useful generalizations.

D. ENERGY REQUIREMENTS FORPHASE TRANSFER

The relative roles of the various binding forces which deter-mine the way a solute distributes itself between two phases

(62) G. Forbes and A. Coolidge, J. Amer. Chem. Soc„ 41, 150 (1919).(63) P. Grieger and C. Kraus, ibid., 71, 1455 (1949).(64) E. Klobbie, Z. Phys. Chem., 24, 615 (1897).(65) D. Soderberg and C. Hansch, unpublished analysis.(66) A. Hantzsch and F. Sebalt, Z. Phys. Chem., 30, 258 (1899).(67) R. L. M. Synge, Biochem.J., 33, 1913 (1939).(68) T. S. Moore and T. F. Winmill, J. Chem. Soc„ 101, 1635 (1912).(69) E. M. Renkin, Amer. J. Physiol., 168, 538 (1952).(70) H. Meyer, Arch. Exp. Pathol. Pharmakol., 46,338 (1901).(71) J. Mindowicz and I. Uruska, Chem. Abstr., 60, 4854 (1964).(72) R. C. Farmer and F. J. Warth, J. Chem. Soc., 85, 1713 (1904).(73) T. Kato, Tokai Denkyoku Giho, 23, 1 (1963); Chem. Abstr., 60,8701 (1964).(74) J. Mindowicz and S. Biallozor, ibid., 60, 3543 (1964).


Table III

Temperature Effect on Log P

Solvent-water Solute“ Temp, °C log P¡deg Ref

Octanol Hexanoic acid 4-22 1.7 X 10~3 56Octanoic acid 4-22 0.0 56fl-Butylpyridinium bromide 4-22 -1.0 X 10"2 65rt-Tetradecylpyridinium bromide 4-22 -1.0 X 10-2 65

Ethyl ether Acetic acid 0-25 -1.2 X 10-2 66Succinic acid 15-25 -0.9 X 10-2 62

Chloroform AcetyW-leucine 4-27 -0.9 X -2 67Acetyl-d-leucine 24-37 -1.3 X ”2 67Methylamine 18-32 1.0 x -2 68Ammonia 18-32 0.8 X ”2 68

OilOlive Antipyrine 7-36.5 1.2 X -2 69Cod-liver Antipyrine 7-36.5 1.5 X "2 69Cottonseed Ethanol 3-30 1.1 x -2 70

Benzene o-Phenylenediamine 20-70 3.4 X 10- = 71p-Phenylenediamine 20-70 4.4 X "3 71p-Nitrosomethylaniline 6-25 2.1 X ”3 72Acetic acid 6-18.5 3.0 X "3 66

Xylene 2-Methyl-5-ethylpyridine 10-30 4.5 X "3 732-Methyl-5-ethylpyridine 30-50 7.0 X "3 73

Toluene 2-Methyl-5-ethylpyridine 10-30 7.5 X ”3 73

2-Methyl-5-ethylpyridine 30-50 -4.0 X "3 73Ethylamine 18-32 1.7 X ”2 68

Diethylamine 18-32 1.9 X "2 68

Triethylamine 18-32 1.9 X "2 681-Hexanol Malonic acid 20-60 -1.2 X 10-2 74

Succinic acid 20-60 -0.5 X ”3 74Heptane p-Chloroaniline 15-35 5.5 X "3 75Isooctane p-tert-Octylphenoxynonaethoxy-

ethanol (OPE-9) 25-60 2.8 X ”2 58

Average = 9.0 X *3“ No correction made for ApKJdT for any of the acids.

has been examined by a number of authors.76 Kauzmann77has given a particularly clear summary of this thinking,especially from the point of view of the interaction of smallmolecules with proteins, and the following discussion reliesheavily on his summary.

The study of the hydrocarbons in water shows that althoughthe AH of solution is negative (indicating a favorable enthalpychange by the evolution of heat), such compounds are notori-ously insoluble in water. This reluctance to mix with water is aresult of a large AS for the process. It is this large energy ofreordering the hydrocarbon solute and the water solventmolecules which keeps them in separate phases when placed to-gether. The same phenomenon regulates the distribution ofapolar solute molecules in an apolar solvent-water system.Table IV77 illustrates this point.

A variety of work, less well defined than that of Table IV,supports the conclusion that the entropic component ofAG plays a large role in the position of equilibrium (partitioncoefficient) taken by nonpolar compounds in nonpolarwater-solvent systems. Kauzmann has put forward the follow-ing facts.

1. Mixtures of lower aliphatic alcohols with water showpositive deviations from Raoult’s law, indicating an increase

(75) A. Aboul-Seoud and A. El-Hady, Rec. Trau. Chim. Pays-Bas, 81,958 (1962).(76) H. Frank and M. Evans, J. Chem. Phys., 13, 507 (1945).(77) W. Kauzmann, Aduan. Protein Chem., 14, 37 (1959).

Table IV

Thermodynamic Changes in Hydrocarbon Transfer

T ASu" AH AGU“

CH4 in benzene CH4 in H20 298 -18 -2800 +2600CH4 in ether -*· CH4 in H20 298 -19 -2400 + 3300

CH4 in CC14 -* CH4 in H20 298 -18 -2500 +2900Liquid propane C3H8 in H20 298 -23 -1800 + 5050

Liquid butane C4Hio in H20 298 -23 -1000 + 5850

Liquid benzene -*· C6H6 in H20 291 -14 0 +4070Liquid toluene C7H8 in H20 291 -16 0 +4650Liquid ethybenzene -* CsHi0 in

h2o291 -19 0 +5500

° 5U and Gu refer to the unitary entropy and free energy in cal/mol.

in unitary free energy (AG„ > 0) for the transfer of alcoholfrom alcohol to water phase, this despite the fact that heat isevolved (AH < 0) on the addition of these alcohols to water.Therefore ASa = (AHU — AGJ)jT < 0 when an alcoholmolecule is transferred to water.

2. The solubilities of many liquid aliphatic compounds(e.g., 3-pentanone, butanol, ethyl acetate, ethyl bromide)in water decrease with increase in temperature. Hence AH forthe transfer process must, according to the principle of LeChatelier, be <0. The fact that some of these substances are

extremely soluble in water means that AGU > 0. Therefore,ASa for the mixing must be negative. Similar to this is the


fact that on heating aqueous solutions of such compoundsas nicotine, sec-butyl alcohol, etc., separation into two phasesresults at temperatures not far above room temperature.

3. The formation of micelles from detergent molecules inwater is accompanied by very small heat changes; that isto say, the dissociation of micelles into individual moleculesdoes not depend on a large positive value of AH. Hence it isassumed that this association-dissociation reaction is con-trolled largely by a large negative AS.

The origin of the large negative unitary entropy changeand the small negative enthalpy change involved in par-titioning between aqueous and nonaqueous phases was firstclearly appreciated by Frank and Evans. They reached theconclusion that when organic compounds are placed in water,the water molecules arrange themselves around the apolarparts in what was termed “iceberg” structures. The word“iceberg” was, perhaps, not too well chosen for it was notmeant to imply that the structure was as rigid or as extensiveas in pure ice, and it differed further in being denser ratherthan lighter than water. This is apparent from the data inTable V.77

Table V

Volume Changes in Transfering Hydrocarbonsfrom Nonpolar Solvents to Water

The partition coefficient per -CH2- in an alkyl chain can thenbe defined as

P =

' ß ( Q^e~ti/kTy(30)

, mljmol

where a and ß refer to the organic and aqueous phases, re-

spectively. This is assuming that the motions of internal ro-tation are separable from all other motions and that the in-ternal rotation contribution has been assumed representableas the product of n equivalent factors. At room temperature, ifkT is much smaller than the spacing between (c0) and (ei) orbetween e0 and ei, then P = (¿a¡V8)3n(e~<el>“e,/*r)'!. If ß varies little with n and (<0) ~ e0

Pn¡Pn-1 = 3 or log P(ch2) = 0.5

Aranow and Witten present partition data to show that thedifference in P values between adjacent members in a ho-mologous set of fatty acids is about 3. This factor has alsobeen observed by others4’9·80 for a variety of homologousseries.

A -CF2- group would be expected to affect its environ-ment a great deal more than a -CH2- unit would,79 but itstill has a very similar geometry. Therefore, it was predictedthat the P values of a hydrocarbon chain should differ from afluorocarbon chain if the flickering cluster theory holds, butshould be nearly the same if Aranow and Witten’s theory

CH4 in hexane -*· CH4 in H20 -22.7 holds. The following set (Table VI) of partition coefficientsC2H6 in hexane -*· C2H6 in H20 -18.1Liquid propane -* C3H8 in H20 -21.0Liquid benzene -* C6H6 in H20 -6.2 Table VI

These structures were later referred to as “flickeringclusters” to indicate their lack of stability. Since the entropylost in freezing a mole of water is 5.3 cal/deg and the unitaryentropy loss per mole of hydrocarbon entering the aqueousphase is only 20 cal/deg (see Table IV), either only four orfive molecules are associated with each hydrocarbon unit orthe structure is less firm than in pure ice.

The Frank-Evans point of view is that the stripping of theform-fitting sweater78 of water molecules from the apolarpart of the solute results in a large entropy change in therandomization of the water molecules. An alternative pointof view is that of Aranow and Witten.79 They reason that inthe aqueous phase the apolar chain of a solute molecule is

rigidly held in a favored rotational configuration by thestructured layer of water molecules surrounding it. In theorganic solvent its rotational oscillations are relatively un-

restricted. They write the canonical single particle partitionfunction, Z, for a molecule having n carbon-to-carbon bondsin the apolar environment as

Octanol-Water Partition Coefficients of Fluoro Compounds"

logLog P P/CF2

1. CF3CH2OH2. CF3CF2CH2OH3. CF3CF2CF2CH2OH4. CFaCOOC2H55. CF3CF2COOC2H5

0.41 ± 0.031.23 ± 0.061.81 ± 0.061.18 ± 0.042.12 ± 0.04

0.820.58

0.94

Zn (28)

Because of the threefold increase in the number of energylevels, the corresponding partition function in the waterphase is

Zn =

xP^Z^e-(“)/kTy (29)

“ Log P values are the result of four separate determinations madeat room temperature using vapor-phase chromatography foranalysis. Unpublished data: C. Church, F. Helmer, and C. Hansch.

throws some light on the problem.In comparing compounds 1 and 2, for example, one must

keep in mind the fact that the electron-withdrawing groups,when placed near elements containing lone pair electrons,usually raise the partition coefficient by an increment greaterthan simple additivity.10 However, for CF3 is 0.41 and for C2F5 is 0.4181 so that this effect is ruled out. Two ofthe three values are considerably higher than the value of0.5/CF2 predicted by the Aranow-Witten hypothesis, andtherefore the partitioning data favor the Frank-Evanshypothesis.

Hydrogen bonding is the next factor to consider in studyingthe energy requirements for phase transfer. This factor is ofparamount importance in determining the character of boththe solute and the organic solvent phase. Compounds such as

(78) E. Grunwald, R. L. Lipnick, and E. K. Ralph, J. Amer. Chem,Soc.,91,4333 (1969).(79) R. H. Aranow and L. Witten, J. Phys. Chem., 64, 1643 (1960).

(80) C. Hansch and S. M. Anderson, J. Org. Chem., 32, 2583 (1967).(81) W. A. Sheppard, J. Amer. Chem. Soc., 87, 2410 (1965).


alcohols, esters, and ketones have quite different propertiesthan hydrocarbons. Moreover, as solvents, it is not simplythe hydrogen bonding character of the pure compound whichmust be considered. One must keep in mind that rather largeamounts of water (especially when figured in molar terms)are present in these oxygen-containing solvents when sat-urated during the partititoning process (see Table VIII). Forexample, octanol dissolves in water only to the extent of0.0045 M. However, the molar concentration of water inoctanol is 2.30. The transfer of an alcohol or acid from thewater phase to a hydrocarbon phase may involve complete“dehydration” of the polar OH or COOH function, It seems

highly unlikely that such complete “dehydration” wouldoccur in, say, butanol which is 9 M with respect to watercontent at saturation. Even in octanol, which is 2.3 M withrespect to water at saturation, it is likely that most highlypolar functions would be more or less solvated by water and/or the hydroxyl function of the alcohol.

Certain solvents such as alcohols and amines can act as

both donors and acceptors in hydrogen bonding. This in-creases their versatility as solvents. For this reason Meyer andHemmi82 suggested using oleyl alcohol-water partitioncoefficients as a reference system for evaluating partitioningof drugs in biological systems. Earlier workers had usedesters (olive oil, cotton seed oil, etc.) to represent lipophilicbiophases. Since many NH and OH groups are present inenzymes and membranes, it is not surprising that alcohol-water systems give better correlations and thus have becomemore widely used as extrathermodynamic reference systems.

Other intermolecular forces which must be considered inthe partitioning process are dispersion forces arising out ofelectron correlation. It seems that these would play a minorrole in setting equilibrium positions of solutes. Dispersionforces involved in complex formation in solution will largelycancel out since, when a solute molecule leaves one phase andenters a new phase, it exchanges one set of London inter-actions for another.83

The energy required to transfer from the aqueous phase tothe organic phase any solute which contains two or moreformal charges is obviously going to depend heavily on thedielectric constant of the particular organic phase in question.Most of the water-immiscible organic solvents have dielectricconstants much lower than that of water, and thus chargedsolutes must contain rather large hydrocarbon residues tohave positive log P values. This combination makes themvery surface active and usually results in difficulties of mea-surement.

Amphoteric molecules such as amino acids, tetracycline,or the sulfa drugs are most lipophilic when they contain an

equal number of positive and negative charges. Typical de-pendence of log P upon pH is shown in Figure 1.

For bases which can accept one or more hydrogen ions,A”+, the partition coefficient, PA”+, is related to the parti-tion coefficient of an associated strong acid, PH+, by theexpression

iV‘ + = /f[PH+r (31)

This relationship for the 2-butanol-water system has beenverified84 by measuring PA»+ of ammonia, alanine, l-

(82) K. H. Meyer and H. Hemmi, Biochem. Z„ 111, 39 (1935).(83) R. S. Mulliken and W. B. Person, J. Amer. Chem. Soc., 91, 3409(1969).(84) F. Carpenter, W. McGregor, and J. Close, ibid., 81, 849 (1959).

100

Figure 1. Variation of apparent partition coefficient with pH:(left) J. Colaizzi and P. Klink, J. Pharm. Sci., 58, 1184 (1969);(right) W. Scholtan, Arzneim.-Forsch., 18, 505 (1968).

arginine, and L-histidyl-L-histidine, as well as Ph+ of thestrong acids HOEtS03H, CH3SO3H, HC1, HBr, HNOs, andHCIO4. A log-log plot of the P values gave a series of straightlines with a slope of 1 for ammonia and alanine, 2 for l-

arginine, and 3 for L-histidyl-L-histidine.Solutes which are ionized and completely dissociated in the

aqueous phase present additional complications to the treat-ment of partitioning as strictly an equilbrium process, such as

given in section II. The identity of the solute species in bothphases is rarely assured. If electrical conductivity resultedsolely from the current-carrying capability of single ions,then salts in organic solvents with relatively high dielectricconstants (e.g., nitrobenzene, 36.1; or nitromethane, 39.4)could be considered to be over 90% dissociated into singleions at 10-3 M.85·86 But as the dielectric constant decreases,the mutual energy of configurations where there are threeions in contact (A~C+A~) becomes comparable to kT.%1

At this point they are thermally stable and capable of carryingcurrent, and therefore conductance is not proof per se ofcomplete dissociation.

Even relatively hydrophilic ion pairs can be accommodatedin a lipophilic solvent such as cyclohexane if this solventcontains a small amount of a dipolar solvating agent. Inthe instance where the cation is the large lipophilic memberof the pair, the most effective solvating agents appear to bethose with acidic protons, e.g., chloroform, alcohols, andphenols.88 In the reverse situation where the small cationiccharge is unshielded, solvating species with nucleophilicsites (e.g., ethers, ketones, amides, and phosphate esters)are most effective.

In considering the partitioning of carboxylic acids andamines, it is convenient to work with the log P resultingfrom the addition or removal of a proton to create an ion.(This is analogous to the definition of values taken up on

p 542.) By this convention, log P = (log on)— (log

Pneutral) and will always have a negative sign for the more

polar ion is obviously more hydrophilic.For aliphatic acids, log P is about —4.06; for salicylic,

it is —3.09; for p-phenylbenzoic, it is —4.04. For a simplealiphatic amine (dodecyl), the log P of protonation is — 3.28.

(85) H. Falkenhagen, “Electrolyte,” S. Herzel, Leipzig, 1932,(86) J. C. Philip and . B. Oakley, J. Chem. Soc., 125, 1189 (1924).(87) R. Fuoss and F. Accascina, “Electrolytic Conductance,” Inter -

science, New York, N. Y., 1959, p 222.(88) T. Higuchi, A. Michaelis, T. Tan, and A. Hurwitz, Anal. Chem.,39, 974 (1967).


For amines containing an aromatic ring, the log PH +

values tend to vary (see Table XVII):phenothiazines = — 3.65

C6H5(CH2)3NH2 = -2.92

procaine = —4.14

Protonating an aromatic nitrogen appears intermediate;e.g., for acridine, log PH + = —3.90. Very little differencein the octanol-water log P was observed for the amine saltswhether the anion was chloride, bromide, or iodide.

It should be noted that if one wishes to measure the logPoctanol of a dissociable organic ion, he must buffer thesystem more than 4 pH units away from the pXa in mostcases. The actual ratio of ionic to neutral form in the organicphase can be determined from the following expressions:

[A-]log A-T (org) = (log P¡on - log P„eutr,ai) - ( - pH)

[HA]

log ^ÍÍJ(org) = (log Pion - log Pneutral) ~ (pH - PKa)[BJ

For example, in partitioning an aliphatic carboxylicacid with a pK„ of 4.5 and the aqueous phase buffered atpH 8.5, only Vio.oooth of the acid will be in the neutral formin the aqueous phase, and yet almost one-half of that presentin the octanol phase will be the un-ionized species.

Since the difference in log P between the ionic and neutralforms of solutes partitioned in other solvent systems islikely to be greater than that noted for octanol-water, it iseven more difficult to directly measure the P values for ionsin these systems. For instance, in partitioning codeinebetween CHCla and an aqueous phase 0.1 and 1.0 TV inHC1, the assumption was made that in neither case was themeasured value distorted by any free amine in the organicphase.89 However, values from Table XVII indicate that thelog Pchci3 of the free amine would be about 5.0 unitshigher than the hydrochloride, and therefore a pK* - pH dif-ference of 5 units (pXa = 6.04; pH = 1) is not sufficient toassure that only ion pairs are being partitioned.

It is somewhat unexpected to find the log P for the >N+-CHs group lower than that of the > N4-H group. In this case,the nature of the anion appears to make a small but realdifference in the log Poctanoi value. (For TV-hexadecylpy-ridinium, log PBr_ci = 0.12.) The following log Poctanoivalues were observed for adding both a methyl group and a

positive charge to an amine:

log P AnionChlorpromazine -5.35 ci-Pyridine -5.00 Br"CeH6(CH2)3N(CH3)2 -4.75 I"

The partition coefficient of ions between a nonpolar solventand water plays an essential role in the application of thesesolvents as liquid ion-exchange membranes for ion-selectiveelectrodes.60 A lipophilic anion, such as oleate, dissolved inthe solvent nitrobenzene can serve as the “site” species;see Figure 2. In theory, the selectivity among various cationsis completely independent of the chemical properties of the“site” species and depends solely on the difference in parti-

(89) G. Schill, R, Modín, and B. A. Persson, Acta Pharm. Suecica,2, 119 (1965).(90) G. Eisenman in “Ion Selective Electrodes," No. 314, R. Durst,Ed., National Bureau of Standards, Washington, D. C., 1969, pp 4-8.

Solution 1 Liquid membrane Solution 2

Rb+

Ll

Rb+Li+-

Rb+ (a)Li+ (a)

*— (Oleate) (b) —

cr- cr (c)

Figure 2. Ion-selective electrode (oleate in nitrobenzene): (a)Counterions which differ in log P; (b) the site ion (for ananion-selective electrode, dodecyl amine might be chosen);(c) co-ion.

tion coefficient of the ions in that solvent.90 For instance,the partition coefficient of monovalent cations between anyalcohol and water are not greatly different,91 and thereforethese solvents are not useful in liquid membrane electrodes.The partition coefficients in nitrobenzene, however, are

markedly different,92 and this solvent has been employed in a

useful electrode to measure [Li+] in the presence of [Rb+].90The partition coefficients for the iodides fall in the followingorder: Li+ < Na+ < K+ < Rb+ < Et4N+ < Bu4N+, whichis the order also found for the solvent system diisopropylketone-water.93

Using dodecylamine as a site species, the order of anionsensitivity in a nitrobenzene membrane sytem is I- > Br" >Cl- > F~.90 This is the same order as the partition coefficientsof the anions measured in that solvent.92

For ideal behavior in a liquid membrane electrode, thesite ion should be almost completely "trapped” within theorganic phase, resulting in almost negligible exchange ofco-ion; see Figure 2. Ideal behavior is also dependent uponcomplete dissociation of the site ions in the organic phase,and the concentration of site ions at which departure fromideality is noted may be a useful measure of the onset ofassociation into ion pairs. Ion selectivity depends onlyslightly upon ion mobility and rates of diffusion across phaseboundaries.94

Like nitrobenzene-water, the chloroform-water systemgives a wide range of P values for the counterions associatedwith any large organic ion.95-97 This again raises the questionof which system should one choose for a hydrophobic param-eter to be used in correlating biological activity. Perhaps ifone is investigating electrical potentials in isolated nerve

tissue, for example, an ion-selective system might give valueswhich rationalize more of the data. Yet it is widely accepted98that with most drugs the biological response in the intactanimal is only slightly dependent upon the nature of thecounterion (as long as initial solubility is achieved), and thusa model system which is not ion selective should be preferred.

The distinction between ion-selective partitioning systemsand the nonselective systems may be simply that the formerhave aprotic organic phases. In an extensive study of ionsolvation in protic vs. aprotic solvents, it has been shown99

(91) H. Ting, G. Bertrand, and D. Sears, Biophys. J., 6, 813 (1966).(92) J. T. Davies, J. Phys. Chem., 54, 185 (1950).(93) F. Karpfen and J. Randles, Trans. Faraday Soc., 49, 823 (1953).(94) H. L. Resano, P. Duby, and J. H. Schulman, J. Phys. Chem., 65,1704 (1961).(95) R. Bock and G. Beilstein, Z. Anal. Chem., 192, 44 (1963).(96) R. Bock and C. Hummel, ibid., 198, 176 (1963).(97) R. Bock and J. Jainz, ibid., 198, 315 (1963).(98) A. Albert, “Selective Toxicity,” 2nd ed, Wiley, New York, N. Y„1960, p 116.

(99) A. J. Parker, Quart. Rev. Chem. Soc., 163 (1962).


that anion solvation by protic solvents decrease strongly inthe order F~ > Cl- > Br~ > I- > picrate”, while in aproticsolvents the order is reversed. Even though for this studymethanol was used as the standard protic solvent (rather thanwater) and a ratio of solubilities rather than a partition co-efficient measured solvent affinity, these data are quiterelevant to this review. They predict the large range and cor-

rect order of P values for the above anions in the nitrobenzene-water system and predict a very small range in any alcohol-water system (nonprotic vs. protic solvents). The solvationvalues for cations100 would predict a smaller protic vs. aproticdifference, but the methanol vs. dimethylformamide valuesplace them in the expected order: Na+ < K+ < Cs+ < Et4N+ <BU4N+.

III. Experimental Methods

By far the most extensive and useful partition coefficientdata were obtained by simply shaking a solute with two im-miscible solvents and then analyzing the solute concentrationin one or both phases. However, mention should be made ofsome other fundamentally different techniques.

Occasionally the ratio of solubilities in two separate sol-vents has been measured and reported as a partition co-efficient.101 This is truly a value of P only at saturation and isapt to be quite different from the value obtained under theconditions of low solute concentration and with the twophases mutually saturated. As seen from Table VIII,the amount of water soluble in many solvents can be quitehigh and this modifies their solvent character considerably.Rather high concentrations of organic solutes are necessaryto saturate many solvents. Not only does this make forgreater solute-solute interactions, but such high concen-trations actually change the character of the organic phaseso that one is no longer dealing with, say, butanol as theorganic phase but with some mixed solvent. However, if theinformation desired relates to miscible solvents,99,100 thenthere is little choice in the matter. An extensive study hasbeen made of the solubility ratios of amino acids in a seriesof alcohols, and this should be consulted for experimentaldetails.102,103

Another procedure104 of limited application is that ofplacing a volatile solute such as ethanol in a closed system withtwo other solvents which need not be immiscible. If the con-centration of solute is determined in both solutions and if therelation between solute activity and concentration is knownin one of the solutions, the dependence of activity on con-centration in the other can be inferred. This method, whichresembles solvent isopiestic procedures, can be used at lowsolute concentrations.

A rapid method which employs automatic titration for thedetermination of partition coefficients of organic bases be-tween immiscible solvents has been described.105 To an aqueoussolution of the base hydrochloride, sufficient standard NaOH

(100) R. Alexander, E. C. F. Ko, A. J. Parker, and T. J. Broxton,J. Amer. Chem. Soc., 90, 5049 (1968).(101) B. Wroth and E. Reid, ibid., 38, 2316 (1916),(102) E. Cohn and J. Edsal, “Proteins, Amino Acids and Peptides,"Reinhold, New York, N. Y„ Í943, p 200.(103) T. McMeekin, E. Cohn, and J. Weare, J. Amer. Chem. Soc., 58,2173 (1936).(104) S. D. Christian, . E. Affsprung, J. R. Johnson, and J. D. Worley,J. Chem. Educ„ 40, 419 (1963).(105) A. Brandstrom, Acta Chem. Scand., 17, 1218 (1963).

is added to convert about 20% to the free base. The automatictitrator is then operated as a pH-Stat, and, when the immisciblesolvent is added and stirred, it removes only free base fromthe aqueous phase. From the ratio of NaOH added prior tothe addition of organic solvent, the partition ratio can be cal-culated.

Some solutes with surfactant properties cause troublesomeemulsions to form between two immiscible solvents. Usuallythese can be dispersed by centrifugation or long standingor a combination of both. If this fails, diffusion techniquescan be used, although they are distressingly time consuming.This method58 has yielded results consistent with other pro-cedures. It has also been shown57 how a partition coefficientcan be calculated from the difference between surface andinterfacial tensions, but the accuracy is probably not betterthan an order of magnitude.

It has been mentioned that Craig countercurrent distribu-tion procedures often yield valuable partition coefficient data.However, for purposes of characterizing or separating a par-ticular substance, it is desirable106 to work with a partitioncoefficient near 1. This is often accomplished through theuse of mixed solvents. Also, when a clean separation of solutecompounds is desired, concentrated buffers are used106 togive maximum shift of P with pH. As a result, many of thepartition coefficients calculated from Craig procedures havelittle comparative value because the solvent is unique orbecause the aqueous phase is at high ionic strength.

A perusal of the literature reveals that many differenttechniques have been employed for the simple problemof mixing and separating the two phases in order to obtainan equilibrium distribution of the solute. Many workershave used periods of shaking as long as an hour or more.Such a lengthy procedure is unnecessary. It has beenfound107 that simple repeated inversion of a tube withthe two phases establishes equilibrium in 1-2 min. Withalmost all of the many substances studied by these authors,equilibrium was reached with 50 inversions. Experience in our

laboratory has shown that about 100 inversions in roughly5 min produce consistent results. Very vigorous shakingshould be avoided since this tends to produce troublesomeemulsions. The clarity of the two phases is not a dependablecriterion of the absence of an emulsion, and therefore a

centrifugation step is recommended for precise determinations.This cannot be overemphasized. For convenience, partitioningcan be carried out in 250-ml centrifuge bottles fitted withglass stoppers. In this way centrifugation can be accomplishedwithout transfer of material. Avoiding cork or rubber stopperseliminates the possibility that impurities might be introducedby these materials or that some substances might be ex-tracted by such stoppers. Since it is desirable to work at lowconcentrations in each phase (0.01 M or less), small amountsof impurities can cause serious error.

In measuring about 800 partition coefficients between waterand octanol we have usually analyzed the solute in only one

phase and obtained the concentration in the other by dif-ference. However, if there is the possibility that absorptionto glass may occur, both phases must be analyzed. Such ab-sorption has been found to occur with ionic solutes.108 Ab-

(106) L. Craig, G. Hogeboom, F. Carpenter, and V. DuVigneaud, J.Biol. Chem., 168, 665 (1947).(107) Reference 22, p 159.(108) J. Fogh, P. O. H. Rasmussen, and K. Skadhauge, Anal. Chem.,26, 392(1954).


sorption may also be a serious problem when working withvery low concentrations of labeled compounds (<10~6 M).

It is quite helpful to estimate the partition coefficient in ad-vance of the determination (see section V). This allows oneto make a more judicious estimate of the volumes of solventsto employ. With very lipophilic molecules, for example, it isevident that relatively small volumes of nonpolar solventmust be used or there will be insufficient material left in theaqueous phase for analysis. For example, if a solute isthought to have a P value of 200, and 20 mg was partitionedbetween equal 100-ml volumes, the aqueous phase would endup with only 0.1 mg. If the analytical procedure has an in-herent error of 0.05 mg/100 ml, the P value could vary between133 and 400. If, however, 200 ml of water and 5 ml of non-

polar solvent were used, the water layer would contain 3.5mg or 1.75 mg/100 ml and the same analytical accuracywould limit the range of P values from 194 to 206. Withgood analytical procedures and proper volume choices of sol-vent, log P values in the range -5 to +5 can be measured.

As pointed out in section II.C, many partitioning systemsshow temperature dependence of about 0.01 log unit/deg inthe room-temperature range. Obviously, temperature con-trol is essential for highest accuracy and is most importantfor the more miscible systems. For most applications, espe-cially as an extrathermodynamic parameter for biologicalstructure-activity relationships, variations due to tempera-ture are hardly comparable to those inherent in the othermeasurements, and therefore we do not consider it a seriousshortcoming that most of the values in Table XVII are simply“at room temperature” without an estimation of what thatmight be.

IV. Linear Free-Energy Relationshipsamong Systems

Since partition coefficients are equilibrium constants, itshould not be surprising that one finds extrathermody-namic109 relationships between values in different solvent sys-tems. Such an assumption was implicit in the work of Meyer25and Overton26 who used oil-water partition coefficients tocorrelate the narcotic action of drugs. Smith46 also showedthe possibility of such relationships, but Collander5 was thefirst to express the relationship in precise terms.

log P2 = a log Pi + b (32)

Working with only his own partitioning data, Collanderexamined only the linear relationship between similar sol-vent systems. In particular, he showed that eq 32 held betweenthe systems isobutyl alcohol-water, isopentyl alcohol-water, octanol-water, and oleyl alcohol-water. Hansch,110using Smith’s data, later extended the comparison of rela-tively nonpolar systems using CHCls-water for Pi and thefollowing systems for P2: CC14, xylene, benzene, and isoamylacetate.

The most useful relationships for the study of solute-sol-vent interactions are obtained by defining a reference systemand making it the independent variable, Pi, in a set of equa-tions of the form of eq 32. Most of the reasons behind our

choice of octanol-water as the reference system have alreadybeen given, but another practical one is the fact that it is the

(109) J. E. Leffler and E. Grunwald, “Rates and Equilibria of OrganicReactions,” Wiley, New York, N. Y., 1963.(110) C. Hansch, Fármaco, Ed. Sci., 23, 294 (1968).

system with the largest number of measured values containingthe widest selection of functional groups. Furthermore, a

large portion of these measurements have been made in one

laboratory, and therefore should be more self-consistent.It is clearly evident from Smith’s data46 that, when the

nonpolar phases of the partitioning systems differ widely,and especially when the solute sets contain molecules whichcannot hydrogen bond along with those which can, eq 32does not give a good correlation. For example, in comparingbenzene-water with octanol-water, 52 assorted solutes givea regression equation with a poor correlation coefficient (0.81)and high standard deviation (0.55).

It might seem feasible to place all solutes in the order of aratio of P values from two standard systems and group them,if possible, on this basis. This can be useful when the objec-tive, for example, is limited to a comparison of Lewis acidstrengths by using the ratio of P values between a saturatedand unsaturated solvent system, hexane vs. p-xylene.111 San-dell112 used a similar ratio from the CHCL and diethyl ethersystems to reach some general conclusions about the relativepercentage of tautomeric forms of various solutes, but thissimplified system failed when applied to certain specific cases.For example, it erroneously predicted a sizable concentra-tion of imino form in a solution of benzenesulfonamide.113Infrared spectroscopy data114115 appear to directly contra-dict this conclusion.

It appeared that the simplest way to make such a separa-tion of solute types was to take the values from a single equa-tion and separate all the “minus deviants” into one categoryand the “plus deviants” into another. After one has done thisfor several solvent systems, one finds that the strong hydrogenbond donors are the “minus deviants” and the hydrogenbond acceptors are the “plus deviants.” The ether-watersystem is exceptional, for while it also segregates the donorsfrom acceptors, the deviations are reversed.

Some work has been done to establish a scale of valuesfor H donors116 and H acceptors,117 but these cover only a

small fraction of the solutes appearing in Table XVII. A rea-

sonable alternative was to place some of the more common

functional groups into “general solute classes” which wouldbe compatible with the “plus deviant” and “minus deviant”catagories as indicated by regression analysis. These classesalso had to be compatible with the well-known rules basedon the electronegativity and size of the two atoms bound bythe hydrogen atom;118 see Table VII.

It is to be expected that some changes in molecular struc-ture outside of the functional group will have important effectson H bonding, sufficient at times to change the assigned sol-ute class. Examples of this situation which have been allowedfor are seen in no. 5 and 13, but others can be expected also.

Whenever a solute molecule contained two or more non-

interacting functional groups, each of which would requireclassification as “A” and “B”, we have placed it in the class

(111) R. Orye, R. Weimer, and J. Prausnitz, Science, 148, 74 (1965).(112) K. Sandell, Naturwissenschaften, 53, 330 (1966).(113) K. Sandell, Monatsh. Chem., 92, 1066 (1961).(114) J. Adams and R. G. Shepherd, J. Org. Chem., 31, 2684 (1966).(115) N. Bacon, A. J. Boulton, R. T. Brownlee, A. R. Katritzky, andR. D. Topsom, J. Chem. Soc., 5230 (1965).(116) T. Higuchi, J. Richards, S. Davis, A. Kamada, J. Hou, M.Nakano, N. Nakano, and I. Pitman, J. Pharm. Sci., 58, 661 (1969).(117) R. W. Taft, D. Gurka, L. Joris, P. von R. Schleyer, and J. W.Rakshys, J. Amer: Chem. Soc., 91, 4794, 4801 (1969).(118) G. Pimentel and A. McClellan, “The Hydrogen Bond,” Rein-hold, New York, N. Y„ 1960, p 229.


Table VIIGeneral Solute Classes

Group “A” 1. AcidsH donors 2. Phenols

3. Barbiturates4. Alcohols5. Amides (negatively substituted, but not

di-N-substituted)6. Sulfonamides7. Nitriles8. Imides9. a Amides

Group “B” 10." Aromatic amines (not di-N-substituted)H acceptors 11. Miscellaneous acceptors

12. Aromatic hydrocarbons13. Intramolecular H bonds614. Ethers15. Esters16. Ketones17. Aliphatic amines and imines18. Tertiary amines (including ring N com-

pounds)° Classes 9 and 10 must be reversed when considering the ether

and oil solvent systems. 6 E.g., o-nitrophenol. c “Neutral” in CHC13and CClj.

which gave the best fit with that particular equation. It wasfelt that the best fit of the data would serve to categorize thedominant solvation forces in such cases. For example, p-methoxybenzoic acid is both an acid (class 1) and an ether(class 14). Regression equation “A” gave the best fit in thesolvent systems: benzene, toluene, and xylene (see TableVIII). This suggests that the H-donor ability of the carboxylgroup dominates in placing p-methoxybenzoic acid in themost poorly accommodated category when these solventsare compared to octanol. In the CHCls-water system, how-ever, p-methoxybenzoic acid is not so poorly accommodated(again in relation to the standard reference system), and ac-

tually the “N” equation fits it as well as the “A” (Table VIII).This suggests that the weak H-donor capability of the sol-vent, CHCls, increases the accommodation of this solute byinteracting with the ethereal oxygen.

Once a practical basis for sorting solutes was available, wecould study the set of equations (of the form of eq 32) relatingthe solvent systems to see if the slope and intercept valuescould give some indication of the solute-solvent forces atwork. In doing so, it was convenient to establish some sortof preliminary order to the solvent systems. Although thedipole moment, the dielectric constant, the solubility param-eter,119-122 and the molar attraction constant have eachbeen useful in establishing a scale for solvents in certain ap-plications, none seemed to put partitioning solvent systemsinto a sensible order. A simple scheme which did work wasto order them according to the amount of water they con-tained at saturation. In Table VIII they appear in this order.

In using the slopes and intercepts of the equations of TableVIII to study solute-solvent interactions as compared to thestandard solute-octanol interaction, we can consider the

slope value first. We can see that it is a measure of the solventsystem’s sensitivity to changes in lipophilicity of solutes. Bu-tanol—water, as expected, has the lowest slope value and theleast sensitivity. When this pair is saturated with one another,they are about as much alike as two separate phases can be.Since log P measures the difference in transfer energy betweenthe two, changes in solute character will register as only smalldifferences when compared to octanol.

Increasing the hydrocarbon chain length in the solventalcohol increases the dissimilarity of the alcohol-waterphases, and there is an increased sensitivity to solute changes.Apparently, a maximum sensitivity is reached at octanol forthe slope in the oleyl alcohol equation is also 1.0.

There is some basis for the postulate that the partitioningprocess, outside of hydrogen bonding, is the same for solutesin each system, and therefore if hydrogen bonding were ac-

counted for separately, the slopes of all the equations in Ta-ble VIII would be near 1.0. Some of the results reported byHiguchi and his coworkers116 can be interpreted in this man-ner. They have used the cyclohexane-water system where theorganic phase has a minimum of hydrogen-bonding ability,and to it have added a small amount of tributyl phosphate(TBP) or isopropoxymethyl phosphoryl fluoride (sarin) as

H-bond acceptors. By partitioning a set of substituted phenolsbetween the two phases they have calculated an equilibriumconstant for the solute-TBP complex. Table IX containstheir data and log Poctanoi values for the phenols, and fromit eq 33 and 34 have been formulated. The correlation be-

log Poctanol = 0.50 log Pcyclohexane "b 2.43 (33)nr s

9 0.791 0.391

lOg Poetarlo] = 1.00 lOg Pcyclohexane + 1.20 log " + 2.35 (34)nr s

9 0.979 0.140

tween partition coefficients in octanol and cyclohexaneis poor, as shown by eq 33. However, when correction ismade for the hydrogen-bonding ability of the phenols byadding a term in log XHb, a good correlation is obtained(eq 34). Moreover, the coefficient with log Peycioh.xane is1.00, indicating that in a rough sense the desolvation pro-cesses are the same for each system.

It is reasonable to propose that decreasing the lipophiliccharacter of the nonaqueous phase decreases the energy re-

quired to transfer a hydrocarbon solute (or a specific seg-ment of a solute, such as a methylene group) from the non-

aqueous to the aqueous phase, and this would result in a de-crease in the slope values in Table VIII in going from octanolto butanol. It would be logical to predict, therefore, that anyalteration of the aqueous phase in these partitioning systemsto make it more like the nonaqueous would also reduce thetransfer energy and lower the slope.

There are not a great deal of data in the literature whichare suitable for testing this hypothesis, but the investigationsof Feltkamp125 certainly support it. He measured the distri-bution of various barbiturates between diethyl ether and a50:50 mixture of dimethylformamide and water. Since DMFitself is not very well accommodated by ether (log Pethe,-water

(119) J. H, Hildebrand and R. L. Scott, “The Solubility of Nonelectro-lytes," 3rd ed, Reinhold, New York, N. Y., 1950.(120) L. J. Mullins, Chem. Reo., 54, 289 (1954).(121) S. Khalil and A. Martin, J. Pharm. Sci., 56, 1225 (1967).(122) J. A. Ostrenga, ibid., 58, 1281 (1969).

(123) P values for all of the solutes used to develop the equations arelisted in/. Org. Chem., 36, 1539 (1971), microfilm edition.(124) D, Burton, K. Clark, and G. Gray,/. Chem. Soc., 1315 (1964).(125) H. Feltkamp, Arzneim.-Forsch., 15, 238 (1965).


Table VIII

Solvent Regression Equations118

Log Peolv “ O Log Poctanol b

—HiO concn at saturation— H-donor solutes H-acceptor solutesC/t/llAHl -- ’/ · /1».' µ ** J** _

F—** O'*__Solvent(vs. HiO) 10*M aa

-Equation “yba n

r---r s a

--Equation “jb n

9"----r s

Cyclohexane 2.5 0.675 — 1.842 26 0.761 0.503 1.063 - 0.734 30 0.957 0.360(±0.24) (±0.48) (±0.12) (±0.25)

Heptane 3.3 1.056 — 2.851 10 0.764 0.916 1.848 - 2.223 11 0.954 0.534(±0.73) (±1.46) (±0.44) (±0.93)

CCh1 10.0 1.168 — 2.163 24 0.974 0.282 1.207 - 0.219 11 0.959 0.347(±0.12) (±0.15) (±0.27) (±0.37)

Xylene 18.8 0.942 — 1.694 19 0.963 0.225 1.027 - 0.595 21 0.986 0.230(±0.13) (±0.21) (±0.08) (±0.16)

Toluene 25.6 1.135 — 1.777 22 0.980 0.194 1.398 - 0.922 14 0.971 0.274(±0.11) (±0.16) (±0.22) (±0.37)

Benzene 26.0 1.015 — 1.402 33 0.962 0.234 1.223 - 0.573 19 0.958 0.291(±0.11) (±0.14) (±0.19) (±0.20)

CHC13= 68.4 1.126 — 1.343 28 0.967 0.308 1.276 + 0.171 21 0.976 0.251(±0.12) (±0.21) (±0.14) (±0.17)

Oils'* 72.5 1.099 - 1.310 65 0.981 0.271 1.119 - 0.325 14 0.988 0.233(±0.06) (±0.09) (±0.11) (±0.19)

Nitrobenzene 180 1.176 — 1.072 9 0.977 0.217(±0.23) (±0.20)

Isopentyl acetate 456 1.027 + 0.072 22 0.986 0.209(±0.08) (±0.13)

Ether 690 1.130 — 0.170 71 0.988 0.186 1.142 - 1.070 32 0.957 0.326(±0.04) (±0.05) (±0.13) (±0.12)

“Sole" EquationOleyl alcohol 712 0.999 - 0.575 37 0.985 0.225

(±0.06) (±0.11)Methyl isobutyl 950 1.094 + 0.050 17 0.993 0.184

ketone (±0.07) (±0.11)Ethyl acetate 1620 0.932 + 0.052 9 0.969 0.202

(±0.21) (±0.18)Octanol 2300 1.000 + 0.000Cyclohexanone 4490 1.035 + 0.896 10 0.972 0.340

(±0.20) (±0.30)Primary pentanols 5000« 0.808 + 0.271 19 0.987 0.161

(±0.07) (±0.09)sec- and tert- 5320/ 0.892 + 0.288 11 0.996 0.091

pentanols (±0.06) (±0.06)2-Butanone 5460 0.493 + 0.315 9 0.987 0.093

(±0.07) (±0.07)Cyclohexanol 6510 0.745 + 0.866 12 0.985 0.100

(±0.09) (±0.14)Primary butanols 9440» 0.697 + 0.381 57 0.993 0.123

(±0.02) (±0.03)“ The values in parentheses are the 95% confidence intervals. 6 The “N” equation is log Peen = 0.862 (±0.60) log Poctanoi — 0.626

(±0.70) (n = 6, r = 0.809, s = 0.462). = The “N” equation is log Pchcis = 1.10 (±0.09) log Poctanoi - 0.617 (±0.12) ( = 32, r = 0.974,s = 0.254). i Most liquid glyceryl triesters fit this equation; olive, cottonseed, and peanut oils were the most frequently used.6 n-Amyl alco-hol = 5.03 Min water; isoamyl alcohol = 4.50 Min water. / Water content measured for 2-pentanol only. * Water content measured for1-butanol only.

= —1.62),2 it should not greatly change the solventproperties of the water-saturated ether phase, but it mustgreatly reduce the protic nature of the aqueous phase. Thefollowing equation was derived using this rather limited setof solutes.

log Pether/H20—DMF = —0.321 + 0.400 log Poctanoinr s6 0.988 0.058

The equation with two additional values for hexobarbitaland phenobarbital was essentially the same (slope = 0.405)

even though these poorly predicted solutes lowered the valueof r to 0.86. It is apparent that this drastic reduction in theprotic character of the aqueous phase has reduced the sen-

sitivity of the ether-water system to changes in lipophilicityof solutes by a factor of 2.8 (i.e., 1.13/0.4). Diethylformamide,by disrupting the water envelope around a nonpolar solute,in all probability reduces the entropy factor in phase transfer.

The intercept value for each of the regression equations inTable VIII can be used as a measure of the lipophilicity of thesolvent in a slightly different fashion. It is apparent that the

intercept value in the equation for a given solvent system


Table IX

Relationship between Phenol PartitionCoefficients in Octanol and Cyclohexane

PhenolLog

P cyclohexane0 Log KweP

ObsdcLog

P octanol

CalcddLog

P octanol \AlogP\Unsubstituted -0.85 0.00 1.46 1.50 0.044-Me -0.14 -0.16 1.94 2.02 0.084-Et 0.40 -0.11 2.44 2.62 0.184-iW-Butyl 1.12 -0.27 3.31 3.15 0.173-F —0.85124 0.39 1.93 1.97 0.044-F -1.00 0.24 1.77 1.64 0.144-C1 -0.70124 0.48 2.39 2.24 0.164-N02 -1.93 1.33 1.96 2.01 0.052,3-(CH)4 0.52 0.16 2.98 3.06 0.08

° Some values are average of two determinations; see TableXVII. 6 From ref 117. c From ref 10 and 58. d Calculated using eq34.

is the log P for any solute which is distributed equally be-tween water and octanol; i.e., log PrxU<,oi = 0. Thus a nega-tive intercept for any equation indicates that the solvent ismore lipophilic than octanol, and a positive intercept indi-cates that it is more hydrophilic. This is more readily apparentif one examines a homologous series of solutes, for example,the carboxylic acids. The octanol log P values begin at —0.54for formic and rise to —0.17 for acetic and to +0.33 for pro-pionic. Therefore, it takes between two and three lipophilicmethylene groups to balance the hydrophilic carboxyl groupand allow the octanol to share the solute equally with water.

In the oleyl alcohol-water system, it takes one additionalmethylene group before a carboxylic acid becomes lipophilicenough to be equally shared; i.e., log P0i=yi ai« = 0 betweenpropionic and butyric. Similarly, it is noted that in nitroben-zene-water it takes two additional methylenes, in benzene-water it takes three, and in CCl4-water it takes about 4.5additional groups to bring the solute to an equal lipophiliclevel with the organic phase.

Using the intercept values from the “A” or “sole” equa-tion as a measure of the solvent's lipophilicity, we see thatthere is a very good correlation between these values and thewater content at saturation.

log (H20) — 1.077[intercept] + 0.249 (35)nr s

17 0.979 0.217

Sometimes it may be misleading to think of a scale of “li-pophilicity” as the simple reciprocal of a “hydrophilicity”scale, but eq 35 shows that the inability of a partition solventto “accommodate” water is a good measure of its lipophilicbehavior toward a great assortment of organic solutes.

A more complex kind of partition, but one which can bestudied by means of linear regression equations similar tothose in Table VIII, is that of the distribution of small organicmolecules between proteins and an aqueous phase. A largenumber of such examples are known which can be correlatedby an equation similar to eq 32.

log K = a log P + b (36)In eq 36, K is an equilibrium constant measuring the bindingof the small solute molecule by protein. In some work, theexpression log (B/F) has been used instead of K. B

represents the per cent of small molecules partitioned ontothe protein, while F is the per cent of small molecule in theaqueous phase. A number of such examples are given in Ta-ble X.

In other examples the binding constant is expressed as

1/C where C is the molar concentration of small moleculenecessary to produce a 1:1 (or higher, as indicated) complexof protein and small molecule.

The way the binding constant is defined greatly affects theintercepts listed in Table X so that only those defined in thesame way can be compared. The slopes, however, differ verylittle regardless of the system, the type of compound studied,or the way in which the binding constant is defined.

Omitting the slopes for examples 1, 2, and 9 where thework was done at 4° (since it is known the slopes forthe Hammett-type relationships are higher at lower tempera-tures), and omitting the rather deviant value of example 12,we are left with a set of 14 slopes with a mean value and stan-dard deviation of 0.55 ± 0.06. This is amazingly constant con-

sidering the variations in conditions. The relationship be-tween the results in Table X and those of Table VIII calls forfurther careful analysis. None of the slopes in Table VIII are

as low as 0.54; the lowest for a carefully studied system isthat of the butanols (0.72). In this sense, butanols behavemore like the proteins than the other solvents of Table VIII.In fact, Scholtan130 has shown that the binding of many drugsto serum protein follows the relationship

log K = 0.9 log P,-buoh + constant (37)

In eq 37, there is almost a 1:1 relationship between the loga-rithms of the two kinds of equilibrium constants. In thislimited sense butanol, saturated with water, resembles a pro-tein in structure.

Of course, in actual fact, saturated butanol which containsa greater number of water molecules than butanol molecules,is not at all like a protein. If the main driving force in thetransfer from water into octanol or onto a protein is desol-vation of the water about the solute, then we can postulatethat the degree of desolvation must be about the same in eachprocess. In the case of butanol, the solute molecule, in enter-ing the butanol phase, finds itself in a rather aqueous en-

vironment. While the structure of the “flickering clusters”around the solute must be largely broken up in butanol, more

such structures must be present than in solvents such as oc-

tanol or benzene. In the case of the proteins of Table X, sincethe weighting factor with the log P„ctanoi term is 0.5, one

could postulate that only half as much desolvation occurs on

the average in partitioning onto a protein as into octanol;that is, for a given increment in hydrophobicity (say, a phenylgroup), the driving force for partitioning onto protein is onlyhalf of that of partitioning into octanol. One way of ration-alizing this is to postulate that the solute molecules are parti-tioned onto the surface of the protein and in this way onlypartially desolvated. This seems a more logical explanationthan to assume that they are completely engulfed by protein

(126) C. Hansch in “Drug Design,” Vol. 1, E. J. Ariens, Ed., AcademicPress, New York, N. Y„ 1971, p 271.(127) A. E. Bird and A. C. Marshall, Biochem. Pharmacol., 16, 2275(1967) .

(128) C. Hansch and F. Helmer, J. Polym. Sci., Part A-l, 6, 3295(1968) .

(129) J. M. Vandenbelt, C. Hansch, and C. Church, unpublished results.(130) W. Scholtan, Arzneim.-Forsch., 18, 505 (1968).


Table X

Partitioning of Organic Compounds between Proteins and Aqueous Phases

Type of compound Macromoleculea R? a b n r s Ref T, °c

1. Miscellaneous BSA (1:1) 1/C 0.75 2.30 42 0.960 0.159 9 42. Miscellaneous BSA (3:1) 1/c 0.59 2.03 16 0.900 0.133 9 43. Barbiturates BSA (1:1) 1/c 0.58 2.40 4 0.961 0.137 9 RT4. Barbiturates BSA B/F 0.51 -1.22 17 0.896 0.181 126 RT5. RCOO- BSA K 0.59= -6.51 5 0.966 0.213 9 236. Miscellaneous BSA (1:1) 1/c 0.67 2.48 25 0.945 0.242 129 377. Penicillins Human serum B/F 0.49= -0.63 79 0.924 0.134 127 ~228. Thyroxine analogs Albumin K 0.46= 2.59 8 0.950 0.237 126 379. Miscellaneous Hemoglobin 1/c 0.71 1.51 17 0.950 0.160 9 4

10. ROH Ribonuclease K 0.50 -1.56 4 0.999 0.012 9 6211. Acetamides Nylon K 0.69 -7.16 7 0.961 0.203 128 26.512. Acetanilides Rayon K 0.84 -7.24 7 0.967 0.227 128 26.513. Barbiturates Liverj B/F 0.52 -1.14 5 0.973 0.124 126 RT14. Barbiturates Heart"1 B/F 0.62 -1.48 5 0.950 0.207 126 RT15. Barbiturates Kidney"1 B/F 0.53 -1.42 5 0.962 0.152 126 RT16. Barbiturates Lung"1 B/F 0.56 -1.50 5 0.956 0.173 126 RT17. Barbiturates Brain"1 B/F 0.52 -1.44 5 0.973 0.125 126 RT18. Barbiturates Muscle"1 B/F 0.48 -1.45 5 0.970 0.121 126 RT

° BSA = bovine serum albumin.6 C = molar concentration; B/F = ratio bound to free; for definition of K, see original article. = it valuesused instead of log P. d Homogenized.

(as they are in passing into butanol) but that the “sweater”of outer molecules is not completely stripped from the solute.

There are instances in which the slope relating binding tolog Poctanol is 1. For example, the correlation of log \jKm withlog P for chymotrypsin substrates131 and inhibitors is essen-

tially 1 for substituents thought to be binding in the p2 area.

Km is the Michaelis constant and is an approximate bindingconstant. Chymotrypsin is known to contain a deep cleftwhich may constitute the p2 area and, in this instance, com-

plete desolvation of the substituent may occur.

V. Additive-Constitutive PropertiesIt was apparent to Meyer25 and Overton,26 as well as the otherearly workers in the field, that in a homologous series thepartition coefficient increased by a factor of from 2 to 4 perCH2. Cohn and Edsal102 verified that this kind of additivityheld for the solubility ratios of amino acids in ethanol andwater. They also extended it to include values for the groups-CH2CONH-, OH, SH, and CeH5, and for dipolar ionization.Collander4 determined that AP/CH2 fell in the range of 2 to 4for the ether-water system and 1.8 to 3.0 for the butanol-watersystem. He also reported a range of values for when thefollowing substitutions were made: OH for H, NH2 for H,C02H for CH3, C02H for CONH2, and halogens for H. In viewof these long-standing observations, it is surprising that no

really systematic effort was made to study the additivecharacter of the partition coefficient until the early 60’s.

A. DEFINITION OF

Additivity was first established for a wide variety of groups in a

study of the substituent constant, , defined10 in an analogousfashion to the Hammett constant

= log Px - log PH

where Px is the derivative of a parent molecule, PH, and thus

(131) C. Hansch and E. Coats, J. Pharm. Sci., 59, 731 (1970).

7 is the logarithm of the partition coefficient of the functionX. For example, troi could be obtained as follows.

7 01~ log Pchlorobenzene log Pbenzene

B. SUBSTITUENT FREE ENERGIES ANDINTERACTION TERMS

It has been found that values are relatively constant fromone system to another as long as there are no special steric or

electronic interactions of the substituents not contained in thereference system. For example, it has been found that ttch3for groups attached to various benzene derivatives has a valuein the octanol-water system of 0.50 ± 0.04 for 15 differentexamples. The weak interaction of the methyl group withfunctions as active as a nitro group is exceptional. Most other values are not so constant with respect to electronic envi-ronment. For example, in 15 examples of ttNo2 in aromaticsystems, had a mean value and standard deviation of 0.01± 0.32.

The function is best viewed in extrathermodynamicterms. The symbols H-N-H and X-N-H can be used torepresent a solute nuclei (N), the first one unsubstituted andthe other containing the substituent X. The parameter

can then be defined by a comparison of two equilibria

H x, LH-N-H ^=±: H-N-H K, = (H-N-H)L/(H-N-H)H

H x2 LX-N-H X-N-H = (X-N-H)L/(X-N-H)H

The superscripts H and L denote the hydrophilic (H20) andlipophilic (solvent) phases and refer to the phase in which themolecule is located.

= log K2/K1

That is, the ratio of the equilibrium constants is equivalent tothe equilibrium constant for the reaction

X-N-HH + H-N-HL X-N-HL + H-N-HH (38)


The free energy change resulting from the introduction of X on

the first of the above equilibria would be

2.3RT log Kj>¡Ki = Gx_n_hl + Gh-n-hh —

Gx_n-hh — Gh-N-Hl (39)

If we assume that the free energy of an individual molecule ineq 38 can be represented as the sum of its parts and theirinteraction, we may write

Gx_n-hl = Gxl + Gnl + GhL +Gxnl + <-?hnl "b Gxhl (40)

In eq 40, the terms on the right represent the free energies ofthe substituents X or H and their interactions with the basicstructure N (GXNL) or each other (GXHL). Formulating theother molecules in this fashion and substituting into eq 39

yields

23RT log K<¡jKi = Gxl + Gxnl +Gxhl + GhH + Ghnh + Ghhh — Gxh —

Gxnh — Gxh11 — Ghl — G hnl — Ghhl (41)

Making substitutions of the type Gxl — Gxh = AGx, eq 41

is converted to

23RT log K,¡K, = AGx + AGXN +AGxh — AGh — AGhn — AGhh (42)

If the interaction terms can be neglected, then

= 23RT log ,/ = AGx - AGh (43)

When two functions are involved, the following equilibriamust be considered.

k3 LH-N-Y H-N-Y (44)

K3 = (H-N-Y)L/(H-N-Y)H

X-N-Y ^=±. X-N-Y (45)= (X-N-Y)L/(X-N-Y)H

Equation 46 can then be derived from eq 44 and 45.

= 2.3R71og KijKi = AGx + AGXN +AGxy — AGhy — AGh — AGhn (46)

Subtracting eq 43 from 46 yields

At = AGxy + AGhh — AGhy — AGxh (47)

extended indefinitely and that, for the present, one is limitedto the use of model systems working outside of classical ther-modynamics.

It has been shown10 that the difference in constants fromtwo different systems is highly dependent on electronic inter-actions. This is illustrated by eq 48-51 in which the Hammettfunction,109 , is the measure of electronic interaction. A goodcorrelation is obtained with phenols in eq 48. The positivecoefficient with cr indicates that an electron-withdrawing sub-stituent, X, will be relatively better accommodated by octanolwhen it is moved from benzene to phenol. Surprisingly enough,a poorer correlation is obtained using ~. The reason for thismay be that the linear relationship between At and does notcover a very wide range of values. For example, placingtwo nitro groups on phenol yields a negative At rather than a

positive At obtained for mononitro functions in eq 48.

1. Inductive EffectRelatively little systematic effort has been expended studyingsystems in which the inductive effect of one substituent onanother can be cleanly dissected away from other effects.

It is clear in the benzyl alcohols correlated by eq 49 thatelectron-withdrawing substituents increase log P values rela-tive to benzene. For example

Tn02 " log Pnitrobenzene log Fbeazene = —0.28

7 2 ~ log P4-r.itrobenzy 1 ale log Fbenzyl alo = 0.11

In this example it seems unlikely that the primary effect on

is the action of CH2OH on N02; it seems more reasonable toassume that the electron-withdrawing action of N02 on theregion near the OH function is responsible for At of 0.39.The inductive effect of the nitro group which is insulated fromthe OH by the CH2 unit is apparently making the lone-pairelectrons of the OH function less available for hydrogen bond-ing lowering the affinity of this function for the water phase.This same effect is quite apparent with anilines and phenolsbearing electron-withdrawing functions. While the inductivewithdrawal of electrons from the region of a function con-

taining lone-pair electrons often raises its value, this is notalways so. tCi from the benzene system is 0.71, while t4-ciin the nitrobenzene system is only 0.54, and t3.Ci is 0.61.

That the inductive effect is quite small with alkyl groups isillustrated by eq 52 and 53.

At — Tphenol Tbenzene = 0.82lT -f- 0.06

At — Tbenzyl ale ^Tbenzene — 0.47(7 “{— 0.04

At = Tphenoxyacetic acid Tbenzene = 0.36(7 4” 0.04

At — Tnitrobenzene Tbenzene = 0.51 (7 -0.28

n r s

24 0.954 0.09 7 (48)

11 0.937 0.086 (49)

22 0.754 0.100 (50)

20 0.676 0.250 (51)

For At to equal or approach 0, the four interaction termsmust be equal to or approach 0. (There is of course the un-

likely case where they might cancel each other so that At= 0.) As the number of changes in the systems under com-parison becomes larger, so do the interaction terms, and hencethe possibility that from very different systems will remainconstant becomes less likely. It is apparent from this analy-sis that the approach of Cratin61 (see section II.C) cannot be

TCH2 — log PEtN02 — log PMeN02 —

0.18 - (-0.33) = 0.51 (52)

tch2 = log Fprxoz — log /> 2 = 0.65 — 0.18 = 0.47 (53)

2. Resonance EffectThe effect of electron delocalization on values is well illus-

544 Chemical Reviews, 1971, Vol. 71, No, 6 A. Leo, C. Hansch, and D. Elkins

trated by the difference between aliphatic and aromatic

values shown in Table XI. The effect of moving functions from

Table XI

Comparison of Aromatic and Aliphatic Values

Aromatic tt Aliphatic

Log Pcmsx — Log Prx — Function log Pcm log Pub. », — „

NH2 -1.23 -1.19 -0.04I 1.12 1.00 0.12S-CH3 0.61 0.45 0.16COCHs -0.55 -0.71 0.16CONH2 -1.49 -1.71 0.22COOCHg -0.01 -0.27 0.26Br 0.86 0.60 0.26CN -0.57 -0.84 0.27F 0.14 -0.17 0.31Cl 0.71 0.39 0.32COOH -0.28 -0.67 0.39OCHg -0.02 -0.47 0.45OC6H5 2.08 1.61 0.47N(CHg)2 0.18 -0.30 0.48OH -0.67 -1.16 0.49N02 -0.28 -0.85 0.57

aliphatic to aromatic positions is a complex one. The aminogroup stands out by showing the smallest change, this despitethe fact that a large amount of evidence leaves no doubtabout the delocalization of the nitrogen lone-pair electrons.The higher value which should result from this effect isapparently offset by better hydrogen bonding of the twohydrogen atoms which increases affinity for the water phase.When the hydrogen atoms are removed, as in the N(CH3)2function, we see the expected value, that is, one somewhathigher than 3. With the more electronegative oxygenatom this effect is not observed. The largest is for N02,and it appeared possible that the acidity of the a-hydrogenatoms might be playing a role in conferring unusual hydro-philic character to the aliphatic nitro solutes. However, 2was found to be essentially unchanged for the tert-nitro de-rivative, 2-methyl-2-nitropropane.

With the exception of NH2, transferring any function froman aliphatic to an aromatic position results in an increase inlipophilicity. Actually, for NH2 is so small that it can beconsidered to be 0.

Replacing a single bond with a double bond results in aconstant of about —0.3. This can be illustrated as fol-lows by comparing _0 20 2- (=1.00) with -cn-cH- derivedfrom five systems (Chart I). If, indeed, log or is primarily

Chart l

-CH-CH- = lOg PCH3COCH2CH2CH—CH2 — logP ch3coch2CH3 = 1.02 — 0.29 = 0.73

-CH-CH- = Vs log -Pbenzene = Vs(2.13) = 0.71 -CH-CH = Vs lOg -Pnaphthalene = Ve(3.45) = 0.69 -CH-CH = log PC9H5OCH2CH—CH“> — log PceHaOCHs =

2.94 - 2.11 = 0.83 -cH-cH- = Vz (logRdiaiiyi — 1.00) = Vz(2.45 — 1.00) = 0.72

= 0.73 --0.27

determined (in apolar functions) by the removal of an en-

velope of structured water molecules, then it is not surprising

that -cH-cH- is the same in one of the conjugated doublebonds in naphthalene as in an isolated double bond in 5-hexen-2-one.

An acetylenic group has a somewhat lower value.

_0=0 = lOg Pl-pentyne ~ log Pc3Hs = 1.98 — 1.50 = 0.48

_ = = log PceHsCaCH log Pc6h0 = 2.53 — 2.13 = 0.40

Conjugation of -electron systems does not appear to resultin big changes in values even when a heteroatom is includedin the system. Table XII illustrates the amount of variance in

Table XU

Constancy of for -CH=CHCH=CH-

-CH-CHCH-CH-

Log Rindoie - log Rpyrroie = 2.14 - 0.75 = 1.39Log Pquinoline log Ppyridine = 2.03 0.65 = 1.38log Piaoquinoline log Ppyridine = 2,08 0.65 == 1.43Log Pacridine log Pquinoline = 3.40 2.03 = 1.37Log Pdibenzofuran log Pbenzofuran = 4.12 2.67 = 1.45Log Pbenzothiophene log Pthiophene = 3.12 1.81 = 1.31Log P naphthalene log Pbenzene = 3.45 2.13 = 1.32V= log Rbenzene = V=(2.13) = 1.42Log Pß-naphthol log P phenol 2.84 1.46 1.38Log P0-naphthoxyacetic acid log Pphenoxyacetic acid =

2.54 - 1.21 = 1.33 = 1.38 ± 0.036

-cH-cHCH-cH- in a variety of different aromatic systems.The mean value and standard deviation for the 10 systems is1.38 ± 0.036.

3. Steric EffectSteric effects can be quite varied in nature. The shielding oflone-pair electrons by inert alkyl groups produces a significantincrease in values.

3 = log P2-methylphenoxyacetic acid log RpOA =

2.10 - 1.26 = 0.84

CH3 — log P3-methylphenoxyacetic acid log PpOA

1.78 - 1.26 = 0.52

Shielding a hydroxyl function by inert groups such as 2,6-substituted phenols reduces hydrogen bonding and results in a

positive . This is most pronounced in the case of a nonpolarsolvent system such as cyclohexane.132·133

Crowding of functions may also reduce hydrophobic bond-ing with the opposite effect on . For example, pentachloro-phenol has a measured log P of 5.01, while its calculated valuewould be

log P = phenol + 2 0- + 2 „- + - =

1.46 + 1.38 + 2.08 + 0.93 = 5.85

Assuming electronic effects of each Cl atom to be containedin the corresponding value, ,,,,,:. = 5.01 — 5.85 =

0.84. Presumably, this would be the result of fewer water

(132) C. Golumbic, M. Orchin, and S. Weller, J. Amer. Chem. Soc.,71, 2624 (1949).(133) J. Fritz and C. Hedrick, Anal. Chem., 37, 1015 (1965).


molecules clustered around each chlorine atom in the penta-chloro derivative than in the monochloro derivatives.

1,2,3-Trimethoxybenzene is an interesting example of howthe steric effect can operate to inhibit resonance and thusdecrease .

log 6 3( 3)3 = log -fceHg + 3 3 = 2.13 — 0.06 = 2.07

The measured value is 1.53, indicating greater than expectedaffinity for the water phase. If we assumed that only the centralOCH3 is perturbed and that it is twisted out of the plane of thering so that resonance between the oxygen lone pair electronsand the electrons of the benzene ring is prevented, then thecentral OCH3 might be expected to have the value of an

aliphatic function. This can be tested as follows.

1TOCH3 ” log P\,2,3-trimethoxybenzene

log /’l.S-dimethoxybenzene = 1.53 2.09 — —0.56

The value for the “twisted -OCH3” (—0.56) is muchcloser to that of an aliphatic OCH3 (—0.47) than it is to an

ordinary aromatic -OCH3 (—0.02).Sometimes the steric effects of alkyl functions on the solu-

bility characteristics of an adjacent carbonyl function can bequantitatively correlated with the Taft Es parameter. Thepartition coefficients of a series of 2-alkyltriazinones are listedin Table XIII along with Ea values. The calculated log P values

Table XIIISteric Effect in Triazinones

O

LogPNo. R

Caledlog Pa Es

Obsdlog P

predby eq 54

Obsd —

pred1. CH3 -0.16 0.00 -0.16 -0.14 -0.022. c2h6 0.34 -0.07 0.46 0.41 0.053. AZ-C3H7 0.84 -0.36 0.93 1.04 -0.114. t'-CsH, 0.64 . -0.47 1.01 0.88 0.135. Z-C4H9 1.14 -0.93 1.39 1.57 -0.186. tert-C 4Hg 0.94 -1.54 1.70 1.60 0.107. Z-C5H9 1.65 -0.35 1.85 1.85 0.008. c-CeHn 1.81 -0.79 2.14 2.19 -0.059. /l-CgHis 2.35 -0.40 2.68 2.59 0.08

° The methyl derivative used as the “parent” compound andTalk from either the phenoxyacetic acid or benzene systems used tocalculate the “normal” log P values of the remaining compounds.

are those expected from the addition of irolkyi to unsubstitutedtriazinone. It is apparent that the observed values of Draber,Büchel, et a/.,134 are higher. Equation 54 rationalizes thisdifference in terms of Ea.

log Pobsd = 1.026 log Pcaicd - 0.392P, + 0.024 (54)nr s9 0.993 0.018

(134) W. Draber, K. Büchel, K, Dickore, A. Trebst, and E. PistoriusProgr. Photosyn. Res., 3, 1789 (1969),

Another instance in which chain branching results in hydro-philic shielding and increases log P (contrary to an expectednegative as explained in the following section) has beenreported136 in the study of a series of dialkylphosphorodi-thiotic acids. Branching apparently also increases the aciddissociation constant, an effect which would not be expectedfrom electronic forces alone.

Steric shielding of a tertiary nitrogen apparentlyexplains the difference in the partition coefficients be-tween the alio (planar and hindered access to N) andepiallo (N exposed at “bend”) isomers of corynantheidine-type alkaloids.136 In the heptane-water system, the for theallo-epiallo transition is +1.07 in one instance and +0.76 inanother. However, it is not clear from the proposed structuralformulas why there should be a much lower comparingthe normal (planar) with the pseudo (nonplanar) in two otherexamples [ ^ ^ ß — mitrociliatine) = +0.11; ^ ^ ^ — hirsutine) = +0.11].

Some care must be exercised in deciding whether a differencein observed partition coefficients between stereoisomers istruly the result of the balance of hydrophilic-lipophilic forces.For example, P values have been measured137 in benzene-water for the exo (P = 2.37) and endo (P = 4.23) epimers ofan analog of meperidine. However, the aqueous phase wasbuffered at 7.4 and, since the exo form is more basic (pKa =

8.35 vs. 8.19), there is a lower percentage in the un-ionizedform. The corrected P values are exo = 29 and endo = 30.The observed lower biological activity of the exo epimerstems from its pKa.

4. BranchingA normal aliphatic chain usually has a higher value than abranched chain. For example, 3- = 1.45 and 3- - , =

1.33 in the phenoxyacetic acid system. When branching occursat the functional group, the effect appears to be slightlygreater; e.g., íerí-BuOH = 0.37, 2-BuOH = 0.61, and 1-BuOH= 0.88. Similarly, log - ^ , = 0.03 while log =

0.31. In contrast to this, however, there seems to be no differ-ence between log P for isopropylbenzene and propylbenzene.Also, there appears to be no lowering of log P in teri-butyl-benzene. The observed value of 4.11 is what would be ex-

pected for the «-butyl derivative if calculated from the valueof 3.68 for propylbenzene. Accepting the fact that some dis-crepanices remain to be resolved, we have, for the purpose ofcalculating log P values, tentatively used the value of —0.20for branching.

5. Conformational EffectsAnother problem which must be taken into account in theadditive-constitutive character of log P is the conformationof organic compounds in solution. It might be expected thatwhen aliphatic chains become long enough, they would tendto coil up in solution with the formation of molecular oildroplets. With simple molecules such as monofunctionalstraight-chain aliphatic compounds, clear-cut evidence seemsto be lacking for such “balling-up” of chains. In fact, it ap-

(135) R. Zucal, J, Dean, and T. Handley, Anal, Chem., 35,988 (1963),(136) A. Beckett and D. Dwuma-Badu, J. Pharm, Pharmacol., 21, 162S(1969).(137) P. Portoghese, A. Mikhail, and H. Kupferberg, J. Med. Chem.,11, 219 (1968).


pears that it will be quite difficult to disentangle this phenom-enon from that of premicellular interactions.

If “balling-up” of an aliphatic chain occurred, one wouldexpect the number of water molecules held in the flickeringcluster around such a ball to be much less than the numberheld around the extended chain. This would mean a lowerdesolvation energy on phase transfer and, hence, a lesserincrement in partition coefficient—possibly an abrupt dis-continuity in log P as one ascends a homologous series.

A clear example of such changes in partition coefficient asone ascends a homologous series is lacking. In the RCOOHseries, normal behavior occurs up to decanoic acid.

av x/CH2 = Vsflog PC9H19C00H — log Pch3cooh) = 0.53

However, between decanoic and dodecanoic acid is muchsmaller than the 1.0 unit expected in terms of simple additvity.The log P values for dodecanoic acid were determined using1 HD-labeled material. Great difficulty was experienced in ob-taining reproducible results, and considerable uncertaintysurrounds the value of 4.20 for dodecanoic acid. Whether thisunexpectedly low value is due to a folding up of the aliphaticchain or a premicellular tail-to-tail dimerization remains an

open question. Other solvent systems also produce a constantincrement in log P per -CH2- group for fatty acid homologs.138This increment is about 0.6 in the heptane-water system forvaleric through myristic acids.139

The alcohol homologous series also shows the expectedincrease in log P with the addition of each CH2 unit. In thisseries

aV x/CH2 = 1/ll(l0g Pdodecanol log Pmethanol) ~ 0.52

there was some difficulty in obtaining constant log P valuesover a wide concentration range for alcohols of greater chainlength than Q2.

In summary, it would seem that “molecular oil droplet”formation does not occur with simple aliphatic compoundsbefore Ci4. If folding does not occur up to Ci4, it wouldimply that there is an inherent stability in the aqueous phaseof the aliphatic chain caused, perhaps, a by a restriction ofrotation around each C-C bond as Aranow and Witten pro-posed.79

The situation is of course much different when more thanone reactive center is present per molecule. It appears thatfolded conformations of many organic compounds in aqueoussolution can be detected through partitioning studies. Thisis well illustrated by a study of derivatives of the type C6H6-<DH2<DH2CH2X. When X = H, log P was found to be 3.68which is quite close to the calculated value: log Rbemene +3xCh2 = 2.13 + 3(0.50) = 3.63. Other mixed aliphatic-aro-matic compounds also give good agreement between calcu-lated and observed values. However, in comparing x values

Table XIVEffect upon x of Folding of Alkyl Chains

Function XIa x2i — 7 2

OH -1.80 -1.16 0.64F -0.73 -0.17 0.56Cl -0.13 0.39 0.52Br 0.04 0.60 0.56I 0.22 1.00 0.78COOH -1.26 -0.67 0.59COOCHs -0.91 -0.27 0.64coch3 -1.26 -0.71 0.55nh2 -1.85 -1.19 0.66CN -1.47 -0.84 0.63och3 -0.98 -0.47 0.51CONH2 -2.28 -1.71 0.57

Av = 0.60 ±

“ Log PceH5(CH2)3x — log PC6H5(ch2)3h. 6 Log Prx — log Pr.R is a normal alkyl group of four carbon atoms or less.

turn out to have a greater affinity for the aqueous phase thanone would expect from the corresponding aliphatic functions.Most surprising was the fact that for the two systems was

essentially constant regardless of the kind of function com-

pared. It was suggested that this greater than expected aqueoussolubility of phenylpropyl derivatives is due to folding of theside chain onto the phenyl ring. Such folding could be causedby the interaction of the dipole of the side chain with the x

electrons of the ring. It would also be promoted by intra-molecular hydrophobic bonding. However, the dipolar inter-action would appear to be critical in overcoming the smallforces which tend to keep the chain extended since propyl-benzene, lacking such a dipole, has the expected log P value.This compact form of the phenylpropyl derivative means a

smaller apolar surface for solvation and, hence, a lower en-

tropy change in the desolvation process of partitioning. Sincethe size or kind of polar function has little to do with , itseems likely that this function projects away from the ringside-chain complex.

—X CH,

Nmr evidence has been gathered140 to show that similarfolding occurs in compounds having the following structure.

O

CH,CH2CH.,

Obsd log PCaled log P

2.102.15

,OCH2CH=

2.942.81

between RX and CeH6(CH2)3X, a constant discrepancy was

observed as shown in Table XIV. The phenylpropyl functions

(138) A. Beckett and A, Moffat, /. Pharm. Pharmacol, 21,144s (1969).(139) D. Goodman, J, Amer. Chem. Soc., 80, 3887 (1958).

(CH2)3OR

It has also been suggested141 that such folding results in a

lower than expected log P for vitamin K. Folding is includedas one of the possible group interaction parameters for a x-

additivity scheme developed for the cyclohexane-water sys-

tem.141

(140) B. Baker, M. Kawazu, D. Santi, and T. Schwan, J. Med. Chem.,10, 304 (1967).(141) D Currie, C. Lough, R. Silver, and H. Holmes, Can. J. Chem.,44, 1035 (1966).


Certainly folding must be considered whenever a calculatedlog P must be used. The following two examples indicatehow the problem can be treated in a straightforward manner.

Log P for diphenhydramine = 4.26 + 0.30 — 0.73 + 0.50— 0.95 = 3.38, which would be adequate for most purposes,considering that the observed log P is 3.27. In the above ex-

ample, 4.26 is 2(log Pc„h5). The value of 0.30 is for a CH2 onwhich branching occurs. The value of (—0.73) for the OCH2moiety is obtained by subtracting 1.50 from 0.77, the valuefor log PetoEt- For the -N(CH3)2 unit we have used the value of

— 0.95 obtained for the solute, C6H5(CH2)3N(CH3)2. It is as-sumed that folding of diphenylhydramine occurs in aqueoussolution, just as it did in the amine model system used in thecalculations.

chlorpromazine

As another example log P for chlorpromazine can be calcu-lated as 4.15 + 0.70 + 0.60 = 5.45, which is in satisfactoryagreement with the observed log P = 5.35.

The value of 4.15 is log P for phenothiazine. To this isadded rrci of 0.70 and 0.60 for T(ch2)3n(ch3)2. For the sidechain, was calculated from a model in which the opportunityfor folding was the same as for chlorpromazine.

7 ( 2)3 ( 3)2 = log PceH5(CH2)3N(CH3)2—

log Pc6h6 = 2.73 - 2.13 = 0.60

The oleyl alcohol-water partition coefficients of a series ofphenoxyacetamide derivatives142 appear to provide furtherexamples of folding over a benzene ring. In this case, thedeviations from additivity in values appear to be maximizedwhen folding over the ring brings together hydrophobic por-tions of two para ring substituents.

The basic structure investigated can be depicted as

CH2=CHCH > f~\—OCH ,C—M R^

OCH;l

When Pi = P2 = methyl, logP = 1.53; ethyl, 2.51; n-butyl,1.80.

Folding of the phenoxyacetamide side chain over the ben-zene ring might be expected to show a constant as wasindicated in the examples in Table XIV. But after the ex-

pected increase in log P in ascending the series from dimethylto diethyl, a sudden decrease in lipophilic character is notedwith the substituent chains of greater length. This observation

(142) T. Irikura, YakugakuZasshi, 82, 356 (1962).

can be explained if it is postulated that folding will occur inall cases, but if the alkyl chains, Pi and P2, are sufficientlylong, they will be placed in such close proximity to the p-allylgroup that cancellation of some hydrophobic character due tooverlapping occurs.

Evidence that hydrophobic overlap can, indeed, lower thepartition coefficient can be seen in molecules that are con-strained to take an overlapped position. An example would be

paracyclophane, whose log P would be expected to be closeto twice that of xylene, if the entire hydrophobic area were

exposed.

paracyclophane

The observed value as shown in Table XVII is even lowerthan that of xylene itself, and thus it appears that only one-halfthe potential hydrophobic area is “exposed.”

Of course, we must assume that in all these determinationsof P values care was taken to work below cmc. It is conceivablethat if a constant solute concentration were employed through-out a homologous series, the cmc would be exceeded with thehigher members, giving falsely low log P values for them.While part of the effect noted in the phenoxyacetamide seriescould have arisen from this cause, it is highly unlikely thatall of it can be explained in this fashion, especially since thebiological response of the series so closely follows the mea-sured log P values.

Although an actual conformational change which bringsa polar group on a side chain in close proximity with the

electron cloud on the ring seems the best way to explainthese negative At’s (observed — calculated), nevertheless, thereare some apparent weaknesses in this hypothesis. First of all,it seems entirely possible that the close approach of the polargroup and the ring, which causes the hydrophobic chain tofold on itself, might eliminate a corresponding amount ofpolar bonding with water, and the loss in hydrophilic bondingmight cancel the loss in hydrophobic bonding. Furthermore,the folding must occur in the aqueous phase to cause theunexpectedly low log P, but it is difficult to imagine any in-duced polar force or charge-transfer condition which wouldbe effective in a medium as polar as water. Finally, once theinitial ir lowering is encountered in several homologous series,no additional effect is seen as the chain length is increased,even though a larger hydrophobic area is presumed to becoming into close contact. This is very apparent in a series of3-substituted 2-hydroxynaphthoquinones143 where the same— is noted whether the polar group and ring are separatedby three methylene units or nine. Of course, in a chain longerthan three carbon atoms, the entropy gained through hydro-phobic overlap might be exactly cancelled by the energy neededto overlap the hydrogen atoms as each C-C bond is rotated inthe manner needed for folding the chain.

It is to be expected that solutes which can readily form intra-molecular hydrogen bonds will adopt this favored con-

(143) L. Fieser, M. Ettlinger, and G. Fawaz, J. Amer. Chem. Soc., 70.3228 (1948).


figuration during partitioning and that additivity will cer-

tainly be affected. Salicylic acid provides a typical example.

log Po-hydroxybenzoic acid log Pp-hydroxybenzoic i

2.21 1.58 0.63

—O-H

The for a six-membered H-bonded ring is positive, as

expected, because intramolecular H-bonding would reducethe affinity for the aqueous phase.

An even further reduction in hydrophobicity is possiblewhen two ortho groups are involved:

—0.CO,HJL i.OH

log P (Caled) log P p-hydroxy ben zoic acid + (OH para to CO,H)

= 1.58 + (-0.30) = 1.28

log P (obsd) = 2.20 = +0.92

An intramolecular H bond of the type (-N— · · · O) in asix-membered ring is not expected to be as strong, and the is found to be smaller.

log Panthranilic acid log Pp-aminobenzoic acid

1.21 0.68 +0.53

VI. Uses of Partition MeasurementsA. COUNTERCURRENT DISTRIBUTIONThe relationship between the partition coefficient of a par-ticular solute and the number of transfers necessary to prop-erly characterize the distribution curve or to separate it fromclosely allied impurities is adequately covered in the litera-ture.22’106144-147 It is a common practice to make a numberof separate preliminary runs with both solute and suspectedimpurity in several solvent systems to attempt to optimize thetwo solvents used for the final distribution. Following thecalculation procedures presented in section V and using thevalues listed in Table XVII as “parent” molecules, it may bepossible to obtain reliable estimates of partition coefficientsof a great number of solutes for many systems in which mea-surements have not yet been made. This procedure mightconsiderably shorten the time required to find optimal ex-traction conditions. Furthermore, as more knowledge isgained on the effect of different solvents upon solute con-formation (section V.D), better advantage could be taken inenhancing selectivity by providing an environment with pre-cisely the right balance of conformational averages.25 Thisknowledge might also prove helpful in predicting the possi-bility of metastable conformational forms which can cause an

apparent shift in the partition ratio during fractionation.

B. MEASUREMENT OF EQUILIBRIAThe use of partitioning measurements to determine the equi-librium constants for the reactions

(144) L. Craig, C. Columbio, H. Mighton, and E. Titus, J. Biol. Chem.,161, 321 (1945).(145) R. Priore and R. Kirdani, Anal. Biochem., 24, 360 (1968).(146) L. Craig, /. Biol. Chem., 155, 519 (1944).(147) B. Williamson and L. Craig, ibid., 168, 687 (1947).

BH+ B + H+aq

HA ^ H+ + A-org

2HA (HA),HA + , , (+ ( ), , + ·2 ,0)

has been discussed in section II.B.Many of the partition coefficient values reported in

Table XVII for solutes which are metal ion complexingagents60·148’149 have been measured in order to determine theequilibrium constant for the reaction of the type

M"+(W) + hH,C(0, M(HC)»[0) + «H+(w)

where M is the metal of valence n, H,C is the neutral complex-ing agent (e.g., dithiazone), and (w) and (o) refer to the waterand organic phases, respectively.

Another type of equilibrium studied by partitioningmethods is that between an aldehyde and amine in forming aSchiff base. With salicylaldehyde160 151 a study of the distribu-tion as a function of pH must take into consideration a sec-ond equilibrium

The shape of the curves depicting this relationship are seen inFigures 3 and 4. In each figure, section 1 of the curve repre-sents the P value for free aldehyde, section 2 that of the Schiffbase, and section 3 that of the phenoxide ion of the Schiffbase. From separate evaluation of the dissociation constants ofthe components of the Schiff base, the log of the formationconstant, log K¡, is calculated to be 4.75 for the n-butyl-salicylidenimine and 4.57 for the methyl analog.

C. RELATIONSHIP TO HLB ANDEMULSION SYSTEMS

The HLB (hydrophile-lipophile balance) system, which was

established on a purely empirical basis,162 has been a verypotent tool in the hands of emulsion technologists, but it hasbeen felt for some time that even more rapid strides could bemade in this field if this system could be directly related tothe partition coefficient which is in turn based firmly on

thermodynamics. Experimental difficulties have made such a

task very difficult,163 but Davies, who studied the kinetics ofcoalescence in emulsion systems, has proposed an equation154which relates the two in simple fashion

(HLB - 7) = 0.36 In 1 ¡P

From this relationship it appears possible to give extrathermo-dynamic significance to each structural element in deter-

(148) S. Balt and E. Vandalen, Anal. Chim. Acta, 30, 434 (1964).(149) B. Hok, Svensk Kem. Tidskr., 65, 182 (1953).(150) R. Green and P. Alexander, Aust.J. Chem., 18, 329 (1965).(151) R. Green and E. Measurier, ibid,, 19, 229 (1966).(152) W. Griffin, /. Soc. Cosmet. Chem., 1, 311 (1949).(153) W. Griffin, ibid., 5, 249 (1954).(154) J. T. Davies, Proc. Int. Congr. Surface Activ., 2nd, 1, 476 (1957).


Figure 3. Formation of «-butylsalicylidenimine and partitioningbetween toluene and water.

Figure 4. Formation of methylsalicylidenimine and partitioningbetween toluene and water.

mining the molecule’s ability to function as a wetting agent,detergent, or defoamer.61·155

(155) P. Becher, “Emulsions, Theory and Practice,” Reinhold, NewYork, N. Y„ 1966, p 233.

D. MEASUREMENT OF DISSOLUTION ANDPARTITIONING RATE OF DRUGS

It is widely accepted that the dissolution rate of any drug givenin solid form can have a marked influence upon the amounteffectively absorbed. Since drug absorption is also affectedby its effective partition coefficient, it is desirable to measurethese properties simultaneously. This becomes more importantin view of the observation that some surfactants are capableof increasing the rate of solution while simultaneously lower-ing the rate of partitioning.156 With drugs that are poorlywater soluble, the usual measurements of solubility ratesrequire large volumes of water so that the drug concentrationis far below the saturation level. Yet this often means that a

separate extraction step must be carried out so that a suf-ficiently high concentration of drug is obtained for accurateanalysis.

As a model system, hard, nondisintegrating tablets ofsalicylic acid of uniform surface areas were stirred understandard conditions in aqueous buffer (pH 2) with an upperoctanol phase present.168 The system can be described asfollows.

A —> B —> C

A = weight of drug in tablet form, B = weight of drug inaqueous phase, C = weight of drug in octanol phase; then ifW, = weight of drug needed to saturate the aqueous phase,and using equal volumes of the two phases, the kinetic equa-tions are

— dA/dt = h(Wa - B)

dB/dt = ki(Ws - B) - k,B

dC/dt = kiB

In the early stages of dissolution, Wey> B and

— dA/dt = k\Wa (55)

Furthermore, for lipophilic drugs, a steady-state concentrationof B is quickly attained

dB/dt = 0 = ki(Wa - B) - ktB (56)

and

dC/dt = A:2B = h(Wa - B) = -dA/dt (57)

The rate of appearance of drug in the lipid phase is easilymeasured and becomes equal to the dissolution rate in theaqueous phase.

If partitioning between aqueous and organic phases is toserve as a model system of how a biologically interestingsolute passes through membranes in living tissue, then therate at which equilibrium is attained might be as importantas the equilibrium value itself. For solutes of similar structure,the activation energies for phase transfer are often approxi-mately equal, and therefore the transfer rate constants areproportional to the equilibrium constants, P.92 However, an

interesting exception was reported94 when a more rapid rateof partitioning from water to butanol was found for KC1than for NaCl, even though their P values are approximatelyequal. The measured difference in activation energy betweenthese salts was 0.8 kcal/mol, which probably was due to

(156) P. J. Niebergall, M. Patil, and E, Sugita, J. Pharm. Sci., 56,943(1967).


Figure 5. Effects of gentle rocking on the interfaces. Partitioningrate apparatus: Doluisio and Swintosky Y-tube.

SCHULMAN-TYPE CELL

Figure 6. Magnetic stirrers used to study rate of transport acrosslipoid barrier; A, B, and C have the same meaning as in Figure 5.

differences in the loss of hydration as the ions entered thebutanol phase.

Two basically different types of apparatus have been de-signed for partitioning rate studies. Doluisio and Swintosky167employed an inverted Y tube in which the oil phase in theneck was the only connecting “link” between the separateaqueous phases in the arms (see Figure 5). A gentle rockingmotion was applied which gradually expanded and contractedthe interfaces. This accelerated solute transfer but normallywas insufficient to cause emulsion problems.

Earlier, Schulman94 devised a two-compartment cell inwhich the separated aqueous phases were independentlystirred from below while the “connecting” oil phase wasstirred from above (see Figure 6). This apparatus has theadvantage that the interface area remains constant, and there-

(157) J. Doluisio and J. Swintosky, J, Pharm. Sci., S3, 597 (1964).

fore partition studies can be made on various solutes in thepresence of trace amounts of surfactants (e.g., phospholipids)at the oil-water interface.

Either type of apparatus is capable of providing useful infor-mation on the rate of transfer from one aqueous environmentthrough an organic phase (simulating a membrane) to a secondaqueous environment. If the solute is placed initially in com-

partment A at pH 2 and compartment C is at pH 7.4, one has amodel for transport across the gastric membrane.

The basic importance of partitioning rate studies cannot beseriously questioned, but the interpretation of the results isstill subject to some ambiguity. For example, Augustine andSwarbrick168 used a Schulman-type cell to study the effect oflipid polarity on the rate of transport of salicylic acid. As thepolarity of the lipid phase was increased (by increasing themole fraction of isoamyl alcohol in cyclohexane), there wasan increase in rate at which salicylic acid left the first aqueousphase. This is the expected result and confirms the work ofKhalil and Martin121 who used a Y-tube apparatus. However,this same increase in polarity also increased k2, the rate atwhich salicylic acid left the lipid phase for the second aqueousphase. This is unexpected and contrary to Khalil and Martin'sfindings. Augustine and Swarbrick then found that, whilekeeping the surface to volume ratio constant, they couldreverse the order of k2 if they increased the stirring rate in theaqueous compartments. Then k2 did decrease with increasinglipid polarity, and the value for k\ was essentially unchanged.

Other discrepancies between measurements using the Y-tubeand the Schulman cells have been noted, and it appears thatsome of the conditions assumed in the theoretical develop-ment that are not being met under all experimental conditions.For instance, it is assumed that the rate-determining step isthe actual crossing of the interface boundary. This should bethe case if the diffusion layer is of the order of magnitude of30 µ in thickness.94 Some care is required to adjust the stirringrate between that which is so slow that diffusion becomesrate determining and a stirring rate which is so great thatnonlaminar flow breaks up the interface.

E. LIQUID ION-EXCHANGE MEDIA ANDION-SELECTIVE ELECTRODES

The application of partition coefficients to the study of liquidion-selective electrodes has been discussed in section II.D.It should be emphasized that the selectivity is dependent uponthe nature of the organic solvent and not on the nature of thesite species (alkyl acid or amine).

F. MEASUREMENT OF HYDROPHOBICBONDING ABILITY. STRUCTURE-ACTIVITY PARAMETERS

In the introduction it was pointed out that in the past decadefar more partition coefficients have been determined in con-

nection with biological structure-activity relationship studiesthan for all other purposes combined. A large number of thesestudies have already been referred to,8’169 and the usefulnessof the octanol-water parameter to predict the binding ofsolutes to serum albumin and to purified enzymes has been

convincingly established.

(158) M. Augustine and J. Swarbrick, ibid., 59, 314 (1970).(159) W. Scholtan, K. Schlossman, and H. Rosenkranz, Arzneim.·Forsch., 18, 767 (1968).


Table XV

Improved Values”

FunctionPhenoxyacetic

acids FunctionPhenylacetic

acids Function Benzoic acids

3-F 0.22 3-Me 0.54 4-C1 0.782-C1 0.76 3-CFs 1.21 3-OCH2CO2H -0.762-Br 0.84 3-CN -0.23 Phenols4-Br 1.19 3-OCHs 0.09 3-CN 0.224-1 1.43 3-CO2H -0.27 4-NH2 -1.442-Me 0.84 3-SO2CH3 -1.35 Anilines4-Me 0.60 4-OH -0.862-Et 1.39 Nitrobenzenes2-NOi -0.04 4-OCH2COzH -0.37

" Differing by more than 0.05 from those listed in ref 10.

Evidence is rapidly accumulating which supports the pos-tulate that simple, nonspecific bonding of solutes is capable notonly of markedly affecting enzyme action through allostericeffects, but that it often produces biologically important modi-fications of membrane function by a similar mechanism.For example, it has been shown that the action of alkanols inthe protection of red cells against hypotonic hemolysis is alinear function of their hydrophobic character as measuredby partitioning experiments160 and, furthermore, that theconcentration which affords hemolytic protection is verynearly the same as that which causes anesthesia.161 Thepartition coefficient of alcohols between red cell ghosts andwater has been measured, and it was found that in goingfrom water to membrane, the free energy of transfer permethylene group was the same as that between water andoctanol, namely, = — 690 cal/mol.161

The usefulness of a “bonding” parameter based on parti-tion values from a single reference system can be greatlyextended if not every value required in every structure-ac-tivity study need be measured. The principles of additivity forthe octanol-water system were covered in section V, andexamples of how values in Table XVII can be systematicallyapplied in this fashion are given in the following section.

VII. The Use of Table XVIIThe amount of partitioning data uncovered in the presentstudy was great enough to warrant its storage, manipulation,and retrieval by computer. It will be noted that some of the logPoctanol values listed in Table XVII differ slightly from thosepublished earlier from this laboratory. Generally, the differ-ences resulted from the use of improved analytical techniquesand the values in Table XVII should be considered more re-liable. The significant changes in constants from those con-tained in ref 10 appear in Table XV.

In Table XVII the data have been sorted in their most usefulform; namely, the solutes are sorted first by empirical for-mula, then alphabetically by name, and finally by solvent sys-system.162

(160) H. Schneider, Biochim. Biophys. Acta, 163, 451 (1968).(161) P. Seeman, S. Roth, and H. Schneider, ibid., 225, 171 (1971).(162) As stored in the computer, each solute has also been given aunique Wiswesser line notation (“The Wiswesser Line-Formula Chemi-cal Notation,” E. G. Smith, Ed., McGraw-Hill, New York, N. Y.,1968). A comparison of r values by functional groups is greatlyfacilitated by referring to a printout sorted by a permuted alphabeticlisting by WLN notation.

The solute name appears in the right-hand column of TableXVII, and the reference from which the data were obtainedappears in column 4. Column 6 lists the measured log P forthe solute in the solvent system which appears in column 3.This value has been corrected for ionization, if any, and dimer-ization if measurements were reported over a sufficiently wideconcentration range. The values are footnoted (column 5) as

required. Column 7 lists the calculated log P for that solutein the octanol-water system. The regression equations usedfor this calculation appear in Table VIII together with thevalues for the standard deviation (s), the correlation coef-ficient (r), and the number of data points (n) which were avail-able to establish the relationship. While the standard devia-tions indicate that some of these “regression values” are notsufficiently reliable for some purposes, nevertheless, they are

useful in providing the only common scale of lipophilicitysince only 20% of the values in the entire table are from a

single system.Space limitations and the absence of small letters and italics

in computer printing precluded the use of the Chemical Ab-stracts system of nomenclature. For convenience in computeralphabetizing, the following rules were followed.

1. Aliphatic chains—branching: I = iso, S = secondary,and T = tertiary, as usual. “Normal” isomers are as-sumed if not specified; i.e., butyric acid = «-butanoicacid. N = nitrogen; e.g., N-methylaniline.

2. Aliphatic chains—location from primary functionalgroup is designated by Greek letter: A = a, B = ß,G = y, D = , E = e, and W = ; e.g., a-bromopro-PIONIC ACID.

3. Position on benzene rings

(a) if only two functional groups or substituents: O= ortho, = meta, and P = para, and the letterprecedes the name; e.g., o-nitrophenol.

(b) if three or more substituents, numbering is fromprimary functional group; e.g., 3,4-dimethyl-phenol.

4. In all other ring systems, a numbering system is usedregardless of the number of substituents; e.g., 3-amino-pyridine, 2-naphthol.

5. For sorting and retrieval purposes, many trivial names

were relegated to a secondary position; e.g., m-dihy-

droxybenzene/resorcinol/ ; o-dihydroxybenzene/cat-ECHOL/.


6. In the empirical formula, the subscript 1 is expressedand not assumed.

It is unlikely that, for the foreseeable future, there will bemeasured log P values for more than a small fraction of theinteresting molecules which might be needed in structure-activity work. One of the aims of this present article is to makeit possible to calculate, with a reasonable degree of confidence,the log P values in one common system (octanol-water) for awide variety of molecules for which values have not, or per-haps cannot, be determined. The present section will explainhow the calculation procedures given in section V can becombined with the regression equations of Table VIII and thedata in Table XVII to yield calculated values of the highestpossible confidence level.

It was evident in section V that there are often several“routes” by which one can calculate a Poctanoi value, depend-ing upon the choice of “parent” molecule and how substruc-tures are pieced together. If the computed values by all the“routes” agree within ±0.1 log unit and also agree with anylog Poctanoi for that solute appearing in Table XVII as calcu-lated from another solvent system, then one can accept an

average value with some confidence. If there are some widelydivergent values, however, then one must choose the “route”which has the greatest likelihood of yielding an accuratevalue. In order to help make such a choice, we have assigned“uncertainty units” (uu) to each type of calculation step sothat the route with the lowest sum is the one which can be usedwith greatest confidence. Although these “u” units have beenassigned by considering the average deviation in log P valuesof solutes with the required structural differences, and even

though they can be directly added to the standard deviationsof the regression equation values (see Table VIII), they are notto be considered as standard deviations in the strict sense.

They are listed in Table XVI. The standard deviations of theobserved log Poctanoi values are used if given in the reference;otherwise, an arbitrary uu of 0.05 is taken.

The following examples illustrate this procedure [thesuperscripts mean that the values were obtained from (a)Table VIII, standard deviation; (b) Table XVI; (c) TableXVII],

(A) Menthol: no log P0„t measured

(1) Regression from oil-water system

log P„ot = (3.25c and 3.37c) = av 3.31

uu = 0.28a

log Poet = 3.30c + (-0.23) = 3.07

uu = 0.02b + 0.04b = 0.06

(3) C6H5OH + (CH3)2CH- + -CH3

1.23 (1.50 - 0.20) 0.52

log P„ct = 1.23= + 1.30b + 0.50b = 3.03

Table XVI

“Uncertainty Units”Uncer-

per taintyCalculation step or units Comments and

step or group group [uu) exceptions

1. -CH2- 0.50

2. Branching(a) in C chain -0.20

(b) of functionalgroup -0.20

(c) ring closure -0.093. Double bond -0.304. Folding -0.60

5. IntramolecularH-bonding 0.65

6. Equivalence ofaliphatic OH andnh2 0.00

7. Aliphatic groups(a) -COOH -0.65(b) -OH -1.16(c) -NH2 -1.16(d) -C=0 -1.21(e) -CN -0.84(f) -o- -0.98(g) -conh2 -1.71(h) -F -0.17(i) -Cl 0.39(j) -Br 0.60(k) -I 1.00

0.02 (a) - lower if betweentwo very polargroups, e.g., malonicacid

(b) lower if foldinginteraction possible(section V.D)

0.02 (a) Sign of tt changes ifsteric blocking ofpolar group possible

0.050.020.030.05 (a) See unusual case of

phenoxyacetamides(section V.D)

0.10

0.05

0.030.030.030.030.040.050.050.030.040.040.05

For aromatic substituents, use r values and standard deviations(as uu) appearing in T. Fujita, et al., J. Am. Chem. Soc., 86, 5175(1964).

uu = 0.02b + 0.08b + 0.02b = 0.12

Route 2 should be chosen for several reasons. It has thelowest uu value. The electronic effect on of the differencebetween an aliphatic and aromatic OH group is preciselyallowed for. Adding the isopropyl group adjacent to the OHin route 3 may involve a steric blocking of its hydrophiliccharacter.

(B) n-Propylamine: no log Poct measured

(1) Equivalence of OH and NH2

log Poet (propanol) = 0.34=

uu = 0.07b

(2) (CH3CHNH2CH3) - (branch)

log Po=t = -0.03= - (—0.20)b = 0.17

uu = 0.02b + 0.05b = 0.07


(3) «-Propylamine (4) Regression from z-BuOH-water —0.39 0.14a

log Pod (regression from ether-water) = 0.37

uu = 0.27a

(4) «-Butylamine — methyl

log Poct = 0.81= - 0.50b = 0.31

uu = 0.02b + 0.02b = 0.04

Since route 4 has the lowest uu and is reinforced by (1) and(3), it is preferred over (2).

(C) Lactic acid: log P„ct = —0.62=

(1) Hydroxyacetic acid + methyl + branch =

CH3CHOHCO2H

log P„„t = -1.11= + 0.50b + (—0.20)b = -0.81

uu = 0.05° + 0.02b + 0.05b = 0.12

(2) Regression from ether-water

log Poct (av of 5) = —0.80

uu = 0.19a

(3) (CH3)2C(0H)C02H — methyl — branch = lacticacid

log Po=t = -0.36= - 0.50b - (—0.20)b = -0.68

uu = 0.05= + 0.02b + 0.02b = 0. 9

The measured log Poct agrees quite well with that arrived atby route 3. The values arrived at by routes 1 and 2 should notbe totally disregarded, however, because the presence of an

appreciable amount of polylactic acid impurity in the samplemeasured by Collander could be responsible for an observedvalue which was 0.1 to 0.2 unit too high.

(5) Regression from CHCl3-water 0.08 0.27a(av 2)

Clearly the value by route 5 is eliminated from considerationand a value in the range of —0.36 to —0.40 is preferred.

O

(F) Atropine <^N—CH,^)—O—C—CH—CH,0H

- [OH] + [QH.jCH.CXXH]+

[CH,,OH] + [branch]

log Poct = -0.28= - (— 1.16)b + 1.30= +(-0.66)= + — 0.20b = 1.32

uu = 0.27a + 0.05b + 0.02= + 0.02= + 0.02= = 0.38

(2) As (1) but log P tropine regr. from z-BuOH-water

log P,-buoh = 0.21= - (—1.16)b + 1.30= +(-0.66)= + (—0.20)b = 1.81

uu = 0.15a + 0.05b + 0.02= + 0.02= + 0.02= = 0.26

The measured log Poct for atropine is 1.81 which is in agree-ment with route 2. The uncertainty of route 1 is not that muchworse than (2), but the measured value for tropine in ether-water appears very doubtful.

(G) p-zV-Methylaminobenzoic acid, TV.TV-dimethylamino-ethyl ester

(1) <(\—CH^qh

(D) Acetonylacetone: log PMt not measured

log P uu

(1) Regression from ether-water —0.19 0.19a(2) Log Poct (acetone)= X 2 —0.48 0.10(3) 2-Butanone + acetone — methyl =

CH3COCH2CH2COCH3

log Poct = 0.29= + (-0.24)= - 0.50b = -0.45

uu = 0.02= + 0.05= + 0.02b = 0.09

The choice clearly favors the range —0.45 to —0.48.

(E) Levulinic acid: log P„ct not measured

(1) ch3coch3 + ch3co2h =

ch3coch2ch2co2hlog Poct = -0.24= + (-0.17)= = -0.41

uu = 0.05= + 0.02= = 0.07

(2) 2-Butanone + aliphatic -CG2H

log P„ct = 0.29= + (—0.65)b = -0.36

uu = 0.02= + 0.03b = 0.05

CH;NH COOCH,CH,N(CH.):

(1) CH3NH- + (C6H6COOCH2-) + (-CH2N(CH3)2)

log P = (0.50b - 1.23*) + 2.12= + 0.27= = (1.66)

uu = 0.01b + 0.02b + 0.02b + 0.05d = (0.10)

log P(c„rr)168 = 2.03

uu = 0.18

(2) Regression from oil-water

log P„ct = 2.01=

uu = 0.29a

(3) Log Poct (measured) = 1.95=

In these first examples, the amount of interaction betweenthe component parts used in the calculations was either smallor it could be taken into consideration (as in G). In the follow-ing example this is not the case, and it can be seen that it ispossible to use the proposed method of calculation to supportan erroneous measured value.

log P uu

(3) Regression from ether-water —0.40 0.19a(av 3)

(163) tnh2 = —1.23 uses benzene as the “parent.” Correcting forelectronic effects (ref 10) using (-COCHO = 0.39, we correct ir by0.37 and add to the uu by 0.08.


(H) Antipyrene

0II

„C—CH

'Nr-C—CH,X'CH:i

The value of 0.21 should be favored because it has the lowestuu value, but one could attempt to verify it by calculation.

0

Z(—N

,C—C—HI

—C-CH,

, I double , ,

1 (bond)

(•Me in closed·,

2l ring /

Log P = 2.13° + (-0.21)° +(—0.30)b + (0.27° - 1.0)b + (—0.20)b +

( —0.18)b = 0.53

uu = 0.02° + 0.02° + 0.03b + 0.05c +0.04b + 0.02b + 0.04b = 0.22

Without any allowance for an interaction between theamide and amine nitrogen atoms, route 5 would supportroute 2. With such a variety of values to choose from and no

clear preference indicated by uu values, the only safe course isto measure the P value directly. In this case log Pon turned outto be 0.23 and the route 4 was vindicated.

Acknowledgment. This work was supported under ResearchGrant CA 11110 and Contract No. 70-4115, both from theNational Institutes of Health.

cmc

E,<*);GHHA

log P uu h2c(1) Log Post regression from -0.06° HLB

ether-water 0.27a KA

(2) Log Post regression from 0.53° Xrssoc

CHCL-water 0.27aKd

(3) Log Post regression from -0.12° 0.28aoil-water 0.15° 0.28a Khb

(4) Log Post regression fromz'-BuOH-water

0.21°0.15a

k,l·

LM"+NN

n

n

n

(o)P

p*

P'

Ptfa7

Rr

r

s

S

TT

VIII. Glossary of Terms ßVs

A- anionic form of acidic solute wa degree of ionization (w)B neutral form of basic solute XBH+ protonated form of basic solute zC molar concentration

critical micelle concentration (molar)steric parameter as defined by Taftaverage energy level of y'th groupfree energyenthalpyneutral form of acidic solutedihydric complexing agenthydrophile-lipophile balancedissociation constant of single molecules into ions

in aqueous phaseassociation constant of single into double molecules in

lipoid phase; equals 1/ATddissociation constant of double into single molecules

in lipoid phaseassociation constant between hydrogen bond donor

and acceptorassociation constant for formation of complex or imineBoltzman constantmilliliters of lipoid extracting phasemetal ion carrying charge of n+

(in counter-current distribution) position of peak(in partition calculation) concentration of un-ionized

solute in water at first concentration level (in mol/1.)(in counter-current distribution) total number of tubes(in partition calculation) concentration of un-ionized

solute at second concentration level (in mol/1.)(in regression equations) number of data points treatedorganic (or oil) phasepartition coefficient; nonpolar/polar phase; refers to

concentration of neutral solute unless specified (onlyexception is in eq 19 and 20 where P refers to pres-sure)

apparent partition coefficient (total solute measured,regardless of form)

thermodynamic partition coefficient = ratio of molefractions in nonpolar/polar phases,

negative logarithm of acid ionization constanthydrophobic substituent constant; = log P% —

logPngas constant(in regression equations) correlation coefficient(in counter-current distribution) specific tube numberstandard deviationentropyelectronic parameter as defined by Hammett(in counter-current distribution) fraction of total soluteabsolute temperaturechemical potential (per mole)molar volume of solventml of aqueous solution being extractedwater phasemole fractionparticle partition function (quantum mechanics)state function (quantum mechanics)


Table XVII sorted by empirical formula, then name, then solvent number, then reference."’MEASURED "LOGP OCT" FOLLOWED BY OTHERS CALC FROM SPECIFIED EQ IN TABLE VIII

NO. SOLVENT REF FOOT LOGP LOGP EMPIRICAL NAMENOTE SOLV OCT FORMULA

1 OILS 164 22 0.6C 0.94 a AR1 ARGON2 NITROBENZENE 92 46 -5.04 BRIK1 POTASSIUM BROMIDE3 CCL4 165 1.35 BR2 BROMINE4 CS2 165 1.89 BR2 BROMINE5 BROMOFORM 166 1.80 BR2 BROMINE6 N-BUTANOL 91 46 -1.82 -3.03 CL1CS1 CESIUM CHLORIDE7 N-BUTANOL 91 46 -1.74 -2.92 CLIK1 POTASSIUM CHLORIDE8 N-BUTANOL 94 46 -1.74 -2.94 CL1K1 POTASSIUM CHLORIDE9 NITROBENZENE 92 46 -5.36 CL1K1 POTASSIUM CHLORIDE

10 N-BUTANOL 91 46 -1.55 -2.66 CL1LI1 LITHIUM CHLORIDE11 N-BUTANOL 91 46 -1.76 -2.96 CL1NA1 SODIUM CHLORIDE12 N-BUTANOL 94 46 -1.74 -2.94 CL1NA1 SODIUM CHLORIDE13 SEC-BUTANOL 94 46 -1.19 CL1NA1 SODIUM CHLORIDE14 N-BUTANOL 91 46 -1.74 -2.92 CL1RB1 RUBIDIUM CHLORIDE15 CCL4 167 51 1.29 CL2 CHLORINE16 OILS 168 46 -0.46 0.06 B CL2HG1 MERCURIC CHLORIDE17 DIETHYL ETHER 2 -1.74 -1.42 A 0201 DEUTERIUM OXIDE18 OILS 2 -3.15 -1.64 A D201 DEUTERIUM OXIDE19 OILS 164 22 0.23 0.66 B HE1 HELIUM20 CCL4 169 0.54 I1BR1 IODINE MONOBROMIDE21 CCL4 169 -0.70 I1CL1 IODINE MONOCHLORIDE22 NITROBENZENE 92 46 -3.74 I IK 1 POTASSIUM IODIDE23 NITROBENZENE 92 46 -5.00 I1LI1 LITHIUM IODIDE24 NITROBENZENE 92 46 -4.59 I1NA1 SODIUM IODIDE25 NITROBENZENE 92 46 -3.60 I1RBI RUBIDIUM IODIDE26 CHCL3 165 2.12 12 IODINE27 BENZENE 170 2.59 12 IODINE28 NITROBENZENE 170 2.29 12 IODINE29 PRIM. PENTANOLS 47 -1.66 12 IODINE30 CCL4 166 1.93 12 IODINE31 CS2 166 2.77 12 IODINE32 DOCECANE 165 1.87 12 IODINE33 HEXADECANE 165 1.59 12 IODINE34 BROMOFORM 166 2.62 12 IODINE35 OILS 164 22 0.88 1.16 B KR1 KRYPTON36 OILS 164 22 0.55 0.92 B N2 NITROGEN37 CCL4 171 1.15 040S1 OSMIUM TETROXIDE38 CCL4 172 1.09 040S1 OSMIUM TETROXIDE39 OILS 164 22 2.04 2.05 B RD1 RADON40 OILS 164 22 1.16 1.37 B XE1 XENON41 OILS 173 -1.04 0.25 A HICLl HYDROGEN CHLORIDE42 DIETHYL ETHER 174 -0.64 -0.44 A H1F1 HYDROFLUORIC ACID43 CHCL3 174 12 -2.92 -1.43 A HI F1 HYDROFLUORIC ACID44 DIETHYL ETHER 175 26 0.84 0.86 A H1N3 HYDROGEN AZIDE45 DIETHYL ETHER 174 0. 86 0.88 A H1N3 HYDROGEN AZIDE46 CHCL3 174 -0.16 1.07 A H1N3 HYDROGEN AZIDE47 SEC-BUTANOL 84 -0.44 -1.15 H201 WATER48 DIETHYL ETHER 176 -1. 18 -0.92 A H202 HYDROGEN PEROXIDE49 DIETHYL ETHER 177 -1.36 -1.08 A H202 HYDROGEN PEROXIDE50 DIETHYL ETHER 178 -0. 94 -0.70 H202 HYDROGEN PEROXIDE51 DIETHYL ETHER 174 -1.19 -0.92 A H202 HYDROGEN PEROXIDE52 CHCL3 179 26 -2.78 -1.29 A H202 HYDROGEN PEROXIDE53 CHCL3 174 12 -3.34 -1.82 A H202 HYOROGEN PEROXIDE54 BENZENE 179 26 -2.30 -0.89 A H202 HYDROGEN PEROXIDE55 I-BUTANOL 179 26 -C.48 -1.19 H202 HYDROGEN PEROXIDE56 I-BUTANOL 178 -0.41 -1.09 H202 HYDROGEN PEROXIDE57 NITROBENZENE 179 26 -2.30 -1.03 H202 HYDROGEN PEROXIDE58 PRIM. PENTANOLS 177 -0.85 -1.38 H202 HYDROGEN PEROXIDE59 PRIM. PENTANOLS 180 -0.85 -1.37 H202 HYDROGEN PEROXIDE60 ETHYL ACETATE 178 -0.60 -0.70 H202 HYDROGEN PEROXIDE61 I-PENT. ACETATE 178 -1.11 -1.33 H202 HYDROGEN PEROXIDE62 N-BUTANOL 181 10 -1.00 H2Q4P1 ORTHOPHOSPHATE ANION63 HEXANOL 181 18 -0.52 H204P1 ORTHOPHOSPHATE ANION64 N-BUTANOL 181 10 0.30 H207P2 PYROPHOSPHATE ANION65 HEXANOL 181 18 0.73 H207P2 PYROPHOSPHATE ANION66 DIETHYL ETHER 174 0. 95 0.96 A H2S1 HYDROGEN SULFIDE67 CHCL3 174 0. 89 1.44 N H2S1 HYDROGEN SULFIDE68 DIETHYL ETHER 174 -1.96 -0.90 B H3N1 AMMONI A

69 CHCL3 174 -1.35 -1.37 B H3N1 AM 70 SEC-BUTANOL 84 19 -1.09 -2.04 H3N1 AMMONI A

71 TOLUENE 68 -1.40 -0.35 B H3N1 AMMONIA72 PRIM. PENTANOLS 182 -0.85 -1.49 H3N1 AMMONI A

73 CCL4 7 -2.35 -1.56 B H3N1 AM 74 DIETHYL ETHER 174 -2.28 -1.87 A H3N101 HY DRQXYL AMINE75 CHCL3 174 -2.58 -1. 13 A H3N101 HYDROXYLAMINE76 DIETHYL ETHER 174 -2.34 -1.23 8 H4N2 HYDRAZINE77 CHCL3 174 -1.35 -1.37 B H4N2 HYDRAZ INE78 BENZENE 183 -1.65 -0.60 B H4N2 HYDRAZINE79 I-BUTANOL 184 -0.66 H5N101 AMMONIUM HYDROXIDE80 PRIM. PENTANOLS 184 -0.87 H5N101 AMMONIUM HYDROXIDE81 OILS 173 0.20 0.64 B C1CL1N1 CYANOGEN CHLORIDE82 OILS L 73 2.42 2.44 B CLCL3N102 CHLOROPICRIN83 OILS 173 2.66 2.64 B C1CL4 CARBON TETRACHLORIDE84 CCL4 185 -0.75 CU INI IODINE CYANIDE65 OILS 173 2.08 2.16 B C1S2 CARBON DISULFIDE86 OILS 82 1. 70 1.84 B C1S2 CARBON DISULFIDE87 OCTANOL 186 1.97 1.97 CIH1CL3 CHLOROFORM88 OILS 173 1.86 1.98 B C1H1CL3 CHLOROFORM89 DIETHYL ETHER 187 0.38 0.45 A C1H1NI HYDROCYANIC ACID90 DIETHYL ETHER 174 0.26 0.35 A C1H1N1 HYDROCYANIC ACID91 CHCL3 187 -0.67 C1H1N1 HYDROCYANIC ACID92 CHCL3 174 -0.66 0.62 A C1H1N1 HYDROCYANIC ACID93 BENZENE 187 -0.35 1.07 A C1H1N1 HYDROCYANIC ACID94 BENZENE 188 12 -0.57 0.81 A C1H1N1 HYDROCYANIC ACID95 CCL4 187 -1.38 ClHlNi HYDROCYANIC ACID96 ETHYL BROMIDE 187 -0.45 C1H1N1 HYDROCYANIC ACID57 BROMOETHANE 187 -0.45 C1H1N1 HYDROCYANIC ACID98 DIETHYL ETHER 3 -0.96 -0.72 A C1H2N2 CYANAMIDE99 OILS 2 -2.35 -0.91 A C1H2N2 CYANAMIDE

100 PRIM. PENTANOLS 189 -0.30 -0.68 C1H2N2 CYANAMIDE

556

NO.

1021031041051061C7108109110111112113114115116117118119120121122123124125126127128129130131132133134135136137138139140141142143144145146147148149150151152153154155156157158159160161162163164165166167168169170171172173174175176177178179180181182183184185186187188189190191192193194195196197198199200

Chemical Reviews, 1971, Vol. 71, No. 6 A. Leo, C. Hansch, and D. Elkins

SOLVENT REF FOOT LOGP LOGP EMPIRICAL NAMENOTE SOLV OCT FORMULA

ETHYL ACETATE 189 12 -0.19 -0.26 C1H2N2 CYANAMIDEOI-I-PR. ETHER 189 12 -0.71 -0.28 C1H2N2 CYANAMIDEME-I-BUT.KETONE 189 -0.23 -0.27 C1H2N2 CYANAMIDEDIETHYL ETHER 188 12 -0.96 0.00 B C1H201 FORMALDEHYDEOCTANOL 5 -0.54 -0.54 C1H202 FORMIC ACIDDIETHYL ETHER 190 -0.52 -0.34 A C1H202 FORMIC ACIDDIETHYL ETHER 191 -0.40 -0.31 A C1H202 FORMIC ACIDDIETHYL ETHER 192 -0.45 -0.28 A C1H202 FORMIC ACIDDIETHYL ETHER 46 -0.40 -0.23 A C1H202 FORMIC ACIDDIETHYL ETHER 36 -0.43 -0.25 A C1H202 FORMIC ACIDCHCL3 45 12 -2.50 -1.03 A C1H202 FORMIC ACIDCHCL3 36 -2.12 -0.69 A C1H202 FORMIC ACIDOILS 193 -1.84 -0.44 A C1H202 FORMIC ACIDBENZENE 45 -2,95 -1.55 A CIH202 FORMIC ACIDBENZENE 44 -2.70 -1.28 A C1H202 FORMIC ACIDBENZENE 193 -2.57 -1.15 A C1H202 FORMIC ACIDN-BUTANOL 190 -0.08 -0.62 C1H202 FORMIC ACIDSEC-BUTANOL 190 0.03 -0.47 C1H202 FORMIC ACIDXYLENE 193 -2.38 -0.97 A C1H202 FORMIC ACIDTOLUENE 193 -2.58 CIH202 FORMIC ACIDTOLUENE 41 -2.66 -0.73 A C1H202 FORMIC ACIDNITROBENZENE 48 -1.67 -0.51 C1H202 FORMIC ACIDPRIM. PENTANOLS 190 -0.26 -0.73 CIH202 FORMIC ACIDETHYL ACETATE 194 -0.23 -0.30 C1H202 FORMIC ACIDCCL4 45 26 -3.12 C1H202 FORMIC ACIDDI-l-PR. ETHER 190 -0.84 -0.42 C1H202 FORMIC ACID2-8UTAN0NE 190 0.12 0.39 C1H202 FORMIC ACIDME-I-BUT.KETONE 195 -0.34 -0.37 C1H202 FORMIC ACIDME-I-BUT.KETONE 196 -0.38 -0.40 C1H202 FORMIC ACIDOLEYL ALCOHOL 5 -0.92 -0.35 C1H202 FORMIC ACIDO-NITROTOLUENE 48 -1.81 CIH202 FORMIC ACIDS-PENTANOLS 190 12 0.07 -0.22 C1H202 FORMIC ACID

.S-PENTANOLS 195 -0.22 -0.56 C1H202 FORMIC ACIDCS2 193 -3.23 C1H202 FORMIC ACIDPARAFFINS 197 -2.90 C1H202 FORMIC ACIDOCTANOL 5 1.69 1.69 C1H3II METHYL IODIDEDIETHYL ETHER 3 1.92 1.80 A C1H3I1 METHYL IODIDEDIETHYL ETHER 3 -2.85 -1.67 8 C1H3N101 FORMAMIDEOILS 2 -3.12 -1.61 A C1H3N101 FORMAMIDEOCTANOL 186 -0.33 -0.33 C1H3N102 NITROMETHANEOCTANOL 5 0.08 0.08 C1H3N102 NITROMETHANECYCLOHEXANE 141 -0.93 C1H3N102 NITROMETHANEOILS 173 -0.32 0.17 B C1H3N102 NITROMETHANEDIETHYL ETHER 3 -3.33 -2.79 A CIH4N201 UREADIETHYL ETHER 112 -3.52 -2.96 A C1H4N201 UREADIETHYL ETHER 198 -3.30 -2.76 A C1H4N201 UREACHCL3 112 -3.85 -2.97 N C1H4N201 UREAOILS 2 -3.82 -2.26 A C1H4N201 UREAOCTANOL 9 - i. 14 -1.14 C1H4N2S1 THIOUREADIETHYL ETHER 3 -2.20 -1.80 A CÍH4N2S1 THIOUREADIETHYL ETHER 112 -2.10 -1.70 A C1H4N2S1 THIOUREADIETHYL ETHER 198 -2.14 -0.95 A C1H4N2S1 THIOUREACHCL3 112 12 -3.10 -2.38 N C1H4N2S1 THIOUREAOILS 2 -2.92 -1.43 A C1H4N2S1 THIOUREAOCTANOL 186 -0.66 -0.66 C1H401 METHANOLOCTANOL 5 -0.82 -0.82 C1H401 METHANOLDIETHYL ETHER 3 -0.85 -0.63 A C1H401 METHANOLDIETHYL ETHER 174 -1.29 -1.00 A C1H401 METHANOLCYCLOHEXANE 199 -1.84 C1H401 METHANOLCHCL3 174 -1.36 -0.66 N C1H401 METHANOLOILS 173 -1.96 -0.55 A C1H401 METHANOLOILS 101 -2.01 -0.63 A C1H401 METHANOLOILS 200 -2.11 -0.73 A C1H401 METHANOLOILS 201 -2.02 -0.65 A C1H401 METHANOLNITROBENZENE 202 -1.60 -0.46 C1H401 METHANOLOCTANOL 5 -0.57 -0.57 C1H5NI METHYLAMINEDIETHYL ETHER 3 -1.64 -0.60 B C1H5N1 METHYLAMINECHCL3 203 12 -0.56 -0. 71 B C1H5N1 METHYLAMINECHCL3 68 -0.90 -1.00 B C1H5N1 METHYLAMINECHCL3 204 -1.09 -1.15 B C1H5N1 METHYLAMINEBENZENE 205 -1.34 0.37 B C1H5N1 METHYLAMINEI-6UTAN0L 184 0.00 -0.52 C1H5N1 METHYLAMINEXYLENE 46 -1.00 -0.43 B C1H5N1 METHYLAMINETOLUENE 205 -1.40 -0.35 8 C1H5N1 METHYLAMINEPRIM. PENTANOLS 182 -0.45 -0.98 C1H5N1 METHYLAMINEOCTANOL 206 2.44 2.44 C2H1BR2N3 1,2,3- TRIAZOLE,4,5-OIBROMOOCTANOL 206 2.24 2.24 C2H1BR2N3 1, 2,4- TRIAZOLE,3,5-0 ROMODIETHYL ETHER 3 1.57 1.49 A C2H1CL302 TRICHLOROACETIC ACIDDIETHYL ETHER 207 1.21 1.18 A C2H1CL302 TRICHLOROACETIC ACIDDIETHYL ETHER 113 1.63 1.54 A C2H1CL302 TRICHLOROACETIC ACIDDIETHYL ETHER 46 1.78 1,68 A C2H1CL302 TRICHLOROACETIC ACIDCHCL3 43 -0.69 0.61 A C2H1CL302 TRICHLOROACETIC ACIDBENZENE 208 -1.30 0. 10 A C2H1CL302 TRICHLOROACETIC ACIDTOLUENE 43 -0,98 0.72 A C2H1CL302 TRICHLOROACETIC ACIDNITROBENZENE 43 0.04 0.91 C2H1CL302 TRICHLOROACETIC ACIDPRIM. PENTANOLS 43 1.79 1.96 C2H1CL302 TRICHLOROACETIC ACIDBROMOETHANE 43 -0.26 C2H1CL302 TRICHLOROACETIC ACIDIOOGMETHANE 41 -1.06 C2H1CL302 TRICHLOROACETIC ACIDDIETHYL ETHER 192 1.24 1.20 A C2H2CL202 DICHLOROACETIC ACIDDIETHYL ETHER 113 1.46 1.39 A C2H2CL202 DICHLOROACETIC ACIDDIETHYL ETHER 46 1.31 1.27 A C2H2CL202 DICHLOROACETIC ACIDCHCL3 113 -0.89 0.41 A C2H2CL202 DICHLOROACETIC ACIDOILS 209 -0.30 0.94 A C2H2CL202 DICHLOROACETIC ACIDBENZENE 208 -1.40 0.00 A C2H2CL202 DICHLOROACETIC ACIDTOLUENE 43 -1.42 0.33 A C2H2CL202 DICHLOROACETIC ACIDNITROBENZENE 43 -0.10 0.79 C2H2CL202 DICHLOROACETIC ACIDCCL4 43 12 -2.31 -0.14 A C2H2CL202 DICHLOROACETIC ACIDIOOGMETHANE 41 -1.15 C2H2CL202 DICHLOROACETIC ACIDOCTANOL 56 1.04 1.04 = C2H2CL3N101 TRICHLOROACETAMIDEDIETHYL ETHER 113 1.08 1.06 A C2H2CL3N101 TR ICHLOROACETAMIDE


NO. SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOLV OCT FORMULA

201 CHCL3 113 0.31 0.87 N C2H2CL3N101202 OCTANOL 210 0.12 0.12 C2H2F3N101203 DIETHYL ETHER 211 -1.02 -0. 78 A C2H204204 DIETHYL ETHER 2 12 -0.94 -0.71 A C2H2042C5 DIETHYL ETHER 3 -0.92 -0. 69 A C2H204206 DIETHYL ETHER 46 -0.72 -0.51 A C2H2042C7 DIETHYL ETHER 213 -0.91 -0.67 A C2H204208 DIETHYL ETHER 36 -0,87 -0.64 A C2H204209 N-BUTANOL 194 -0.76 -0.53 C2H204210 PRIM. PENTANOLS 182 -0.30 -0.78 C2H204211 ETHYL ACETATE 194 -0.34 -0.43 C2H204212 HEXANOL 74 -0.48 C2H204213 ME-I-BUT.KETONE 195 -0.69 -0.64 C2H204214 S-PENTANOLS 195 -0.44 -0. 81 C2H204215 OCTANOL 5 0.41 0.41 C2H3BR102216 DIETHYL ETHER 192 0.64 0.68 A C2H38R102217 CHCL3 46 -1.14 0.18 A C2H3BR102218 OILS 209 -0.72 0.56 A C2H3BR102'219 BENZENE 29 -1.41 -0.01 A C2H3BR102220 XYLENE 46 -1.37 0.29 A C2H3BR102221 TOLUENE 29 -1.55 0.24 A C2H3BR102222 OILS 214 -0.18 1.06 A C2H3BR302223 DIETHYL ETHER 192 0.41 0.47 A C2H3CL102224 DIETHYL ETHER 113 0.42 0.48 A C2H3CL102225 DIETHYL ETHER 46 0.39 0.47 A C2H3CL102226 DIETHYL ETHER 40 0.02 0.14 A C2H3CL102227 DIETHYL ETHER 188 0.37 0.45 A C2H3CL102228 CHCL3 43 -1.67 -0.28 A C2H3CL1022 29 CHCL3 113 -1.35 -0.01 A C2H3CL102230 CHCL3 46 -1.92 -0.53 A C2H3CL102231 OILS 209 -1.10 0.24 A C2H3CL102232 BENZENE 215 -1.45 -0.05 A C2H3CL102233 BENZENE 42 -1.60 -0.19 A C2H3CL102234 TOLUENE 43 -2.00 -0.17 A C2H3CL102235 TOLUENE 40 -2.12 -0.28 A C2H3CL102236 TOLUENE 42 -1.74 0.05 A C2H3CL102237 TOLUENE 42 -1.74 0.06 A C2H3CL102238 NITROBENZENE 43 -0.85 0.17 C2H3CL102239 NITROBENZENE 42 12 1.15 1.83 A C2H3CL102240 CCL4 43 -2.56 -0.33 A C2H3CL102241 IOOCMETHANE 41 -1.36 C2H3CL102242 DIETHYL ETHER 3 0.63 0.67 A C2H3CL302243 DIETHYL ETHER 188 0.63 0.67 A C2H3CL302244 DIETHYL ETHER 174 0.60 0.65 A C2H3CL302245 CHCL3 174 -0.96 0.34 A C2H3CL302246 OILS 214 -0.66 0.62 A C2H3CL302247 OILS 70 -0.75 0.42 A C2H3CL302248 TOLUENE 188 12 -1.76 0.04 A C2H3CL302249 DIETHYL ETHER 112 -0.27 -0.12 A C2H3F102250 CHCL3 112 -1.96 -0.57 A C2H3F102251 OCTANOL 9 0.41 0.41 C2H3F301252 OCTANOL 216 0.32 0.32 C2H3F301253 01 ETHYL ETHER 3 0.86 0.87 A C2H3I102254 DIETHYL ETHER 112 0. 83 0.84 A C2H3I102255 CHCL3 112 -0.82 0.47 A C2H3I102256 CHCL3 29 -0.79 0.50 A C2H3I102257 OILS 209 -0.46 0.83 A C2H3I102258 BENZENE 29 -1.08 0.31 A C2H3I102259 TOLUENE 29 -1.22 0.50 A C2H3I102260 OCTANOL 186 -0.34 -0.34 C2H3N1261 DIETHYL ETHER 3 -0.22 -0.08 A C2H3N1262 DIETHYL ETHER 207 -1.49 -1.19 A C2H3N103263 OCTANOL 210 -0.52 -0.52 C2H48R1N101264 OCTANOL 56 -0.53 -0.53 C2H4CL1N101265 DIETHYL ETHER 3 -1.02 -0.78 A C2H4CLIN101266 DIETHYL ETHER 113 -1.03 -0.79 A C2H4CL1N101267 CHCL3 113 -0.96 -0.29 N C2H4CL1N101268 OCTANOL 210 -1.05 -1.05 C2H4F1N101269 OCTANOL 210 -0.19 -0.19 C2H4I1N101270 DIETHYL ETHER 112 1.23 1.20 A C2H4N2S2271 CHCL3 112 -0.20 0.42 N C2H4N2S2272 DIETHYL ETHER 2 -2.54 -1.41 B C2H4N4273 DIETHYL ETHER 3 -2.54 -1.41 B C2H4N4274 OILS 2 -3.33 -1.81 A C2H4N4275 OCTANOL 217 32 -0.90 -0.90 C2H4N402S2276 CHCL3 217 32 -3.79 C2H4N402S2277 DIETHYL ETHER 174 -0.48 0.43 B C2H401278 CHCL3 174 0.11 C2H401279 DIETHYL ETHER 112 0.74 0.76 A C2H401S1280 DIETHYL ETHER 46 0.18 0.28 A C2H401S1281 CHCL3 112 0.87 1.41 N C2H401S1282 OCTANOL 218 -0.17 -0.17 C2H402283 OCTANOL 5 -0.31 -0.31 C2H402284 DIETHYL ETHER 190 -0.35 -0.19 A C2H402285 DIETHYL ETHER 3 -0.30 -0.15 A C2H402286 DIETHYL ETHER 177 -0.33 -0.18 A C2H402287 DIETHYL ETHER 112 -0.36 -0.20 A C2H402288 DIETHYL ETHER 46 -0.30 -0.15 A C2H402289 DIETHYL ETHER 40 -0.34 -0.18 A C2H402290 DIETHYL ETHER 66 -0.34 -0.17 A C2H402291 DIETHYL ETHER 36 -0.34 -0.18 A C2H402292 CHCL3 51 -1.19 0.15 A C2H402293 CHCL3 45 -1.54 -0.09 A C2H402294 CHCL3 112 -1.52 -0.16 A C2H402295 CHCL3 46 -1.60 -0.24 A C2H402296 CHCL3 40 -1.70 -0.31 A C2H402297 CHCL3 219 -1.58 -0.20 A C2H402298 OILS 209 -1.30 0.06 A C2H402299 OILS 220 -1.52 0.19 A C2H402300 OILS 193 -1.57 -0.25 A C2H402

NAME

TRICHLOROACETAMIDETR IFLUORQACETAMIDEOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDOXALIC ACIDBROMOACETIC ACIDBROMOACETIC ACIDBROMOACETIC ACIDBROMOACETIC ACIDBROMOACETIC ACIDBROMOACETIC ACIDBROMOACETIC ACID2,2*2-TRIBROMO-l,1-ETHANEDIOL /BROMALHYORATE/CHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACIDCHLOROACETIC ACID2.2.2- TRICHLORO-l,i-ETHANEDIOL/CHLORALHYDRATE/2.2.2- TRICHLORO-l,1-ETHANEDIOL/CHLORALHYDRATE/2.2.2- TRICHLORO-l,1-ETHANEDIOL/CHLORALHYDRATE/2.2.2- TRICHLORO-1,I-ETHANEDIOL/CHLORALHYDRATE/2.2.2- TRICHLORO-l,1-ETHANEDIOL/CHLORALHYDRATE/2.2.2- TRICHLORO-l,1-ETHANEDIOL/CHLORALHYDRATE/2.2.2- TRICHLORO-l,1-ETHANEDIOL/CHLORALHYDRATE/FLUOROACET1C ACIDFLUOROACETIC ACIDETHANOL, 2,2» 2-TRIFLUQRO2.2.2- TRIFLUOROETHANOLIODOACETIC ACIDIODOACETIC ACIDIODOACETIC ACIDIODOACETIC ACIDIODOACETIC ACIDIODOACETIC ACIDIODOACETIC ACIDACETONITRILEACETONITRILEOXAMIC ACIDBROMOACETAMIDECHLOROACETAMIDECHLOROACETAMIDECHLOROACETAMIDECHLOROACETAMIDEFLUOROACETAMIDEIODOACETAMIDE , OXAMIDE,OITHIOCYANOGUAN IDINE/DICYANOIAMIDE/CY ANOGUANIDINE/OICYANDIAM IDE/CY ANOGUANIDINE/DICYANDIAM IDE/2-AMINO-1,3,4-THIADI AZOLE-5-SULFONAMIDE2-AMINO-1,3,4-THIADI AZOLE-5-SULFONAMIDEACETALDEHYDEACETALDEHYDETHIOACETIC ACIDTHIOACETIC ACIDTHIOACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACIDACETIC ACID



301 BENZENE 51 -1.97 -0.56 A C2H402 ACETIC ACID302 BENZENE 45 -1.80 -0.32 A C2H402 ACETIC ACID303 BENZENE 14 -2.00 -0.59 A C2H402 ACETIC ACID304 BENZENE 40 12 -2.20 -0.79 A C2H402 ACETIC ACID305 BENZENE 16 -2.05 -0.64 A C2H402 ACETIC ACID306 BENZENE 66 -1.74 -0.33 A C2H402 ACETIC ACID307 N-BUTANOL 190 0.09 -0.40 C2H402 ACETIC ACID308 I-BUTANOL 184 0.07 -0.42 A C2H402 ACETIC ACID309 SEC-BUTANOL 190 0.08 0.40 C2H402 ACETIC ACID310 XYLENE 42 -1.92 -0.29 A C2H402 ACETIC ACID311 TOLUENE 42 -1.90 -0.09 A C2H402 ACETIC ACID312 NITROBENZENE 14 -1.44 -0.32 C2H402 ACETIC ACID313 NITROBENZENE 48 -1.42 -0.32 C2H402 ACETIC ACID314 PRIM. PENTANOLS 190 -0.02 -0.42 C2H402 ACETIC ACID315 PRIM. PENTANOLS 184 -0.03 -0.34 C2H402 ACETIC ACID316 PRIM. PENTANOLS 182 -0.03 -0.44 C2H402 ACETIC ACID317 PRIM. PENTANOLS 177 -0.04 -0.35 C2H402 ACETIC ACID316 ETHYL ACETATE 194 -0.18 -0.24 C2H402 ACETIC ACID319 CCL4 45 -1.92 0.22 A C2H402 ACETIC ACID320 CCL4 14 -2.45 -0.23 A C2H402 ACETIC ACID321 OI-I-PR. ETHER 190 -0.73 -0.31 C2H402 ACETIC ACID322 DI-I-PR. ETHER 221 -0.77 -0.31 A C2H402 ACETIC ACID323 OI-I-PR. ETHER 40 -0.77 -0.35 C2H402 ACETIC ACID324 OI-I-PR. ETHER 222 -0.61 -0.17 C2H402 ACETIC ACID325 HEXANE 14 -2.84 C2H402 ACETIC ACID3 26 2-BUTANONE 190 0.08 0.47 C2H402 ACETIC ACID327 ME-I-BUT.KETONE 195 -0.32 -0.35 C2H402 ACETIC ACID328 OLEYL ALCOHOL 5 -0.66 -0.09 C2H402 ACETIC ACID329 O-NITROTOLUENE 48 -1.48 C2H402 ACETIC ACID3 30 CYCLOHEXANOL 223 12 -0.06 -1.18 C2H402 ACETIC ACID331 S-PENTANOLS 190 0.16 -0.11 C2H402 ACETIC ACID332 S-PENTANOLS 195 -0.03 -0.34 C2H402 ACETIC ACID333 CS2 14 -2.83 C2H402 ACETIC ACID334 CS2 165 -2.62 C2H402 ACETIC ACID335 PARAFFINS 197 12 -1.32 C2H402 ACETIC ACID336 BROMOFORM 47 -1.58 C2H402 ACETIC ACID337 OCTANOL 5 -1.11 -1.11 C2H403 HYDROXYACETIC ACID/GLYCOLIC ACID/338 DIETHYL ETHER 192 -1.55 -1.23 A C2H403 HYDROXYACETIC ACID/GLYCOLIC ACID/339 OLEYL ALCOHOL 5 -1.70 -1.13 C2H403 HYDROXYACETIC ACID /GLYCOLIC ACID/340 OILS 224 1.57 1.74 8 C2H5BR1 ETHYL BROMIDE341 OILS 224 1.38 1.54 B C2H5CL1 ETHYL CHLORIDE342 OCTANOL 186 2.00 2.00 C2H5I1 ETHYL IODIDE343 DIETHYL ETHER 3 50 2.45 2.27 A C2H5I1 ETHYL IODIDE344 OCTANOL 56 -0.13 -0.13 C2H5N101 ACETALDOXIME345 DIETHYL ETHER 3 -2.60 -1.46 B C2H5N101 ACETAMIDE346 DIETHYL ETHER 112 -2.60 -1.46 B C2H5N101 ACETAMIDE347 CHCL3 112 -2.00 -1.26 N C2H5N101 ACETAMIDE348 OILS 2 -3.08 -1.58 A C2H5N101 ACETAMIDE349 DIETHYL ETHER 192 12 -2.08 -1.71 A C2H5N102 AMINOACETIC ACID/GLYCINE/350 N-BUTANOL 225 -1.81 -3.03 C2H5N102 AMINOACETIC ACID/GLYCINE/351 SEC-BUTANOL 84 19 -1.01 -1.92 C2H5N102 AMINOACETIC AC ID/GLYCINEZ352 S-PENTANOLS 195 -1.82 -2.39 C2H5N102 AMINOACETIC ACID/GLYCINE/353 DIETHYL ETHER 3 -0.85 -0.63 A C2H5N102 O-METHYL CARBAMATE354 OILS 2 -1.60 -0.26 A C2H5N102 O-METHYL CARBAMATE355 OILS 224 -1.40 -0.04 A C2H5N102 O-METHYL CARBAMATE356 OILS 214 -1.40 -0.04 A C2H5N102 O-METHYL CARBAMATE357 OCTANOL 186 0.18 0.18 C2H5N102 NITROETHANE358 DIETHYL ETHER 112 -0.55 0.36 B C2H5NIS1 THIOACETAMIDE359 CHCL3 112 -1.14 -0.46 N C2H5N1S1 THIOACETAMIDE360 OCTANOL 226 -0.16 -0.16 C2H5N302 1-METHYL-1-NITROSOUREA (239091361 OCTANOL 227 -0.03 -0.03 C2H5N302 1-METHYL-1-NITROSOUREA (23909)362 CCL4 228 -0.04 -0.09 B C2H6F103P1 DIMETHYLFLUOROPHOSPHATE363 DIETHYL ETHER 3 -2.92 -1.75 A C2H6N201 METHYL UREA364 OILS 2 -3.36 -1.84 A C2H6N201 METHYL UREA365 DIETHYL ETHER 3 -3.55 -2.98 A C2H6N202 METHYLOLUREA366 DIETHYL ETHER 198 -1.64 -1.31 A C2H6N2S1 METHYLTHIOUREA367 OCTANOL 5 -0.32 -0.32 C2H601 ETHANOL368 DIETHYL ETHER 3 -0.58 -0.39 A C2H601 ETHANOL369 DIETHYL ETHER 198 12 0.28 0.37 A C2H601 ETHANOL370 DIETHYL ETHER 174 -0.57 -0.38 A C2H601 ETHANOL371 CYCLOHEXANE 82 -2.37 C2H601 ET HANOL372 CYCLOHEXANE 229 -1.96 C2H6Q1 ETHANOL373 CHCL3 174 -0.85 -0.18 N C2H601 ETHANOL374 OILS 230 -1.52 -0.19 A C2H601 ETHANOL375 OILS 173 -1.45 -0.13 A C2H601 ETHANOL376 OILS 101 -1.45 -0.11 A C2H601 ETHANOL377 OILS 200 -1.49 -0.17 A C2H601 ETHANOL378 OILS 70 -1.33 0.00 A C2H601 ETHANOL379 BENZENE 82 -1.58 -0.18 A C2H601 ETHANOL380 BENZENE 231 -1.49 -0.09 C2H601 ETHANOL381 BENZENE 232 12 -0.01 1.37 A C2H601 ETHANOL382 CCL4 233 12 -1.61 0.47 A C2H601 ETHANOL383 HEXANE 82 -2.26 C2H601 ETHANOL384 OLEYL ALCOHOL 82 -1.00 ? C2H601 ETHANOL385 CS2 233 -1.84 C2H601 ETHANOL386 OCTANOL 9 -2.03 -2.03 * C2H601S1 DIMETHYLSULFOXIOE387 CCL4 234 12 -1.51 C2H601S1 01METHYLSULFOX IDE388 OCTANOL 9 -1.93 -1.93 C2H602 ETHANE-1,2-DIOL/ETHYLENE GLYCOL/389 DIETHYL ETHER 3 -2.27 -1.88 A C2H602 ETHANE-1,2-DIOL/ETHYLENE GLYCOL/390 OILS 2 -3.31 -1.79 A C2H602 ETHANE-1,2-DIOL/ETHYLENE GLYCOL/391 OCTANOL 235 1.77 1.77 C2H6S2 DIMETHYLDISULFIDE392 DIETHYL ETHER 3 -1.22 -0.23 B C2H7N1 DIMETHYLAMINE393 BENZENE 205 -0.82 -0.02 C2H7N1 DIMETHYLAMINE394 I-BUTANOL 184 0.10 -0.38 C2H7N1 DIMETHYLAMINE395 XYLENE 46 -0.68 -0.10 B C2H7N1 DIMETHYLAMINE396 TOLUENE 205 -1.08 -0.12 B C2H7N1 DIMETHYLAMINE397 TOLUENE 68 -1.28 -0.27 B C2H7N1 DIMETHYLAMINE398 DIETHYL ETHER 3 -1.18 -0.19 B C2H7N1 ETHYLAMINE399 XYLENE 46 -0.66 -0.08 B C2H7N1 ETHYLAMINE400 TOLUENE 68 -1.28 -0.27 B C2H7N1 ETHYLAMINE



401 OCTANOL 5 -1.31 -1.31 « C2H7N101 ETHANOLAMINÉ402 DIETHYL ETHER 3 50 -2.89 -1.71 B C2H7N101 ETHANOLAMINE403 PRIM. PENTANOLS 236 17 -0.18 -0.53 C2H704P1 PHOSPHATE,MONOETHYL404 OCTANOL 206 1.96 1.96 C3H1BR3N2 IMIDAZOLE,2,4,5-TRIBROMO405 OCTANOL 206 1.18 1.18 C3H1CL3N2 IMIDAZOLE,2,4,5-TRICHLORO406 OCTANOL 206 2.78 2.78 C3HH3N2 IMIDAZOLE,2,4,5-TRIIODO40? DIETHYL ETHER 237 0.04 0.15 A C3H2N2 MALONONITRILE408 CHCL3 237 -0.53 0.11 N C3H2N2 MALONONETRILE409 DIETHYL ETHER 112 0.40 0.46 A C3H202 ACETYLENE CARBOXYLIC ACID/PROPIOLIC ACID/410 CHCL3 112 -1.85 -0.46 A C3H202 ACETYLENE CARBOXYLIC ACID/PROPIOLIC ACID/I411 OCTANOL 9 1.23 1.23 C3H3F501 PROPANOL, 2,2,3,3,3-PENTAFLUORO412 OCTANOL 5 -0.92 -0.92 C3H3N1 ACRYLONITRILE413 OCTANOL 56 0.08 0.08 C3H3N101 ISOXAZOLE414 DIETHYL ETHER 207 -0.52 -0.33 A C3H3N102 CYANOACETIC ACID415 DIETHYL ETHER 112 -0.43 -0.26 A C3H3N102 CYANOACETIC ACID416 DIETHYL ETHER 66 -0.44 -0.26 A C3H3N102 CYANOACETIC ACID417 CHCL3 112 -2.17 -0.75 A C3H3N102 CYANOACETIC ACID418 BENZENE 66 12 -0.76 0.63 A C3H3N102 CYANOACETIC ACID419 OCTANOL 218 0.44 0.44 C3H3N1S1 THIAZOLE420 OCTANOL 218 0.22 0.22 C3H3N302 AZAURACIL421 DIETHYL ETHER 207 0.68 0.72 A C3H4BR202 A,B-DIBROMOPROPIONIC ACID422 DIETHYL ETHER 46 12 1.79 1.69 A C3H4BR202 A,B-DIBROMOPROPIONIC ACID423 CHCL3 46 -0.42 0.84 A C3H4BR202 A,B-OIBROMOPROPIONIC ACID424 XYLENE 46 -0.60 1.13 A C3H4BR202 A,B-DIBROMOPROPIONIC ACID425 OILS 173 -0.28 0.21 B C3H4CL201 1,3-01CHLOROAC ETON E426 OCTANOL 238 0.13 0.13 C3H4N2 PYRAZOLE427 OCTANOL 56 -1.69 -1.69 C3H4N202 HYDANT01N428 DIETHYL ETHER 192 0.36 0.43 A C3H402 ACRYLIC ACID429 HE-I-BUT.KETONE 195 0.40 0.31 C3H402 ACRYLIC ACID430 DIETHYL ETHER 112 -0.62 -0.43 A C3H403 A-KETOPROPIONIC ACID/PYRUVIC ACID/431 DIETHYL ETHER 46 -0.41 -0.24 A C3H403 A-KETOPROPIONIC ACID/PYRUVIC ACID/432 CHCL3 112 -2.18 -0.75 A C3H403 A-KETOPROPIONIC ACID/PYRUVIC ACID/433 CHCL3 46 -1.02 0.29 A C3H403 A-KETOPROP IONIC ACID/PYRUVIC ACID/434 XYLENE 46 -1.52 0.13 A C3H403 A-KE^OPROPIONIC ACID/PYRUVIC ACID/435 , OLEYL ALCOHOL 5 -0.92 -0.35 C3H403 A-KETOPROPIONIC ACID/PYRUVIC ACID/4 36 DIETHYL ETHER 212 -0.99 -0.75 A C3H404 MALONIC ACID437 DIETHYL ETHER 207 -1.08 -0.81 A C3H404 MALONIC ACID438 DIETHYL ETHER 194 -0.91 -0.68 A C3H404 MALONIC ACID439 DIETHYL ETHER 46 -0.34 -0.18 A C3H404 MALONIC ACID440 DIETHYL ETHER 64 -0.89 -0.66 A C3H404 MALONIC ACID441 N-BUTANOL 194 -0.28 -0.91 C3H404 MALONIC ACID442 I-BUTANOL 48 -0.11 -0.66 C3H404 MALONIC ACID443 PRIM. PENTANOLS 48 -0.22 -0.58 C3H404 MALONIC ACID444 ETHYL ACETATE 194 -0.65 -0.75 C3H404 MALONIC ACID445 HEXANOL 74 -0.51 C3H404 MALONIC ACID446 ME-I-BUT.KETONE 195 -0.73 -0.68 C3H404 MALONIC ACID447 OLEYL ALCOHOL 5 -1.28 -0.70 C3H404 MALONIC ACID448 S-PENTANOLS 195 -0.43 -0.80 C3H404 MALONIC ACID449 N-BUTANOL 181 10 -0.40 C3H407P1 PHOSPHOGLYCERATE ANION450 PRIM. PENTANOLS 181 10 o.n C3H407P1 PHOSPHOGLYCERATE ANION451 HEXANOL 181 18 -0.52 C3H407P1 PHOSPHOGLYCERATE ANION452 OCTANOL 5 0.92 0.92 C3H5BR102 A-BROMOPROPIONIC ACID453 DIETHYL ETHER 3 1.18 1.15 A C3H5BR102 A-BROMOPROPIONIC ACID454 DIETHYL ETHER 207 1.04 1.03 A C3H5BR102 A-BROMOPROPION IC ACID455 DIETHYL ETHER 46 1.50 1.44 A C3H5BR102 A-BROMOPROPIONIC ACID456 CHCL3 29 -0.44 0.82 A C3H5BR102 A-BROMOPROPION IC ACID457 OILS 209 -0.18 1.08 A C3H5BR102 A-BROMOPROPION IC ACID458 BENZENE 29 -0.62 0.76 A C3H5BR102 A-BROMCPROPIONIC ACID459 XYLENE 46 -1.01 0.69 A C3H58R102 A-BROMOPROPIONIC ACID460 TOLUENE 29 -0.80 0. 86 A C3H5BR102 A-BROMOPROPIONIC ACID461 CHCL3 29 -0.61 0. 65 A C3H5BR102 B-BROMOPROPIONIC ACID462 OILS 209 -0.34 0.91 A C3H5BR102 B-BROMOPROP IONIC ACID463 BENZENE 29 -0.85 0.54 A C3H5BR102 B-BROMOPROPIONIC ACID464 TOLUENE 29 -0.97 0.71 A C3H5BR102 B-BROMOPROPIONIC ACID465 OILS 239 2.16 2. 14 B C3H5CL1N206 2,3-PROPANEDIOL DINITRATE,1-CHLORO466 OILS 173 0.03 0.28 B C3H5CL101 CHLOROACETONE467 DIETHYL ETHER 207 0.95 0.96 A C3H5CL102 A-CHLOROPROPIONIC ACID468 DIETHYL ETHER 207 0.62 0.66 A C3H5CL102 B-CHLOROPROPIONIC ACID469 CHCL3 29 -0.86 0.44 A C3H5CL102 B-CHLOROPROPIONIC ACID470 OILS 209 -0.53 0.76 A C3H5CL102 B-CHLOROPROPIONIC ACID471 BENZENE 29 -1.06 0.33 A C3H5CL102 B-CHLOROPROPIONIC ACID472 .TOLUENE 29 -1.23 0.49 A C3H5CL102 B-CHLOROPROPIONIC ACID473 CHCL3 29 -0.40 0.85 A C3H5I102 B-IOOOPROPIONIC ACID474 CHCL3 46 -0.32 0.93 A C3H5I102 B- IODQPROPIONIC ACID475 BENZENE 29 -0.52 0. 86 A C3H5I102 8-10DOPROPIONIC ACID476 XYLENE 46 -0.82 0.89 A C3H5I102 B-IOOOPROPIONIC ACID477 TOLUENE 29 -0.68 0.95 A C3H5I102 B-10DOPROPIONIC ACID478 DIETHYL ETHER 46 1.15 1.13 A C3H5I102 B-IODOPROPIONIC ACIDO479 OCTANOL 186 0. 16 0. 16 C3H5N1 PROPION ITRIL E480 OCTANOL 5 0.04 0.04 C3H5N1 PROPIONITRIL E481 OILS 239 2.04 2.05 B C3H5N309 GLYCERYL TRINITRATE482 OILS 240 2.06 2.35 B C3H5N309 GLYCERYL TRINITRATE483 OCTANOL 227 0.57 0.57 C3H6CL1N302 1-(2-CHLOROETHYL >-1-NI TROSOUREA (NCS 47547)484 DIETHYL ETHER 2 -0.34 -0.18 A C3H6N2 DIMETHYL CYANAMIDE485 OILS 2 -1.14 -0.50 B C3H6N2 DIMETHYL CYANAMIDE486 DIETHYL ETHER 3 12 -3.52 -2. 87 A C3H6N202 MALONDIAM IOE487 I-BUTANOL 4 -1.06 -1.99 C3H6N202 MALOND1 AM IDE488 OCTANOL 238 -0.66 -0.66 C3H6N2S1 IMIDAZOLIDONE,2-TH10/ETHYLENETHIOUREA/489 PARAFFINS 241 -1.79 C3H6N2S1 IM IDAZOLI DONE,2-THIO/ETHYLENETHIOUREA/490 OCTANOL 5 -0.24 -0.24 C3H601 ACETONE491 DIETHYL ETHER 3 50 -0.21 -0.06 A C3H601 ACETONE492 CYCLOHEXANE 242 -0.96 C3H601 ACETONE493 CHCL3 243 12 0.72 0.39 B C3H6Q1 ACETONE494 OILS 230 -0.70 -0.14 B C3H601 ACETONE495 OILS 173 -1.10 -0.47 B C3H601 ACETONE496 OILS 70 -0.64 -0.09 8 C3H601 ACETONE497 BENZENE 51 12 -0.04 0.52 B C3H601 ACETONE498 BENZENE 182 12 -0.03 0. 51 B C3H601 ACETONE499 BENZENE 244 12 -0.04 0.52 B C3H601 ACETONE500 BENZENE 42 12 0.00 0. 55 B C3H601 ACETONE


NO. SOLVENT REF FOOT LOOP LOUP EMPIRICAL NAMENOTE SOLV OCT FORMULA

501 TOLUENE 188 12 -0.31 0.43 B C3H601 ACETONE502 CCL4 51 12 -0.37 C3H601 ACETONE503 CCL4 243 -0.35 -0.25 B C3H601 ACETONE504 CCL4 37 -0.34 -0.36 8 C3H601 ACETONE505 HEXANE 242 -0.92 C3H601 ACETONE506 CS2 2 42 -0.52 C3H601 ACETONE5C7 CL 3CCHCL2 243 0.22 C3H601 ACETONE5C8 CL2CHCHCL2 243 0.63 C3H601 ACETONE509 CL2C*CCL2 243 -0.55 C3H601 ACETONE510 CL2C=CHCL 243 0.05 C3H601 ACETONE511 OCTANOL 56 0.17 0. 17 C3H601 ALLYL ALCOHOL512 DIETHYL ETHER 174 -0.12 0.02 A C3H601 ALLYL ALCOHOL513 CHCL3 174 -0.51 0.13 N C3H601 ALLYL ALCOHOL514 DIETHYL ETHER 3 0.30 0.38 A C3H601 PROP IONALDEHYDE515 OCTANOL 5 0.18 0.18 C3H602 ACETIC ACID# METHYL ESTER516 DIETHYL ETHER 3 50 0.43 0.49 A C3H602 ACETIC AC ID# METHYL ESTER517 OILS 2 -0.37 0.20 B C3H602 ACETIC ACID,METHYL ESTER518 BENZENE 245 12 0.47 0.87 B C3H602 ACETIC ACID,METHYL ESTER519 CCL4 245 0.41 0.32 B C3H602 ACETIC ACID,METHYL ESTER520 CS2 245 0.26 C3H602 ACETIC ACID,METHYL ESTER521 OCTANOL 218 0.33 0.33 C3H602 PROPIONIC ACID522 OCTANOL 5 0.25 0.25 C3H602 PROPIONIC ACID523 DIETHYL ETHER 190 0.13 0.23 A C3H602 PROPIONIC ACID524 DIETHYL ETHER 207 0.20 0.29 A C3H602 PROPIONIC ACID525 DIETHYL ETHER 112 0.23 0.31 A C3H602 PROPIONIC ACID526 DIETHYL ETHER 46 0.18 0.27 A C3H602 PROPIONIC ACID527 DIETHYL ETHER 49 0.23 0.33 A C3H602 PROPIONIC ACID528 DIETHYL ETHER 36 0.27 0.35 A C3H602 PROPIONIC ACID529 CHCL3 51 -0.78 0.52 A C3H602 PROPIONIC ACID530 CHCL3 14 -0.79 0.51 A C3H602 PROPIONIC ACID531 CHCL3 48 -0.79 0.50 A C3H602 PROPIONIC ACID532 CHCL3 112 -0.85 0.45 A C3H602 PROPIONIC ACID533 CHCL3 29 -0.80 0.49 A C3H602 PROPIONIC ACID5 34 OILS 209 -0.80 0.51 A C3H602 PROPIONIC ACID535 OILS 193 -0.85 0.42 A C3H602 PROPIONIC ACID5 36 BENZENE 51 -1.20 0.25 A C3H602 PROPIONIC ACID537 BENZENE 44 -1.16 0.24 A C3H602 PROPIONIC ACID538 BENZENE 14 -1.37 0.03 A C3H602 PROPIONIC ACID539 BENZENE 29 -1.22 0.18 A C3H602 PROPIONIC ACID540 N-BUTANOL 190 0.51 0.19 C3H602 PROPIONIC ACID541 I-BUTANOL 184 0.51 0.22 C3H602 PROPIONIC ACID542 I-BUTANOL 48 0.43 0.10 C3H602 PROPIONIC AGIO543 SEC-BUTANOL 190 0.39 0.44 C3H602 PROPIONIC ACID544 XYLENE 48 -1.32 C3H602 PROPIONIC ACID545 XYLENE 46 -1.24 0.44 A C3H602 PROPIONIC ACID546 TOLUENE 51 -1.34 0.39 A C3H602 PROPIONIC ACID547 TOLUENE 29 -1.33 0.40 A C3H602 PROPIONIC ACID548 NITROBENZENE 14 -0.80 0.21 C3H602 PROPIONIC ACID549 NITROBENZENE 48 -0.75 0.28 C3H602 PROPIONIC ACID5 50 PRIM. PENTANOLS 190 0.54 0.30 C3H602 PROPIONIC ACID551 PRIM. PENTANOLS 48 0.37 0.16 C3H602 PROPIONIC ACID552 ETHYL ACETATE 194 0.35 0.32 C3H602 PROPIONIC ACID553 CCL4 14 -1.79 0.33 A C3H602 PROPIONIC ACID554 CCL4 48 -1.62 0.46 A C3H602 PROPIONIC ACID555 DI-I-PR. ETHER 190 -0.09 0.44 C3H602 PROPIONIC ACID556 DI-I-PR. ETHER 221 -0.09 0.41 C3H602 PROPIONIC ACID557 DI-I-PR. ETHER 222 -0.01 0.47 C3H602 PROPIONIC ACID558 2-BUTANONE 190 0.40 0.14 C3H602 PROPIONIC ACID559 ME-I-BUT.KETONE 195 0.21 0.14 C3H602 PROPIONIC ACID560 OLEYL ALCOHOL 5 -0.09 0.46 C3H602 PROPIONIC ACID561 ETHYL BROMIDE 48 -0.70 C3H602 PROPIONIC ACID562 O-NITROTOLUENE 48 -0.86 C3H602 PROPIONIC ACID563 DECALIN 48 -1.44 C3H602 PROPIONIC ACID564 S-PENTANOLS 190 0.58 0.36 C3H602 PROPIONIC ACID565 S-PENTANOLS 195 0.49 0.25 C3H602 PROPIONIC ACID566 PARAFFINS 14 -2.15 C3H602 PROPIONIC ACID567 PARAFFINS 197 12 -1.28 C3H602 PROPIONIC ACID568 DECALIN 246 -1.56 C3H602 PROPIONIC ACID569 OCTANOL 5 -0.62 -0.62 C3H603 A-HYDROXYPROP IONIC ACID/LACTIC ACID/570 DIETHYL ETHER 51 -1.09 -0.84 A C3H603 A-HYOROXYPROPIONIC ACID/LACTIC ACID/571 DIETHYL ETHER 247 -0.99 -0.74 A C3H603 A-HYDROXYPROPION IC ACID /LACTIC AC,\D/572 DIETHYL ETHER 112 -0.96 -0.73 A C3H603 A-HYOROXYPROPIONIC ACID/LACTIC ACID/573 DIETHYL ETHER 46 -0.64 -0.44 A C3H603 A-HYDROXYPROPIQNIC ACID/LACTIC ACID/574 DIETHYL ETHER 49 -1.09 -0.84 A C3H603 A-HYDROXYPROPIONIC ACID/LACTIC ACID/575 DIETHYL ETHER 213 -1.07 -0.82 A C3H603 A-HYDROXYPROPIONIC ACID/LACTIC ACID/576 CHCL3 112 -2.23 -0.81 A C3H603 A-HYOROXYPROPIONIC ACID/LACTIC ACID/577 CHCL3 46 -1.81 -0.43 A C3H603 A-HYOROXYPROPIONIC ACID/LACTIC ACID/578 I-BUTANOL 184 -0.10 -0.65 C3H603 A-HYOROXYPROPIONIC ACID/LACTIC ACID/579 PRIM. PENTANOLS 247 -0.32 -0.81 C3H603 A-HYDROXYPROPIONIC ACID/LACTIC ACID/580 PRIM. PENTANOLS 48 -0.40 -0.81 C3H603 A-HYDROXYPROPIONIC ACID /LACTIC; ACID/581 ME-I-8UT.KETONE 195 -0.80 -0.74 C3H603 A-HYOROXYPROPIONIC ACID/LACTIC ACID/582 OLEYL ALCOHOL 5 -1.21 -0.64 C3H603 A-HYOROXYPROPIONIC ACID /LACTIC; ACID/583 S-PENTANOLS 195 -0.31 -0.66 C3H603 A-HYDROXYPROPI ONIC ACID/LACTIC ACID/584 DIETHYL ETHER 207 -0.76 -0.55 A C3H603 METHOXYACETIC ACID585 DIETHYL ETHER 112 -0.62 -0.43 A C3H603 METHOXYACETIC ACID586 CHCL3 112 12 -1.30 0.04 A C3H603 METHOXYACETIC ACID587 ME-I-BUT.KETONE 195 -0.57 -0.58 C3H603 METHOXYACETIC ACID588 S-PENTANOLS 195 -0.30 -0.65 C3H603 METHOXYACETIC ACID589 DIETHYL ETHER 3 -2.05 -1.68 A C3H604 A,B-OIHYDROXYPROPIONIC ACID/GLYCERIC ACID/590 OCTANOL 186 2.10 2.10 C3H7BR1 1-BROMOPROPANE591 DIETHYL ETHER 2 -1.10 -0.85 A C3H7CL102 GLYCEROL MONOCHLOROHYDRIN592 OILS 2 -1.92 -0.55 A C3H7CL102 GLYCEROL MONOCHLOROHYDRIN593 DIETHYL ETHER 3 -1.10 -0.85 A C3H7CL102 GLYCEROL-A,-MONOCHLOROHYDRIN594 DIETHYL ETHER 2 -1.62 -0.59 B C3H7N101 OIMETHYLFORMAMIOE595 OILS 2 -2.31 -0.87 A C3H7N101 OIMETHYLFORMAMIDE596 OCTANOL 235 -1.05 -1.05 C3H7N101 N-METHYLACETAMIDE597 DIETHYL ETHER 3 -1.89 -0.81 B C3H7N101 PROPIONAMIOE598 CHCL3 248 -1.40 -0.70 N C3H7N101 PROPIONAMIOE599 OILS 2 -2.44 -0.99 A C3H7N101 PROPIONAMIOE600 ' DIETHYL ETHER 3 50 -1.14 -0.88 A C3H7N102 AMINOACETIC ACID· METHYL ESTER


NO. SOLVENT REF FOOT LOOP LOOP EMPIRICAL NAMENOTE SOLV OCT FORMULA

601 OCTANOL 56 -2.94 -2.94 * C3H7N102 A-AMINOPROPION 1C ACID/ALANINE/602 DIETHYL ETHER 3 12 -5.85 -5.00 A C3H7N102 A-AMINOPROPION IC ACID/ALANINE/603 N-BUTANOL 225 -1.60 -2.74 C3H7N102 A-AHINOPROP ION IC ACID /ALANINE/604 SEC-BUTANOL 84 19 -0.94 -1.82 C3H7N102 A-AMINOPROPIONIC ACID /ALANINE/605 OCTANOL 218 -0.15 -0.15 C3H7N102 O-ETHYL CARBAMATE/URETHANE/606 DIETHYL ETHER 3 -0.19 -0.04 A C3H7N102 O-ETHYL CARBAMATE/URETHANE/6C7 OILS 2 -1.12 0.22 A C3H7N102 O-ETHYL CARBAMATE/URETHANE/6C8 OILS 173 -0.92 0.38 A C3H7N102 O-ETHYL CARBAMATE/URETHANE/609 OILS 82 -1.52 -0.15 A C3H7N102 O-ETHYL CARBAMATE/URETHANE/610 OILS 214 -0.85 0.44 A C3H7N102 O-ETHYL CARBAMATE/URETHANE/611 OILS 249 -1.00 0.30 A C3H7N102 O-ETHYL CARBAMATE/URETHANE/612 01 ETHYL ETHER 3 -2.74 -2.28 A C3H7N102 A-HYDROXYPROPIONAMIDE/LACTAMIDE/613 OCTANOL 186 0.65 0.65 C3H7N102 l-NITROPROPANE614 CYCLOHEXANE 250 0.53 C3H7N102 l-NITROPROPANE615 CHCL3 250 12 1.91 2.41 N C3H7N102 l-NITROPROPANE616 TOLUENE 250 1.40 1.67 B C3H7N102 l-NITROPROPANE617 CCL4 250 0.99 C3H7N102 l-NITROPROPANE618 OCTANE 2 50 0.45 C3H7N102 l-NITROPROPANE619 CS2 250 0.85 C3H7N102 l-NITROPROPANE620 OILS 240 0.45 1.46 A C3H7N105 GLYCERYL MONONITRATE621 OCTANOL 181 10 0.28 0.28 C3H706P1 B-GLYCEROPHOSPHATE ANION622 N-BUTANOL 181 10 -0.70 C3H706P1 6-GLYCEROPHOSPHATE ANION623 PR IN. PENTANOLS 181 10 0.04 C3H706P1 B-GLYCEROPHOSPHATE ANION624 HEXANOL 181 18 -0.04 C3H706P1 B-GLYCEROPHOSPHATE ANION625 OCTANOL 181 10 0.43 0.43 C3H706P1 L-A-GLYCEROPHOSPHATE ANION626 N-BUTANOL 181 10 -0.70 C3H706PI L-A-GLYCEROPHOSPHATE ANION627 PRIM. PENTANOLS 181 10 0.21 C3H706P1 L-A-GLYCEROPHOSPHATE ANION628 HEXANOL 181 18 0.18 C3H706P1 L-A-GLYCEROPHOSPHATE ANION629 PRIM. PENTANOLS 181 10 -0.22 C3H8N106P1 SERINE PHOSPHATE630 OILS 2 -2.64 -1.17 A C3H8N201 , -OIMETHYLUREA631 DIETHYL ETHER 3 -2.51 -2.07 A C3H8N201 DIMETHYLUREA,SYM·632 DIETHYL ETHER 3 -2.54 -2.10 A C3H8N201 DIMETHYLUREA,UNSYM633 DIETHYL ETHER 3 -2.39 -1.97 A C3H8N201 ETHYLUREA6 34 OILS 2 -2.77 -1.29 A C3H3N201 ETHYLUREA635 DIETHYL ETHER 198 -1.35 -1.06 A C3H8N2S1 ET HYLTHIQUREA6 36 OCTANOL 186 0.34 0.34 C3H801 PROPANOL637 DIETHYL ETHER 3 0.28 0.36 A C3H801 PROPANOL6 38 DIETHYL ETHER 174 -0.03 0.10 A C3H801 PROPANOL639 CYCLOHEXANE 82 -1.49 C3H801 PROPANOL640 CHCL3 174 -0.21 0.41 N C3H801 PROPANOL641 OILS 173 -0.85 0.42 A C3H801 PROPANOL642 OILS 101 -0.81 0.45 A C3H801 PROPANOL643 OILS 200 -0.89 0.38 A C3H801 PROPANOL644 OILS 201 -0.81 0.45 A C3H801 PROPANOL645 BENZENE 82 -0.87 0.48 A C3H801 PROPANOL646 BENZENE 231 -0.65 0.74 C3H801 PROPANOL647 HEXANE 82 -1.48 C3H801 PROPANOL648 OLEYL ALCOHOL 82 -0.45 0.12 C3H801 PROPANOL649 DIETHYL ETHER 2 -0.19 -0.04 A C3H801 I-PROPANOL6 50 DIETHYL ETHER 174 -0.33 -0.16 A C3H801 I-PROPANOL651 CHCL3 174 -0.35 0.28 N C3H801 I-PROPANOL652 OILS 2 -1.32 0.00 A C3H801 I-PROPANOL653 OILS 201 -1.05 0.24 A C3H801 I-PROPANOL6 54 OCTANOL 5 0.00 0.00 C3H802 01 METHOXYMETHANE655 DIETHYL ETHER 3 -0.82 -0.60 A C3H802 METHOXYETHANOL656 OILS 2 -2.25 -0.82 A C3H802 METHOXYETHANOL657 DIETHYL ETHER 3 -1.74 -1.41 A C3H802 1,2-PROPANEDIOL658 OILS 2 -2.77 -1.30 A C3H802 1,2-PROP ANEOIOL659 DIETHYL ETHER 3 -2.00 -1.64 A C3H802 TRIMETHYLENE GLYCOL660 DIETHYL ETHER 3 -3.18 -2.66 A C3H803 GLYCEROL661 DIETHYL ETHER 198 -2.96 -2.47 A C3H803 GLYCEROL662 OILS 2 -4.15 -2.56 A C3H803 GLYCEROL663 OCTANOL 218 -0.03 -0.03 C3H9N1 ISOPROPYLAMINE664 DIETHYL ETHER 3 -0.54 0.37 B C3H9N1 PROPYLAMINE665 XYLENE 46 -0.36 0.21 B C3H9N1 PROPYLAMINE666 TOLUENE 68 -0.65 0.15 B C3H9N1 PROPYLAMINE667 OCTANOL 251 0.27 0.27 C3H9N1 TRIMETHYLAMINE668 DIETHYL ETHER 3 -0.34 0.54 B C3H9N1 TRIMETHYLAMINE669 DIETHYL ETHER 251 -0.26 0.61 B C3H9N1 TRIMETHYLAMINE670 DIETHYL ETHER 188 -0.38 0.52 B C3H9N1 TRIMETHYLAMINE671 CYCLOHEXANE 251 -0.44 C3H9N1 TRIMETHYLAMINE672 CHCL3 251 0.54 0.23 B C3H9N1 TRIMETHYLAMINE673 CHCL3 46 0.59 0.27 B C3H9N1 TR IMETHYLAMINE674 BENZENE 205 -0.33 0.31 B C3H9N1 TRIMETHYLAMINE675 BENZENE 251 -0.29 0.35 8 C3H9N1 TRIMETHYLAMINE676 I-BUTANOL 184 0.49 0.18 C3H9N1 TRIMETHYLAMINE677 XYLENE 205 -0.44 1.45 B C3H9N1 TRIMETHYLAMINE678 TOLUENE 205 -0.36 0.40 6 C3H9N1 TR IMETHYLAMINE679 TOLUENE 68 -0. 36 0.40 B C3H9N1 TRIMETHYLAMINE680 TOLUENE 188 -0.34 0.42 C3H9N1 TR IMETHYLAMINE681 CCL A 251 -0.09 0.66 N C3H9N1 TR IMETHYLAMINE682 OI-I-PR. ETHER 251 -0.36 0.10 C3H9N1 TRIMETHYLAMINE683 OCTANOL 5 -0.96 -0.96 C3H9N101 2-PROPANOL,L-AMINO684 DIETHYL ETHER 3 50 -2.37 -1.22 B C3H9N101 2-PROPANOL,1-AMINO665 PRIM. PENTANOLS 236 17 -0.06 -0.38 C3H904P1 PHOSPHATE,MONO-N-PROPYL686 OCTANOL 56 -0.52 -0.52 C3H904P1 PHOSPHORIC ACID, TRIMETHYL ESTER687 DIETHYL ETHER 3 -2.94 -1.77 B C3H10N2 1,2-PROPYLENEDIAMINE688 I-BUTANOL 4 -0.92 -1.80 C3H10N201 1,3-DIAMIN0PR0PAN0L-2689 DIETHYL ETHER 3 -3. 70 -2.44 B C3H10N203 1,3-01 AMINO-PROPANOL-2690 OCTANOL 226 -0.95 -0.95 C4H3FLN202 5-FLUOROURACIL (19893)691 OCTANOL 9 1.81 1.81 C4H3F701 BUTANOL,2,2,3,3,4,4,4-HEPTAFLUORO692 N-BUTANOL 252 38 0.04 -0.46 C4H3N502 AZAXANTHINE693 DIETHYL ETHER 212 1.73 1.63 A C4H4BR204 1,2-DIBR0M0SUCCINIC ACID694 OCTANOL 238 -0.40 -0.40 C4H4N2 PYRIMIDINE695 CHCL3 188 -0.23 0.35 N C4H4N2 SUCCINODINITRILE696 OCTANOL 235 70 -0.28 -0.28 C4H4N201S1 2-THI0URACIL657 N-8UTAN0L 253 36 -0.40 -1.07 C4H4N202 URACIL698 OCTANOL 218 -1.47 -1.47 C4H4N203 BARBITURIC ACID699 DIETHYL ETHER 192 -1.63 -1.32 A C4H4N2 03 BARBITURIC ACID700 CHCL3 2 54 -2.10 -1.32 N C4H4N203 BARBITURIC ACID

562

NC.

7017027037047057067C7708709710711712713714715716717718719720721722723724725726727728729730731732733734735736737738739740741742743744745746747748749750751752753754755756757758759760761762763764765766767768769770771772773774775776777778779780781782783784785786787788789790791792793794795796797798799800


SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOLV OCT FORMULA

N-BUTANOL 253 36 -1.16 -2. 12 C4H4N203OCTANOL 65 -1.66 -1.66 C4H4N204OCTANOL 227 -0.71 -0.71 C4H4N601DIETHYL ETHER 212 0.19 0.28 A C4H404DIETHYL ETHER 207 0.10 0.20 A C4H404DIETHYL ETHER 46 0.07 0. 18 A C4H404I-BUTANOL 4 0. 76 0.56 C4H404ETHYL ACETATE 194 0.23 0.23 C4H404CYCLOHEXANONE 194 0.54 C4H4042-BUTANONE 194 0.53 0.41 C4H404ME-I-BUT.KETONE 194 0.08 0.07 C4H404ME-I-BUT.KETONE 195 0.22 0.20 C4H404S-PENTANOLS 195 0.60 0.38 C4H404DIETHYL ETHER 212 -0.82 -0.61 A C4H404DIETHYL ETHER 207 -1.04 -0.79 A C4H404DIETHYL ETHER 46 -0.50 -0.32 A C4H404I-BUTANOL 4 0.11 -0.35 C4H404ME-I-BUT.KETONE 195 -0.66 -0.66 C4H404OLEYL ALCOHOL 5 -0.89 -0.32 C4H404S-PENTANOLS 195 -0.32 -0.67 C4H404OCTANOL 255 1.81 1.81 C4H4S1DIETHYL ETHER 212 0.46 0.52 A C4H5BR104DIETHYL ETHER 46 0.84 0.86 A C4H5BR104I-BUTANOL 4 0.75 0.55 C4H5BR104XYLENE 46 -1.44 0.22 A C4H5BR104OCTANOL 218 1.18 1.18 C4H5F302OCTANOL 186 0.75 0. 75 C4H5N1DIETHYL ETHER 3 -1.51 -1.21 A C4H5N102DIETHYL ETHER 113 -1.42 -1.13 A C4H5N102CHCL3 113 -1.27 -0.58 C4H5N102OILS 2 -2.31 -0.91 A C4H5N102OILS 173 2.02 2.11 B C4H5NIS1OCTANOL 218 -0.22 -0.22 C4H5N3N-BUTANOL 253 36 -0.68 -1.46 C4H5N301OCTANE 256 -1.47 C4H5N302OCTANE 2 56 -1.60 C4H5N302N-BUTANOL 253 36 -1.54 -2.65 C4H5N303OCTANOL 134 0.38 0.38 C4H6N401S1OCTANOL 217 07 -0.25 -0.25 C4H6N403S2CHCL3 217 07 -2.39 C4H6N403S2OCTANOL 218 -0.26 -0.26 C4H6N403S2OILS 240 2.51 2.76 B C4H6N4012OILS 257 12 1.66 1.81 B C4H601OILS 258 0.40 0.77 B C4H601OILS 259 1.61 1.77 B C4H601OCTANOL 260 0.60 0.60 C4H601SIOCTANOL 261 0.72 0.72 C4H602DIETHYL ETHER 192 0.72 0.74 A C4H602DIETHYL ETHER 46 0.55 0.61 A C4H602CHCL3 29 -0.50 0. 76 A C4H602CHCL3 46 -0.56 0.71 A C4H602BENZENE 29 -0.91 0.48 A C4H602XYLENE 46 -1.05 0.64 A C4H602TOLUENE 29 -1.05 0.64 A C4H602OCTANOL 5 -0.59 -0.59 C4H604DIETHYL ETHER 212 -0.87 -0.64 A C4H604DIETHYL ETHER 3 -0.82 -0.60 A C4H604DIETHYL ETHER 192 -0.89 -0.66 A C4H604DIETHYL ETHER 194 -0.90 -0.67 A C4H604DIETHYL ETHER 46 -0.65 -0.45 A C4H604DIETHYL ETHER 62 -0.83 -0.61 A C4H604DIETHYL ETHER 213 -0.84 -0.62 A C4H604DIETHYL ETHER 36 -0.86 -0.63 A C4H604CHCL3 46 -1.92 -0.53 A C4H604N-BUTANOL 194 0.00 -0.51 C4H604I-BUTANOL 4 -0.02 -0.53 C4H604PRIM. PENTANOLS 182 -0.15 -0.59 C4H604PRIM. PENTANOLS 48 -0.19 -0.54 C4H6Q4ETHYL ACETATE 194 -0.63 -0.77 C4H604CYCLOHEXANONE 194 0.04 -0.80 C4H604HEXANOL 74 -0.34 C4H6042-BUTANONE 194 0.00 -0.68 C4H604ME-I-BUT.KETONE 194 -0.73 -2.14 C4H604ME-I-BUT.KETONE 195 -0.69 -0.69 C4H604S-PENTANOLS 195 -0.23 -0.57 C4H604DIETHYL ETHER 3 -1.52 -1.22 A C4H605DIETHYL ETHER 207 -1.54 -1.24 A C4H605I-BUTANOL 4 -0.31 -0.94 C4H605ME-I-BUT.KETONE 195 -1.27 -1.18 C4H605S-PENTANOLS 195 -0.62 -1.02 C4H605OCTANOL 5 -1.26 -1.26 C4H605DIETHYL ETHER 207 -1.88 -1.53 A C4H605DIETHYL ETHER 213 -1.85 -1.49 A C4H605I-BUTANOL 4 -0.63 -1.39 C4H605OLEYL ALCOHOL 5 -1.74 -1.16 C4H605S-PENTANOLS 195 -0.97 -1.42 C4H605ME-I-BUT.KETONE 195 -1.36 -1.27 C4H605DIETHYL ETHER 192 -2.43 -2.02 A C4H606DIETHYL ETHER 46 12 -1.01 -0.76 A C4H606DIETHYL ETHER 213 -2.42 -2.01 A C4H606DIETHYL ETHER 36 -2.34 -1.93 A C4H606I-BUTANOL 4 -0.78 -1.60 C4H606PRIM. PENTANOLS 48 -1.21 -1.84 C4H606S-PENTANOLS 195 -1.10 -1.56 C4H606ME-I-BUT.KETONE 195 -1.58 -1.47 C4H606OILS 173 1.12 1.35 B C4H7BR102OCTANOL 5 1.42 1.42 C4H7BR102CHCL3 29 0.08 1.29 A C4H7BR102OILS 209 0.14 1.12 A C4H7BR102BENZENE 29 -0.08 1.33 A C4H7BR102

NAME

BARBITURIC ACID3- CARB0XYMETHYLSY0N0NE8-AZAGUANINE (NCS 749XPKA* 6.43)FUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDFUMARIC ACIDMALEIC ACIDMALEIC ACIDMALEIC ACIDMALEIC ACIDMALEIC ACIDMALEIC ACIDMALEIC ACIDTHIOPHENEBROMOSUCCINIC ACIDBROMOSUCCINIC ACIDBROMOSUCCINIC ACIDBROMOSUCCINIC ACIDACETIC ACID, TRIFLUORO-ETHYL ESTERPYRROLESUCCINIMIDESUCCINIMIDESUCCINIMIDESUCCINIMIDEISOTHIOCYANATE,ALLYLPYRIMIDINE,2-AMINOCYTOSINE2- METHYL-5-NITR0IMIDAZOLE4- METHYL-5-NITR0IMIDAZOLEURAMIL3- METHYLTHI0-4-AMINO-1,2,4-TRIAZINE-5-0NE2-ACETYLAMINO-i,3,4-THIADI AZOLE-5-SULFONAMIDE2-ACETYLAMINO-1»3,4-THI ADI AZOLE-5-SULFONAMIDE1,3,4-THI ADI AZOLE-2-SULFONAMIDE,5-ACETAMIDOERYTHRITOL TETRANITRATEDIVINYL ETHERDIVINYL ETHERDIVINYL ETHERG-TH IOBUTYROLACTON E

CROTONIC ACIDCROTONIC ACIDCROTONIC ACIDCROTONIC ACIDCROTONIC ACIDCROTONIC ACIDCROTONIC ACIDCROTONIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDSUCCINIC ACIDDIGLYCOLIC ACIDDIGLYCOLIC ACIDDIGLYCOLIC ACIDDIGLYCOLIC ACIDDIGLYCOLIC ACIDMALIC ACIDMALIC ACIDMALIC ACIDMALIC ACIDMALIC ACIDMALIC ACIDD-L-MALIC ACIDTARTARIC ACIDTARTARIC ACIDTARTARIC ACIDTARTARIC ACIDTARTARIC ACIDTARTARIC ACIDTARTARIC ACIDD-TARTARIC ACIDBROMOACETIC ACID, ETHYL ESTERA-BROMOBUTYRIC ACIDA-BROMOBUTYRIC ACIDA-BROMOBUTYRIC ACIDA-BROMOBUTYRIC ACID


NO. SOLVENT REF FOOT LOOP LOGP EMPIRICALNOTE SOLV OCT FORMULA

801 I-BUTANOL 4 1,46 1.55 C4H7BR102802 TOLUENE 29 -0.27 1.32 A C4H7BR102803 OCTANOL 262 1.40 1.40 C4H7CL203P1804 DIETHYL ETHER 262 1.36 2.06 C4H7CL203P1805 CYCLOHEXANE 262 0.55 C4H7CL203P1806 CHCL3 262 1.43 1.93 N C4H7CL203P18C7 BENZENE 262 1.46 1.56 B C4H7CL203P1808 N-BUTANOL 262 1.65 1.83 C4H7CL203P1809 ETHYL ACETATE 262 1.48 1.53 C4H7CL203P1810 N-BUTYL ACETATE 262 1.48 1.52 C4H7CL203P1811 CCL4 262 0.92 2.06 N C4H7CL203P1812 N-HEPTANE 262 0.36 C4H7CL203P1813 2-BUTANONE 262 0.72 0.81 C4H7CL203P1814 OCTANE 262 0.30 C4H7CL203P1815 CS2 262 0.71 C4H7CL203P1816 OCTANOL 218 2.03 2.03 C4H7CL301817 OILS 224 1.36 2.44 A C4H7CL301818 OILS 214 0.20 1.37 A C4H7CL302819 OILS 173 1.53 1.68 B C4H7I102820 DIETHYL ETHER 112 1.23 1.21 A C4H7N102821 CHCL3 112 0.08 0.65 N C4H7N102822 PRIM. PENTANOLS 263 2.38 2.70 C4H7N102823 DIETHYL ETHER 207 -2.18 -1.80 A C4H7N103824 CHCL3 67 -2.78 C4H7N103825 ETHYL ACETATE 67 12 -1.56 -1.73 C4H7N103826 ME-l-BUT.KETONE 195 -1.50 -1.40 C4H7N103827 S-PENTANOLS 195 -0.88 -1.31 C4H7N103828 OCTANOL 260 -0.05 -0.05 C4H7NIS1829 N-BUTANOL 253 36 -0.31 -0.95 C4H7N5830 OCTANOL 56 -3.20 -3.20 C4H7NA102831 OILS 264 12 -0.15 1.05 A C4H8BR1N1GI832 OCTANOL 238 0.34 0.34 C4H8BR1N101833 OCTANOL 262 0.51 0.51 C4H8CL304PI834 DIETHYL ETHER 262 -0.29 0.59 B C4H8CL304P1835 CYCLOHEXANE 262 -1.70 C4H8CL304P1836 CHCL3 262 -0.10 0.51 N C4H8CL304P1837 BENZENE 262 -0.82 0.57 A C4H8CL304P1838 N-BUTANOL 262 0.93 0.81 C4HSCL304P1839 ETHYL ACETATE 262 0.40 0.37 C4H8CL304P1840 N-BUTYL ACETATE 262 0.45 0.85 C4H8CL304P1841 CCL4 262 -1.40 0.67 A C4H8CL304P1842 N-HEPTANE 262 -2.00 C4H8CL304P1843 2-BUTANONE 262 0.08 -0.52 C4H8CL3Q4P1844 OCTANE 262 -2.00 C4H8CL304P1845 CS2 262 -1.70 C4H8CL304P1846 OCTANOL 238 0.52 0.52 C4H8N2847 CHCL3 265 -0.95 -0.29 N C4H8N202848 N-BUTANOL 266 -1.08 -2.16 C4H8N202849 N-BUTANOL 253 36 -1.32 -2.35 C4H8N68 50 OILS 267 0.61 0.94 B C4H801851 OCTANOL 186 0.29 0.29 C4H801852 OCTANOL 5 0.26 0.26 C4H801853 I-BUTANOL 4 1.20 1.18 C4H801854 OILS 259 0.83 1.20 B C4H801855 OILS 267 0.70 1.02 B C4H801856 OCTANOL 268 1.04 1.04 C4H801857 OILS 258 -0.30 0.19 B C4H801858 OCTANOL 186 0.73 0.73 C4H802859 OCTANOL 5 0.66 0.66 C4H802860 DIETHYL ETHER 3 50 0.93 0.93 A C4H802861 OILS 2 0.40 0.79 B C4H802862 OILS 224 0.60 0.94 B C4H802863 BENZENE 245 12 1.01 1.25 B C4H802864 I-BUTANOL 4 0.86 0.70 C4H802865 CCL4 245 0.95 2.68 A C4H802866 CS2 245 0.72 C4H802867 OCTANOL 5 0.79 0.79 C4H802868 DIETHYL ETHER 190 0.66 0.69 A C4H802869 DIETHYL ETHER 207 0.68 0.71 A C4H8028 70 DIETHYL ETHER 46 0.66 0.69 A C4H802871 DIETHYL ETHER 49 0.81 0.82 A C4H802872 CHCL3 29 -0.27 0.97 A C4H802873 CHCL3 46 -0.27 0.97 A C4H802874 OILS 209 -0.21 1.05 A C4H802875 OILS 220 -0.35 0.87 A C4H802876 OILS 193 -0.46 0.82 A C4H802877 BENZENE 44 -0.65 0.74 A C4H802878 BENZENE 29 -0.65 0.73 A C4H802879 N-BUTANOL 190 0.95 0. 85 C4H802880 I-BUTANOL 4 0.97 0.86 C4H802881 I-BUTANOL 184 0.96 0.85 C4H802882 I-BUTANOL 48 0.91 0.78 C4H802883 SEC-BUTANOL 190 0.72 0.48 C4H8028€4 XYLENE 46 -0.78 0.93 A C4H802885 TOLUENE 29 -0.82 0. 84 A C4H802886 NITROBENZENE 48 -0.42 0.50 C4H802887 PRIM. PENTANOLS 190 1.05 0.95 C4H8Q2888 PRIM. PENTANOLS 184 0.97 0.93 C4H802889 PRIM. PENTANOLS 48 1.03 1.00 C4H802890 ETHYL ACETATE 194 0.72 0.72 C4H802891 CCL4 48 -1.02 0.99 A C4H802892 OI-I-PR. ETHER 221 0.24 0.83 A C4H802893 2-BUTANONE 190 0.70 0.78 C4H802894 OCTANE 60 47 -1.76 C4H802895 OLEYL ALCOHOL 5 0.46 1.02 C4H802896 O-NITROTOLUENE 48 -0.44 C4H802897 S-PENTANOLS 190 1.01 0.86 C4H802 98 PARAFFINS 197 -1.15 C4H802899 OODECANE 60 47 -1.87 C4H802900 HEXADECANE 60 47 -1.92 C4H802

NAME

A-BROMOBUTYRIC ACIDA-BROMOBUTYRIC ACIDDICHLOROVINYLPHOSPHONATE,0,0-DIMETHYLDICHLOROVINYLPHOSPHONATE,0,Q-DI METHYL01CHLOROVINYLPHOSPHONATE,0,0-DIMETHYLDICHLOROVINYLPHOSPHONATE,0,0-DIMETHYL01CHLOROVINYLPHOSPHONATE,0,0-DIMETHYLDICHLOROVINYLPHOSPHONATE,0,0-DIMETHYL01CHLOROVINYLPHOSPHGNATE»0 #0-DI METHYLDICHLOROVINYLPHOSPHONATE,0,0-DIMETHYLDICHLOROVINYLPHOSPHONATE,0,0-DIMETHYLDICHLOROVINYLPHOSPHONATE,0,0-DI METHYLDICHLOROVINYLPHOSPHONATE,0,0-01 METHYLDICHLOROVINYLPHOSPHONATE,0,0-OIMETHYLDICHLOROVINYLPHOSPHONATE,0,0-DIMETHYLB,B,B-7RICHLORO-T-BUTANOLB,B,B-TRICHLORO-T-BUTANOLA,A,B-TRICL-N-BUTYRALDEHYDE HYDRATEIOOOACETIC ACID, ETHYL ESTERDIACETYLMONOXIMEDIACETYLMONOXIMEDIACETYLMONOXIMEACETIC ACID, ACETYLAMINO/ACETYL GLYCINE/ACETIC ACID, ACETYLAM1NO/ACETYL GLYCINE/ACETIC ACID, ACETYLAM INO/ACETYL GLYCINE/ACETIC ACID,ACETYL AMINO/ACETYL GLYCINE/ACETIC ACID,ACETYL AM INO/ACETYL GLYCINE/2-AZACYCLOPENT ANT IONE4,5,6-TRIAMINOPYRIMIDINEBUTYRIC ACID, SODIUM SALTA-BROMO-1-BUTYRAM IDEBROMOACET AMIDE»N-ETHYLDIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2#2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TR1CLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICL ETHYL PHOSPHONATE/DIPTEREX/OIME-l-OH-2« 2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/DIME-l-OH-2,2,2-TRICLETHYL PHOSPHONATE/DIPTEREX/2-IMIDAZOLINE,2-METHYLDIMETHYLGLYOXI MEDIMETHYLGLYOXIMETETRAMINOPYRIMIDINEALLYL METHYL ETHER2-BUTANONE2-BUTANONEBUTYRALDEHYOECYCLOPROPYL METHYL ETHERCVCLOPROPYl METHYL ETHERETHYL VINYL ETHERETHYL VINYL ETHERACETIC ACID, ETHYL ESTERACETIC ACID, ETHYL ESTERACETIC ACID,ETHYL ESTERACETIC ACID,ETHYL ESTERACETIC ACID,ETHYL ESTERACETIC ACID,ETHYL ESTERACETIC ACID,ETHYL ESTERACETIC ACID,ETHYL ESTERACETIC ACID,ETHYL ESTERBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC AC Z 0BUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACIDBUTYRIC ACID



901 CHCL3 51 -0.25 1.00 A C4H802 I-BUTYRIC ACID902 CHCL3 29 -0.28 0.96 A C4H802 I-BUTYRIC ACID903 OILS 209 -0.12 1.13 A C4H802 I-BUTYRIC ACID904 BENZENE 51 -0.74 0.69 A C4H802 I-BUTYRIC ACID9C5 BENZENE 29 -0.72 0.71 A C4H802 I-BUTYRIC ACID906 BENZENE 46 -0.81 0,58 A C4H802 I-BUTYRIC ACID9C7 XYLENE 46 -0.80 0.91 A C4H802 I-BUTYRIC ACID9C8 TOLUENE 51 -0.86 0.88 A C4H802 I-BUTYRIC ACID909 TOLUENE 29 -0.87 0.82 A C4H802 I-BUTYRIC ACID910 NITROBENZENE 48 -0.42 0.50 C4H802 I-BUTYRIC ACID911 PRIM. PENTANOLS 48 0.99 0.95 C4H802 I-BUTYRIC ACID912 CCL4 37 -1.47 0.61 A C4H802 I-BUTYRIC ACID913 OCTANOL 5 -0.42 -0.42 C4H802 DIOXANE914 CCL4 234 12 -0.13 C4H802 OlOXANE915 OCTANOL 56 0.83 0. 83 C4H802 FORMIC ACID, PROPYL ESTER916 DIETHYL ETHER 46 -0.40 -0.23 A C4H803 BUTYRIC ACID,B-HYDROXY917 DIETHYL ETHER 207 -0.34 -0.18 A C4H803 ETHOXYACETIC ACID918 OCTANOL 5 -0.36 -0.36 C4H803 A-HYDROXY-I-BUTYRIC ACID919 DIETHYL ETHER 192 -0.65 -0.45 A C4H803 A-HYDROXY-I-BUTYRIC ACID920 I-BUTANOL 4 0.08 -0.38 C4H803 A-HYDROXY-I-BUTYRIC ACID921 OLEYL ALCOHOL 5 -0.85 -0.28 C4H803 A-HYDROXY-I-BUTYRIC ACID922 DIETHYL ETHER 269 -0.48 -0.31 A C4H803 A-HYDROXYBUTYRIC ACID923 DIETHYL ETHER 46 -0.08 0.19 A C4H803 A-HYDROXYBUTYRIC ACID924 PRIM. PENTANOLS 269 0.05 -0.32 C4H803 A-HYDROXYBUTYRIC ACID925 DIETHYL ETHER 3 -0.43 -0.26 A C4H803 LACTIC ACID,METHYL ESTER926 OCTANOL 186 2.39 2.39 C4H9CL1 1-CHLOROBUTANE927 OCTANOL 186 -0.21 -0.21 C4H9N101 BUTYRAMIDE928 DIETHYL ETHER 3 -1.24 -0.24 B C4H9N101 BUTYRAMIDE929 OILS 2 -2.02 -0.65 A C4H9N101 BUTYRAMIDE930 I-BUTANOL 4 0.18 -0.25 C4H9N101 BUTYRAMIDE931 OCTANOL 235 -0.77 -0.77 C4H9N101 N,N-DIMETHYLACETAMIDE932 OCTANOL 218 -1.08 -1.08 C4H9N101 MORPHOLINE933 DIETHYL ETHER 3 12 -5.58 -4. 76 A C4H9N102 A-AMINOBUTYRIC ACID934 N-BUTANOL 225 -1.34 -2.38 C4H9N102 A-AMINOBUTYRIC ACID935 I-BUTANOL 4 -1.79 -3.02 C4H9N102 A-AMINOBUTYRIC ACID936 SEC-BUTANOL 84 19 -0.79 -1.61 C4H9N102 A-AMINOBUTYRIC ACID937 OCTANOL 65 1.01 1.01 C4H9N102 2-METHYL-2-NITROPROPAN E938 OCTANOL 270 1.17 C4H9N102 2-METHYL-2-NITR0PR0PAN E

939 OCTANOL 235 2.15 2.15 C4H9N103 BUTYL NITRATE940 OILS 271 0,43 0,81 B C4H10F103P1 DIETHYLFLUOROPHOSPHATE941 CCL4 228 0.54 0.44 B C4H10F103P1 01ETHYLFLUOROPHOSPHATE942 CCL4 271 0.54 0.44 B C4H10F103P1 01ETHYLFLUOROPHOSPHATE943 OCTANOL 5 -1.17 -1.17 C4H10N2 PIPERAZINE944 DIETHYL ETHER 3 12 -3.28 -2.03 B C4H10N2 PIPERAZINE945 I-BUTANOL 4 -0.60 -1.36 C4H10N2 PIPERAZINE946 DIETHYL ETHER 198 -0.41 -0.24 A C4H10N2S1 PROPYLTHIOUREA947 OCTANOL 216 0.88 0.88 C4H1001 BUTANOL948 DIETHYL ETHER 3 0.89 0.89 A C4H1001 BUTANOL949 DIETHYL ETHER 174 0.57 0.63 A C4H1001 BUTANOL950 CYCLOHEXANE 272 -0.72 C4H1001 BUTANOL951 CYCLOHEXANE 82 -1.12 C4H1001 BUTANOL952 CHCL3 174 0.45 1.03 N C4H1001 BUTANOL953 OILS 173 -0.28 0.94 A C4H1001 BUTANOL954 OILS 201 -0.20 1.02 A C4H1001 BUTANOL955 BENZENE 272 -0.19 1.19 A C4H1001 BUTANOL956 BENZENE 82 -0.34 0.96 A C4H1001 BUTANOL957 BENZENE 231 -0.38 1.00 C4H1001 BUTANOL958 CCL4 272 -0.44 C4H1001 BUTANOL959 HEXANE 82 -0.78 C4H1001 BUTANOL960 OCTANE 59 -0.81 C4H1001 BUTANOL961 OLEYL ALCOHOL 82 12 -0.19 0.38 C4H1001 BUTANOL962 DODECANE 59 -0.96 C4H1001 BUTANOL963 HEXADECANE 59 -1.08 C4H1001 BUTANOL964 OCTANOL 5 0.83 0.83 C4H1001 I-BUTANOL965 OCTANOL 216 0.65 0.65 C4H1Ú01 I-BUTANOL966 DIETHYL ETHER 3 0.84 0.85 A C4H1001 I-BUTANOL967 DIETHYL ETHER 174 0.53 0.59 A C4H1001 I-BUTANOL968 CHCL3 174 0.34 0.92 N C4H1001 I-BUTANOL969 OILS 173 -0.36 0.86 A C4H1001 I-BUTANOL970 OILS 101 -0.24 0.97 A C4H1001 I-BUTANOL971 OILS 201 -0.26 0.96 A C4H1001 I-BUTANOL972 I-BUTANOL 4 0.93 0.80 C4H1001 I-BUTANOL973 OCTANOL 186 0.61 0.61 C4H1001 S-BUTANOL974 DIETHYL ETHER 3 0.65 0.68 A C4H1001 S-BUTANOL975 DIETHYL ETHER 174 0.28 0.12 A C4H1001 S-BUTANOL976 CHCL3 174 0.30 0.89 N C4H1001 S-BUTANOL977 OILS 2 -0.60 0.65 A C4H1001 S-BUTANOL978 OILS 201 -0.42 0.81 A C4H1001 S-BUTANOL979 OCTANOL 186 0.37 0.37 C4H1001 T-BUTANOL980 DIETHYL ETHER 3 0.34 0.41 A C4H1001 T-BUTANOL981 DIETHYL ETHER 174 -0.08 0.06 A C4H1001 T-BUTANOL982 CHCL3 174 -0.04 0.57 N C4H1001 T-BUTANOL983 OILS 173 -0.64 0.61 A C4H1001 T-BUTANOL984 OILS 224 -0.74 0.52 A C4H1001 T-BUTANOL985 OILS 201 -0.66 0.59 A C4HIOOI T-BUTANOL986 OCTANOL 218 0.77 0.77 C4H1001 ETHYL ETHER987 OCTANOL 5 0.83 0.83 C4H1001 ETHYL ETHER988 DIETHYL ETHER 3 50 1.00 0.99 A C4H1001 ETHYL ETHER989 OILS 173 0.58 0.93 B C4H1001 ETHYL ETHER990 OILS 82 0.38 0.78 B C4H1001 ETHYL ETHER991 OILS 258 0.36 0.74 8 C4H1001 ETHYL ETHER992 OILS 259 0.60 0.93 B C4H1001 ETHYL ETHER993 DIETHYL ETHER 2 -1.38 -1.10 A C4H1002 1,3-BUTANEDIOL994 OILS 2 -2.37 -0.93 A C4H1002 1,3-BUTANEDIOL995 DIETHYL ETHER 2 -1.72 -1.38 A C4H1002 1,4-BUTANEDIOL996 OILS 2 -2.68 -1.22 A C4H1002 1,4-BUTANEDIOL997 OCTANOL 5 -0.92 -0.92 C4H1002 2,3-BUTANEDIOL998 DIETHYL ETHER 3 -1.54 -1.25 A C4H1002 2,3-BUTANEDIOL999 OILS 2 -2.47 -1.03 A C4H1002 2,3-BUTANEDIOL

1000 ‘OCTANOL 5 -0.54 -0.54 * C4H1002 ETHOXYETHANOL


NO. SOLVENT REF FOOT LOOP LOGP EMPIRICAL NAMENOTE SOLV OCT FORMULA

1001 DIETHYL ETHER 2 -0.70 -0.50 A C4H1002 ETHOXYETHANOL1002 OILS 2 -1.72 -0.33 A C4H1002 ETHOXYETHANOL1003 OILS 173 12 -i. 15 0.15 A C4H1002 ETHOXYETHANOL1004 DIETHYL ETHER 3 12 -2.36 -1.98 A C4H1003 DIETHYLENEGLYCOL1005 OILS 2 -2.58 -1.12 A C4H1003 GLYCEROL MONOMETHYL ETHER1006 DIETHYL ETHER 3 -1.72 -1.39 A C4H1003 GLYCEROL,MONOMETHYLETHER10C7 I-BUTANOL 4 -1.43 -2.53 C4H1004 ERYTHRITOL1008 OCTANOL 235 2.28 2.28 C4H10S1 BUTANETHIOL1009 OCTANOL 186 1.95 1.95 C4H10S1 OIETHYL SULFIDE1010 OCTANOL 251 0.88 0.88 C4H11N1 BUTYLAMINE1011 OCTANOL 218 0.81 0.81 C4H11NI BUTYLAMINE1012 OCTANOL 5 0.68 0.68 C4H11N1 BUTYLAMINE1013 DIETHYL ETHER 251 O.il 0.94 B C4H1LN1 BUTYLAMINE1014 CYCLOHEXANE 251 -0.29 C4H11N1 BUTYLAMINE1015 CHCL3 251 0.99 0.62 B C4H11N1 BUTYLAMINE1016 BENZENE 251 0.14 0.65 B C4H11N1 BUTYLAMINE1017 I-BUTANOL 4 0.92 0.79 C4H11N1 BUTYLAMINE1018 XYLENE 46 0.04 0.64 B C4H11N1 BUTYLAMINE1019 TOLUENE 150 0.30 1.84 A C4H11N1 BUTYLAMINE1020 CCL4 251 O.li 0.93 N C4H11N1 BUTYLAMINE1021 OI-I-PR. ETHER 251 -0.04 0.50 C4H11N1 BUTYLAMINE1022 XYLENE 46 0.10 0.70 B C4H11N1 I-BUTYLAMINE1023 OCTANOL 218 0.40 0.40 C4H11N1 T-BUTYLAMINE1024 OCTANOL 251 0.57 0.57 C4H11N1 DIETHYLAMINE1025 OCTANOL 5 0.43 0.43 C4H11N1 DIETHYLAMINE1026 DIETHYL ETHER 3 -0.28 0.68 B C4H11N1 DIETHYLAMINE1027 DIETHYL ETHER 251 -0.07 0.80 B C4H11N1 DIETHYLAMINE1028 CYCLOHEXANE 251 -0.34 C4H11N1 DIETHYLAMINE1029 CHCL3 251 0.81 0.46 B C4H11N1 DIETHYLAMINE1030 CHCL3 46 0.89 0.53 B C4H11N1 DIETHYLAMINE1031 BENZENE 205 -0.02 0.54 B C4H11N1 DIETHYLAMINE1032 BENZENE 251 -0.05 0.52 B C4H11N1 DIETHYLAMINE1033 BENZENE 46 -0.05 0. 52 B C4H11N1 DIETHYLAMINE1034 N-BUTANOL 37 0.43 0.08 C4H11N1 DIETHYLAMINE1035 I-BUTANOL 4 0.74 0.53 C4H11N1 DIETHYLAMINE1036 I-BUTANOL 37 0.42 0.07 C4H11N1 DIETHYLAMINE1037 XYLENE 46 -0.10 0.50 B C4H11N1 DIETHYLAMINE1038 TOLUENE 205 -0.09 0.59 B C4H11N1 DIETHYLAMINE1039 TOLUENE 68 -0.20 0.51 B C4H11N1 DI ETHYLAMINE1040 TOLUENE 273 -0.24 0.47 B C4H11N1 DIETHYLAMINE1041 PRIM. PENTANOLS 182 0.88 0.73 C4H11N1 DIETHYLAMINE1042 CCL4 251 0.03 0.82 N C4H11N1 01ETHYLAMINE1043 CCL4 37 -0.10 C4H11N1 DIETHYLAMINE1044 CLCH2CH2CL 37 -0.05 C4H11N1 DIETHYLAMINE1045 DI-BUTYL ETHER 37 -0.20 C4H11N1 DIETHYLAMINE1046 DI-I-PR. ETHER 251 -0.21 0.30 C4H11N1 DIETHYLAMINE1047 OCTANOL 5 -1.43 -1.43 C4H11N102 DIETHANOLAMINE1048 DIETHYL ETHER 3 50 -3.27 -2.02 B C4H11N102 DIETHANOLAMINE1049 I-BUTANOL 4 -0.70 -1.49 C4H11N102 DIETHANOLAMINE1050 I-BUTANOL 184 -0.69 -1.48 C4H1IN102 DIETHANOLAMINE1051 CCL4 135 0.45 0.36 B C4H1102P1S2 PHOSPHOROOITHIOTIC ACID,DIETHYL1052 PRIM. PENTANOLS 236 17 0.46 0.28 C4H1104P1 BUTYL PHOSPHATE1053 DI-BUTYL ETHER 236 17 -0.18 C4H1104P1 BUTYL PHOSPHATE1054 DI-BUTYL ETHER 236 17 -0.27 C4H1104P1 I-BUTYL PHOSPHATE1055 CHCL3 274 -2.05 -0.65 A C4H1104P1 DIETHYL PHOSPHATE1056 NITROBENZENE 274 -2.14 -0.90 C4H1104P1 DIETHYL PHOSPHATE1057 PRIM. PENTANOLS 236 17 0.23 0.00 C4H1104P1 DIETHYL PHOSPHATE1058 DI-I-PR. ETHER 274 -1.75 -1.50 C4H1104P1 DIETHYL PHOSPHATE1059 ME-I-BUT.KETONE 274 -0. 56 -1.07 C4H1104P1 DIETHYL PHOSPHATE1060 S-PENTANOLS 274 0.35 C4H1104P1 DIETHYL PHOSPHATE1061 DIETHYL ETHER 3 12 -2. 89 -l. 69 B C4H12N2 TETRAMETHYLENEDIAMINE1062 I-BUT ANCL 4 -0.12 -0.67 C4H12N2 TETRAM ETHYL ENEDIAMINE1063 I-BUTANOL 184 -1.96 C4H13NI01 TETRAMETHYLAMMONIUM HYDROXIDE1064 OCTANOL 275 75 3.53 3.53 C5CL5NL 2,3,4,5,6 PENTACHLOROPYRIDINE (PKA= -1.00)1065 OCTANOL 206 27 3.08 3.08 C5H1BR3N4 PURINE,2,6,8-TRIBROMO1066 OCTANOL 206 27 3.90 3.90 C5H1CL3N4 PURINE,2,6,8,-TRICHLORO1067 OCTANOL 275 75 3.32 3.32 C5H1CL4N1 2,3,5,6-TETRACHL0R0PYRIDINE (PKA= -0.80)1C68 OCTANOL 275 75 2.68 2.68 C5H2CL3N1 2,4,6-TRICHLOROPYRIDINE (PKA= -0.30)1069 OCTANOL 275 75 2.77 2.77 C5H2CL3N1 2,3,6-TRICHLOROPYRIDINE |PKA= -0.63)1070 OCTANOL 275 75 3.11 3.11 C5H2CL3N1 2,3,5-TRICHLOROPYRIDINE <PKA= 0.78)1071 OCTANOL 275 75 2.15 2.15 C5H3CL2N1 2,6-0ICHL0RPYR IDINE (PKA= 0.36)1072 OCTANOL 275 75 2.40 2.40 C5H3CL2N1 2,5-DICHLORPYRIDINE (PKA= 2.62)1073 OCTANOL 275 75 2.11 2. 11 C5H3CL2N1 2,3-DICHLORPYRIDINE (PKA= 2.79)1074 OCTANOL 275 75 2.56 2.56 C5H3CL2N1 3,5-DICHLORPYRIDINE (PKA= 3.20)1075 OCTANOL 276 1.42 1.42 C5H4BR1N1 2-BROMQPYRIDINE1076 OCTANOL 276 1.60 1.60 C5H48R1N1 3-8R0M0PYRIDINE /PKA= 2.84/1077 OCTANOL 276 1.54 1.54 C5H48R1N1 4-BROMOPYRIDINE1078 OCTANOL 275 75 1.45 1.45 C5H4CL1N1 2-CHLOROPYRIDINE <PKA= 3.33)1079 OCTANOL 275 75 1.43 1.43 C5H4CL1N1 3-CHLOROPYRIDINE 1PKA= 4.28)1080 OCTANOL 275 75 1.28 1.28 C5H4CL1N1 4-CHLO ROPYRIDINE (PKA= 4.57)1081 OCTANOL 276 1.27 1.27 C5H4CL1N1 2-CHLOROPYRIDINE1082 OCTANOL 277 14 -1.11 -1.11 C5H4N401 HYPOXANTHINE1083 N-BUTANOL 253 36 -0.27 -0.89 . C5H4N40l HYPOXANTHINE1084 N-BUTANOL 253 36 -0.34 -0.99 C5H4N402 XANTHINE1085 OCTANOL 277 14 -2.92 -2.92 C5H4N403 URIC ACID1086 N-BUTANOL 253 36 -C.96 -1.85 C5H4N403 URIC AGIO1087 OCTANOÍ 227 0.01 0.01 C5H4N4S1 MERCAPT0PURINE/PURINE-6-THI0L/(755)1088 OCTANOL 227 0.01 0.01 C5H4N4S1 6-PUR INETHIOL HYDRATE (NCS755HPKA= 7.80)1C89 DIETHYL ETHER 192 C. 55 0.60 A C5H403 FU RANE-2-CARBOXYLIC ACID1090 DIETHYL ETHER 112 0.58 0.64 A C5H403 FURANE-2-CARB0XYLIC ACID1091 CHCL3 112 -0. 54 0.73 A C5H403 FURANE-2-CAR80XYLIC ACID1092 CHCL3 278 0.30 1.55 A C5H5F302 TR IFLUOROACETYLACE TONE1093 CHCL3 2 79 0.29 1.48 A C5H5F302 TR IFLUOROACETYLACETONE1094 BENZENE 279 0.11 1.52 A C5H5F302 TR IFLUOROACETYLACE TONE1095 CCL4 279 -0.14 0.60 N C5H5F302 TR IFLUOROACETYLACETONE1096 HEXANE 2 79 -0.50 C5H5F302 TR IFLUOROACETYLACETONE1097 O-CICL. BENZENE 279 -0.05 C5H5F302 TRIFLUOROACETYLACETONE1098 OCTANOL 218 2.12 2. 12 C5H5F502 PENTAFLUOROPROPIONIC ACID, ETHYL ESTER1099 OCTANOL 276 0.64 0.64 = C5H5N1 PYRIDINE /PKA = 5.23/1100 OCTANOL 255 0.65 0.65 = C5H5N1 PYRIDINE



1101 DIETHYL ETHER 3 0.08 0.92 B C5H5N11102 CHCL3 280 1.43 0.81 8 C5H5N11103 OILS 173 -0.02 0.42 B C5H5N11104 BENZENE 183 0.42 0.84 C5H5N11105 BENZENE 281 0.39 0.82 B C5H5N11106 BENZENE 66 0.44 0.85 B C5H5N111C 7 I-BUTANOL 4 0.86 0.70 C5H5N111C8 XYLENE 46 0.31 0.92 B C5H5N11109 TOLUENE 188 0.16 0.77 B C5H5N11110 OCTANOL 275 75 1.04 1.04 C5H5NIini DIETHYL ETHER 248 -1.82 -0.75 B C5H5N1011112 CHCL3 248 -1.21 0.12 A C5H5NIQI1113 DIETHYL ETHER 248 -0. 32 -0.16 A C5H5N1011114 CHCL3 248 -1.40 -0. 06 A C5H5N1011115 OCTANOL 218 -1.69 -1.69 C5H5N1011116 OCTANOL 277 14 -0.16 -0.16 C5H5N51117 N-BUTANOL 253 36 0.33 -0.07 C5H5N51118 N-BUTANOL 253 36 0.44 0.09 C5H5N51119 N-BUTANOL 253 36 -0.35 -1.00 C5H5N5011120 N-BUTANOL 253 36 -0.55 -1.28 C5H5N5011121 N-BUTANOL 253 36 -0.32 -0.96 C5H5N5S11122 OCTANOL 227 -0.07 -0.07 C5H5N5S11123 DIETHYL ETHER 3 -0.11 0.75 B C5H6N21124 I-BUTANOL 4 0.65 0.41 C5H6N21125 OCTANOL 276 0.11 0.11 C5H6N21126 OCTANOL 276 0.28 0.28 C5H6N21127 CHCL3 282 12 -0.70 -0.97 C5H6N21128 OCTANOL 276 0.16 0.16 C5H6N21129 OCTANOL 235 70 0.22 0.22 C5H6N201S11130 OCTANOL 283 -1.20 -1.20 C5H6N2021131 N-BUTANOL 253 36 0.05 -0.44 C5H6N2021132 DIETHYL ETHER 3 -0.62 -0.43 A C5H6041133 DIETHYL ETHER 212 -0.45 -0.28 A C5H6041134 DIETHYL ETHER 207 -0.48 -0.31 A C5H6041135 I-BUTANOL 4 0.28 -o.n C5H6041136 ME-I-BUT.KETONE 195 -0.26 -0.30 C5H6041137 OILS 2 84 -0.32 0.53 B C5H7N3011138 OCTANE 256 -0.39 C5H7N3021139 N-BUTANOL 253 36 -0.79 -1.61 C5H7N5011140 N-BUTANOL 253 36 -0.02 -0.54 C5H7N5S11141 OCTANOL 186 1.98 1.98 C5H81142 OCTANOL 218 -0.68 -0.68 C5H8N2031143 OCTANOL 134 -0.16 -0.16 C5H8N401S11144 OCTANOL 217 0.13 0.13 C5H8N403S21145 CHCL3 217 -1.40 C5H8N403S21146 OILS 259 1.83 1.95 B C5H8011147 OILS 2 59 1.94 2.04 B C5H8011148 CHCL3 285 0.77 1.90 A C5H8021149 BENZENE 286 4 0.76 2.14 A C5H8021150 BENZENE 287 0.90 2.25 A C5H8021151 DIETHYL ETHER 3 -0.58 -0.39 A C5H8031152 DIETHYL ETHER 207 -0.64 -0.45 A C5H8031153 DIETHYL ETHER 112 -0.64 -0.45 A C5H8031154 DIETHYL ETHER 46 -0.49 -0.31 A C5H8031155 CHCL3 112 -1.19 0.14 A C5H8031156 CHCL3 46 -1.32 0.02 A C5H8031157 I-BUTANOL 4 0.08 -0.39 C5H8031158 XYLENE 46 -1.90 -0.27 A C5H8031159 DIETHYL ETHER 288 0.44 0.50 A C5H8041160 I-BUTANOL 4 0.69 0.46 C5H8041161 PRIM. PENTANOLS 48 0.71 0.60 C5H8041162 OLEYL ALCOHOL 5 -0.31 0.26 C5H8041163 DIETHYL ETHER 212 -0.55 -0.37 A C5H8041164 DIETHYL ETHER 207 -0.57 -0.39 A C5H8041165 DIETHYL ETHER 194 -0.60 -0.40 A C5H8041166 DIETHYL ETHER 46 -0.47 -0.29 A C5H8041167 CHCL3 46 -1.81 -0.43 A C5H8041168 N-BUTANOL 194 0.21 -0.25 C5H8041169 I-BUTANOL 4 0.30 -0.08 C5H8041170 ETHYL ACETATE 194 -0.18 -0.24 C5H8041171 ME-I-BUT.KETONE 195 -0.45 -0.47 C5H8041172 OLEYL ALCOHOL 5 -0.96 -0.39 C5H8041173 S-PENTANOLS 195 0.16 -0.13 C5H8041174 OILS 264 -0.03 1.16 A C5H9BR1N2021175 OILS 264 -0.43 0.80 A C5H9BR1N2021176 OILS 209 0.55 1.75 A C5H9BR1021177 BENZENE 29 0.50 1,89 A C5H9BR1021178 TOLUENE 29 0.38 1.88 A C5H9BR1021179 OCTANOL 227 1.53 1.53 * C5H9CL2N3021180 DECANOL 289 1.39 C5H9CL2N3021181 CHCL3 67 -2.20 C5H9N1031182 ETHYL ACETATE 67 -1.25 -1.40 C5H9N1031183 OILS 290 -0.87 0.40 A C5H9N1031184 OCTANOL 260 0.13 0.13 C5H9N1S11185 OCTANOL 255 2.03 2.03 C5H9N1S11186 OILS 239 1.99 2.10 B C5H9N3091187 OILS 240 1.38 2.44 A C5H9N3010.1188 OILS 264 -0.20 1.00 A C5H10BR1N1011189 OILS 264 -0.62 0.63 A C5H108R1N1011190 PARAFFINS 241 -2.22 C5H10N2S1 191 OILS 258 0.30 0.69 B C5H10011192 OILS 259 1.20 1.43 B C5H10011193 OILS 258 -0.21 0.26 B C5H10011194 BENZENE 245 12 1.52 1.60 B C5H10021195 CCL4 245 1.59 1.39 B C5H10021196 CS2 245 1.30 C5H10021197 DIETHYL ETHER 3 1.51 1.44 A C5H10021198 DIETHYL ETHER 207 1.11 1.09 A C5H10021199 I-BUTANOL 4 1.50 1.60 C5H10021200 OCTANOL 186 1.21 1.21 * C5H1002

NAME

PYRIDINEPYRIDINEPYRIDINEPYRIDINEPYRIDINEPYRIDINEPYRIDINEPYRIDINEPYRIDINEPYRIDINE (PKA* 4.9012-HYDROXYPYRIOINE2- HYOROXYPYRIOINE3- HYOROXYPYRIDINE3-HYDROXYPYRIOINEPYRIDINE,l-OXIOEADENINEADENINEADENINEGUANINEISOGUANINE2-THIOADENINETHI0GUANINEZ2-AM INOPURINE-6-THIOLZ( 752 I2-AMINOPYRIDINE2- AMINOPYRIDINE3- AMINOPYRIDINE /PKA * 5.98/4- AMINOPYRIDINE /PKA = 9.17/4-AMINOPYRIDINE4-METHYLPYRIMI DINE4-HY DR0XY-2-METHYLTH10-PYRIMIDINE/2-METH10URACIL/1- METHYLURACILTHYMINECITRACONIC ACIDITACONIC ACIDITACONIC ACIDITACONIC ACIDITACONIC ACID3.5- DIMETHYL-4-NITROSOPYRAZOLE2- ETHYL-5-NITR0IMIDAZOLE4.6- DIAMINO-5-FORM AM I DO-PYRIMIDINE4.6- DIAMINO-5-THI0F0RMAM I DO-PYRIMIDINE1- PENTYNEUREA,1,3-DIACETYL3- METHIQ-4-AMIN0-6-ME-l,2,4-TRIAZINE-5-0NE2- ACETYLIMIN0-3-ME-1,3,4-THIADIAZOLE-5-SULFONAMIDE2-ACETYLIMIN0-3-ME-1,3,4-THIADIAZOLE-5-SULFONAMIDECYCLOPROPYL VINYL ETHER1- PROPENYL VINYL ETHERACETYLACETONEACETYLACETONEACETYLACETONELEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC ACID/B-ACETYLPROPIONIC ACID/LEVULINIC AC ID/B-ACETYLPROPIONIC ACID/OIMETHYLMALONIC ACIDDIMETHYLMALONIC ACIDDIMETHYLMALONIC ACIDDIMETHYLMALONIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDGLUTARIC ACIDA-BROMO-I-BUTYRYLUREAA-BROMOBUTYRLUREAA-BROMOVALERIC ACIDA-BROMOVALERIC ACIDA-BROMOVALERIC ACID1, 3-BIS(2-CHLOROETHYU-l-NITROSOUREA ( NC S 409962)1.3- BIS<2-CHLOROETHYL)-1-NITROSOUREA(409962)A-AMINOPROPIONIC AGIO, N-ACETYLA-AMINOPROPIONIC ACID, N-ACETYL0- ETHYL CARBAMATE, N-ACETYL2- AZACYCLOHEXANTHIONETHIOCYANIC ACID,BUTYL ESTER1.2.3- PENTANETRI0LTRINITRATEPENTAERYTHRITOL TRINITRATEA-BROMO-I-VALERAMIDEA-BROMOVALERAMIDEIM IDAZOLI DONE,N-ETHYL-2-THI0/N-ETHYLETHYLENETHIOUREAALLYL ETHYL ETHERCYCLOPROPYL ETHYL ETHER1- PROPENYL ETHYL ETHERACETIC ACID,PROPYL ESTERACETIC ACID,PROPYL ESTERACETIC ACID,PROPYL ESTERACETIC ACID,TRIMETHYLACETIC ACID,TRIMETHYL

**

ACETIC ACID, TRIMETHYLPROPIONIC ACID, ETHYL ESTER


NO· SOLVENT REF FOOT LOOP LOGP EMPIRICAL NAMENOTE SOLV OCT FORMULA

1201 DIETHYL ETHER 190 1.24 1.20 A C5H1002 VALERIC ACID1202 DIETHYL ETHER 46 1.17 1.15 A C5H1002 VALERIC ACID1203 DIETHYL ETHER 49 1.36 1.31 A C5H1002 VALERIC ACID1204 CHCL3 29 0.34 1.53 A C5H1002 VALERIC ACID1205 CHCL3 46 0.32 1.51 A C5H1002 VALERIC ACID1206 OILS 209 0.48 1.69 A C5H1002 VALERIC ACID12C7 OILS 220 0.41 1.57 A C5H1002 VALERIC ACID1208 BENZENE 44 -0.05 1.32 A C5H1002 VALERIC ACID1209 BENZENE 29 -0.09 1.32 A C5H1002 VALERIC ACID1210 N-BUTANOL 190 1.36 1.45 C5H1002 VALERIC ACID1211 I-BUTANOL 184 1.39 1.45 C5H1002 VALERIC ACID1212 SEC-BUTANOL 190 1.06 0.99 C5H1002 VALERIC ACID1213 XYLENE 46 -0.33 1.43 A C5H1002 VALERIC ACID1214 TOLUENE 29 -0.20 1.37 A C5H10Q2 VALERIC ACID1215 PRIM. PENTANOLS 190 1.55 1.60 C5H1002 VALERIC ACID1216 PRIM. PENTANOLS 184 1.40 1.50 C5H1002 VALERIC ACID1217 2-BUTANONE 190 1.01 1.40 C5H1002 VALERIC ACID1218 OCTANE 60 47 -1.18 C5H1002 VALERIC ACID1219 S-PENTANOLS 190 1.44 1.35 C5H1002 VALERIC ACID1220 PARAFFINS 291 12 -2.54 C5H1002 VALERIC ACID1221 DOOECANE 60 47 -1.25 C5H1002 VALERIC ACID1222 HEXADECANE 60 47 -1.31 C5H1002 VALERIC ACID1223 CHCL3 48 0.21 1.40 A C5H1002 I-VALERIC ACID1224 CHCL3 29 0.17 1.37 A C5H1002 I-VALERIC ACID1225 OILS 209 0.27 1.51 A C5H1002 I-VALERIC ACID1226 BENZENE 29 -0.23 1.19 A C5H1002 I-VALERIC ACID1227 I-BUTANOL 4 1.30 1.32 C5H1002 I-VALERIC ACID1228 I-BUTANOL 48 1.13 1.08 C5H1002 I-VALERIC ACID1229 XYLENE 48 -0.31 1.48 A C5H1002 I-VALERIC ACID1230 TOLUENE 29 -0.35 1.24 A C5H1002 I-VALERIC ACID1231 NITROBENZENE 48 0.07 0.93 C5H1002 I-VALERIC ACID1232 PRIM. PENTANOLS 48 1.13 1.13 C5H1002 I-VALERIC ACID1233 CCL4 48 -0.54 C5H1002 I-VALERIC ACID1234 O-NITROTOLUENE 48 -0.05 C5H1002 I-VALERIC ACID1235 XYLENE 46 -0.10 1.67 A C5H1002 I-VALERIC AICD1236 DIETHYL ETHER 3 -1.39 -1.10 A C5H1004 GLYCEROL MONOACETATE/MONACETIN/1237 OILS 214 12 -1.22 0.10 A C5H1004 GLYCEROL MONOACETATE/MONACETIN/1238 OILS 70 -1.18 0.14 A C5H1004 GLYCEROL MONOACETATE/MONACETIN/1239 I-BUTANOL 4 -1.72 -2.92 C5H1005 ARABINOSE1240 OCTANOL 277 14 -2.32 -2.32 C5H1005 RIBOSE1241 OCTANOL 186 2.33 2.33 C5H11F1 1-FLUOROPENT ANE1242 OCTANOL 218 0.85 0.85 C5H11N1 PIPERIDINE1243 DIETHYL ETHER 3 -0.24 0.64 8 C5H11N1 PIPERIDINE1244 DIETHYL ETHER 46 -0.18 0.69 B C5H11N1 PIPERIDINE1245 CHCL3 46 0.92 0.56 B C5H11N1 PIPERIDINE1246 BENZENE 183 -0.06 0.51 B C5H11N1 PIPERIDINE1247 I-BUTANOL 4 0.78 0.59 C5H11N1 PIPERIDINE1248 XYLENE 46 0.03 0.63 B C5H11N1 PIPERIDINE1249 CCL4 234 12 -0.82 C5H11N101 DIMETHYLPROPIONAMIDE1250 OCTANOL 218 -0.33 -0.33 C5H11N101 MORPHOLINE,4-METHYL1251 OILS 82 -1.15 0.19 A C5H11N101 VALERAMIDE1252 OILS 292 12 -0.50 0.73 A C5H11N101 VALERAMIDE1253 OLEYL ALCOHOL 82 -0.52 0.05 C5H11N101 VALERAMIDE1254 DIETHYL ETkER 3 -0.77 0.17 B C5H11N101 I-VALERAMIDE1255 OILS 2 -1.64 -0.30 A C5H11N101 I-VALERAMIOE1256 N-BUTANOL 225 -0.98 -2.02 C5H11N102 A-AM INOVAL ERIC AC ID/NORVAL INEZ1257 SEC-BUTANOL 84 19 -0.54 -1.26 C5H11N102 A-AHINOVAIERIC ACIO/NORVALINE/1258 OILS 293 0.73 1.85 A C5H11N102 0- I-BUTYLCARBAMATE1259 N-BUTANOL 225 -1.14 -2.10 C5H11N102 VALINE1260 CCL4 294 0.00 C5H11N1S2 N,N-DIETHYLDITHIOCARBAMIC ACID1261 N-BUTANOL 295 52 -0.47 -1.17 C5H12CL1N102 VALINE HYDROCHLORIDE1262 N-BUTANOL 295 52 -0.40 -1.07 C5H12CL1N102S1 METHIONINE HYDROCHLORIDE1263 OILS 2 -2.12 -0.70 A C5H12N201 N,N-DIETHYLUREA1264 DIETHYL ETHER 3 -1.72 -0.50 B C5H12N201 DIETHYLUREA,UNSYM.1265 SEC-8UTAN0L 84 19 -1.70 -2.89 C5H12N2C2 ORNITHINE1266 OCTANOL 216 1.40 1.40 C5H1201 PENTANOL1267 OILS 201 0.36 1.52 A C5H1201 PENTANOL1268 BENZENE 231 0.19 1.56 A C5H1201 PENTANOL1269 CCL4 234 12 0.36 C5H1201 PENTANOL1270 OCTANE 59 -0.19 C5H1201 PENTANOL1271 DODECANE 59 -0.31 C5H1201 PENTANOL1272 HEXADECANE 59 -0.39 C5H1201 PENTANOL1273 OCTANOL 216 1.16 1.16 C5H1201 I-PENTANOL1274 DIETHYL ETHER 3 1.28 1.24 A C5H1201 I-PENTANOL1275 OILS 173 0.26 1.43 A C5H1201 I-PENT ANOL1276 OILS 101 0.33 1.52 A C5H1201 I-PENTANOL1277 OILS 201 0.32 1.48 A C5H1201 I-PENTANOL1278 OILS 201 0.17 1.34 A C5H1201 2-PENTANOL1279 OILS 201 0.20 1.37 A C5H1201 3-PE NT ANOL1280 OCTANOL 186 1.36 1.36 C5H1201 1-PROPANOL,2,2-DIMETHYL1281 OCTANOL 80 0.89 0.89 C5H1201 2-PROPANOL,2-ETHYL/T-AMYL ALCOHOL/1282 OILS 173 -0.21 1.05 A C5H1201 2-PROPANOL,2-ETHYL/T-AMYL ALCOHOL/1283 OILS 224 0.00 1.22 A C5H1201 2-PROPANOL,2-ETHYL/T-AMYL ALCOHOL/1284 OILS 296 0. 15 1.33 A C5H1201 2-PROPANOL,2-ETHYL/T-AMYL ALCOHOL/1285 OILS 201 -0.04 1.15 A C5H1201 2-PROPANOL,2-ETHYL/T-AMYL ALCOHOL/1286 OCTANOL 218 0.84 0. 84 C5H1202 DIETHOXYMETHANE1287 DIETHYL ETHER 2 -1.26 -0. 99 A C5H1202 1,5-PENTANEOIOL1288 OILS 2 -2.21 -0. 78 A C5H1202 1,5-PENTANEDIQL1289 DIETHYL ETHER 3 -1.43 -1.14 A C5H1203 DIETHYLENE GLYCOL MONOMETHYL ETHER1290 OILS 2 -2.38 -0. 93 A C5H1203 DIETHYLENE GLYCOL MONOMETHYL ETHER1291 DIETHYL ETHER 3 -1.58 -1.27 A C5H1203 GLYCERYL-A-MONOETHYL ETHER1292 OILS 2 -2.13 -0.71 A C5H1203 GLYCERYL-A-MONOETHYL ETHER1293 I-BUTANOL 4 -0.85 -1.70 C5H1204 PENTAERYTHRITOL1294 XYLENE 46 0.44 1.05 B C5H13N1 AMYLAM INE1295 DIETHYL ETHER 3 0.30 1.13 8 C5H13N1 I-AMYLAMINE1296 OCTANOL 218 1.33 1.33 C5H13N1 METHYL BUTYL AMINE1297 DI-BUTYL ETHER 236 17 -0.14 C5H1304P1 AMYL PHOSPHATE1298 OCTANOL 297 46 -3.00 -3.00 C5H14IINI TRIMETHYL-ETHYL-AMMONIUM IODIDE1299 DIETHYL ETHER 3 12 -2.56 -1.42 B C5H14N2 PENTAMETHYL ENEDI AMINE1300 I-BUTANOL 4 0. 16 -0.28 C5H14N2 pentamethyleneoiamine

568

NO.

1301130213031304130513061307130813091310131113121313131413151316131713181319132013211322132313241325132613271328132913301331133213331334133513361337133813391340134113421343134413451346134713481349135013511352135313541355135613571358135913601361136213631364136513661367136813691370137113721373137413751376137713781379138013811382138313841365138613871388138913901391139213931394139513961397139813991400


SOLVENT REF FOOT LOGP LOGP EMPIRICAL NAMENOTE SOLV OCT FORMULA

OCTANOL 298 3.22 3.22 * C5H14SI1 SILANE, DIMETHYL-PROPYLOCTANOL 56 2.22 2.22 = C6F6 HEXAFLUOROBENZENEOCTANOL 206 27 4.17 C6H1CL4N3 4,5,6,7-TET RACHLOROBENZOTRIAZOLEHEXANE 299 0.18 C6H1CL4N3 4,5,6,7-TETRACHLOROBENZOTRIAZOLEOCTANOL .56 49 5.01 5.01 C6H1CL5C1 PENT ACHLOROPHENOLHEXANE 299 2.15 C6HICL501 PENTACHLOROPHENOLCYCLOHEXANE 300 -0.52 C6HIF501 PENTAFLUOROPHENOLHEXANE 299 -0.30 C6H1F501 PENTAFLUOROPHENOLOLEYL ALCOHOL 300 2.37 2.91 C6H1F501 PENTAFLUOROPHENOLOLEYL ALCOHOL 300 2.09 2.64 C6H2F401 TETRAFLUOROPHENOLDI-I-PR. KETONE 93 46 -1.48 C6H2K1N307 POTASSIUM PICRATEDI-I-PR. KETONE 93 46 -1.62 C6H2N3NA107 SODIUM PICRATEHEXANE 299 -1.30 C6H3CL1N402 5-CHL0R0-4-NITROBÉNZOTRIAZOLEOCTANOL 56 3.72 3. 72 C6H3CL301 2,4,5-TRICHLOROPHENQLOCTANOL 9 3.06 3.06 C6H3CL301 2,4,6-TRICHLOROPHENQLOCTANOL 56 3.69 3.69 C6H3CL301 2,4,6-TRICHLOROPHENQLCYCLOHEXANE 300 -0.15 C6H3F301 TRIFLUOROPHENOLOLEYL ALCOHOL 300 .1.98 2.53 C6H3F301 TRIFLUOROPHENOLCHCL3 47 1.20 2.31 A C6H3N301 2,4,6-TRINITROPHENOL/PICRIC ACID/OCTANOL 218 2.03 2.03 C6H3N3Q7 2,4,6-TRINITROPHENOL/PICRIC ACID/BENZENE 33 12 1.69 3.02 A C6H3N307 2,4,6-TRINITROPHENOL /PICRIC ACID/N-BUTANOL 253 36 0.96 0.82 C6H3N307 2,4,6-TRINITROPHENOL/PICRIC ACID/TOLUENE 42 0.88 2.35 A C6H3N307 2,4,6-TRINITROPHENOL/PICRIC ACID/TOLUENE 36 12 1.71 3.08 A C6H3N307 2,4,6-TRINITROPHENOL/PICRIC ACID/PRIM. PENTANOLS 182 1.85 2.01 C6H3N307 2,4,6-TRINITROPHENOL /PICRIC ACID/S-PENTANOLS 195 12 0.82 0.63 C6H3N307 2,4,6-TRINITROPHENOL/PICRIC ACID/TETRALIN 246 2.04 C6H3N307 2,4,6-TRINITROPHENOL/PICRIC ACID/BRCMQFORM 47 0.04 C6H3N307 2,4,6-TRINITROPHENOL/PICRIC ACID/OCTANOL 10 2.64 2.64 C6H4BR1N102 BENZENE,3-BROMO-l-NITROOLEYL ALCOHOL 124 2.01 2.56 C6H4BR201 2,4-DIBROMOPHENOLOCTANOL 10 2.39 2.39 C6H4CL1N102 BENZENE,4-CHLORO-l-NI TROOCTANOL 10 2.46 2.46 C6H4CL1N102 BENZENE,3-CHLORO-l-NITROOCTANOL 301 2.24 2.24 C6H4CL1N102 BENZENE,2-CHL0R0-1-NITROOCTANOL 301 2.41 2.41 C6H4CHN102 BENZENE,3-CHLORO-l-NI TROOCTANOL 301 2.41 2.41 C6H4CL1N102 BENZENE,4-CHLORO-l-NI TROOCTANOL 301 3.38 3.38 C6H4CL2 M-DICHLOROBENZENEOCTANOL 301 3.38 3.38 C6H4CL2 O-DICHLOROBENZENEOCTANOL 301 3.39 3.39 C6H4CL2 P-DICHLOROBENZENEOLEYL ALCOHOL 124 2.54 3.08 C6H4I201 2,4-DI-IODOPHENOLOCTANOL 283 73 -0.84 -0.84 C6H4N1NA103 SODIUM P-NITROPHENOXIDEOCTANOL 283 71 -1.31 -1.31 C6H4N1NA103 SODIUM P-NITROPHENOXIDE (PKA * 7.15)OCTANOL 10 1.49 1.49 C6H4N204 M-DINITROBENZENEOCTANOL 301 1.49 1.49 C6H4N204 M-OINITROBENZENEOCTANOL 301 1.58 1.58 C6H4N204 0-01 NITROBENZENEOCTANOL 10 1.46 1.46 C6H4N204 P-DINITROBENZENEOCTANOL 301 1.49 1.49 C6H4N204 P-DINITROBENZENEOCTANOL 218 1.51 1.51 C6H4N205 2,4-DINITROPHENOLOCTANOL 302 1.54 1.54 C6H4N205 2,4-DINITROPHENOLOILS 173 12 1.35 •2.38 A C6H4N205 2,4-DINITROPHENOLHEXANE 299 0.55 C6H4N205 2,4-0INITR0PHENOLOCTANOL 186 1.75 1.75 C6H4N205 2,5-DINITROPHENOLOCTANOL 218 1.75 1.75 C6H4N205 2,5-DlNlTROPHENOLOCTANOL 186 1.25 1.25 C6H4N205 2,6-DINITROPHENQLOCTANOL 218 1.18 1.18 C6H4N205 2,6-DINITR0PHEN0LOCTANOL 218 2.32 2.32 C6H4N205 3,5-DINITROPHENOLOCTANOL 218 2.36 2.36 C6H4N205 3,5-DINITROPHENOLOCTANOL 218 -0.13 -0.13 C6H4N4 ISOPROPENYLAMINE, 1,1,3-TRIGYANOOCTANOL 206 27 1.95 C6H4N402 5-NITROBENZTRIAZOL E

HEXANE 299 -2.60 C6H4N402 5-NITROBENZTRIAZOLEOCTANOL 238 0.20 0.20 C6H402 QUINONEDIETHYL ETHER 3 -0.49 0.39 B C6H402 QU INONEDIETHYL ETHER 303 -0.51 0.40 B C6H402 QU INONECYCLOHEXANE 304 -0.39 C6H402 QU INONEOILS 305 0.27 0.69 B C6H402 QU INONEOCTANOL 10 2.99 2.99 C6H5BR1 BROMOBENZENEOCTANOL 10 2.63 2.63 C6H5BR101 M-BROMOPHENOLCYCLOHEXANE 124 -0.52 C6H5BR101 M-BROMOPHENOLMETH. DECANOATE 124 2. 12 2.59 C6H5BR101 M-BROMOPHENOLOLEYL ALCOHOL 124 2.02 2.57 C6H5BR101 M-BROMOPHENOLOCTANOL 10 2.35 2.35 C6H5BR101 O-BROMOPHENOLCYCLOHEXANE 124 0.26 C6H5BR101 O-BROMOPHENOLMETH. DECANOATE 124 1.48 1.93 C6H5BR101 O-BROMOPHENOLOLEYL ALCOHOL 124 1.36 1.91 C6H5BR101 O-BROMOPHENOLOCTANOL 10 2.59 2.59 C6H5BR101 P-BROMOPHENOLCYCLOHEXANE 56 -0.09 C6H58R101 P-8R0M0PHEN0LOLEYL ALCOHOL 124 2.23 2.77 C6H5BR101 P-BROMOPHENOLOCTANOL 10 2.84 2.84 C6H5CL1 CHLOROBENZENEOCTANOL 217 07 1.91 1.91 C6H5CL1N204S1 3-NITR0-4-CHLOROBENZENESULFONAMIDECHCL3 217 07 0.03 1.21 A C6H5CL1N204S1 3-NITR0-4-CHL0R0BENZENESULFONAMIDEOCTANOL 10 2.50 2.50 C6H5CL101 M-CHLOROPHENOLOCTANOL 301 2.47 2.47 C6H5CL101 M-CHLOROPHENOLCYCLOHEXANE 124 -0.70 C6H5CL101 M-CHLOROPHENOLMETH. DECANOATE 124 1.96 2.43 C6H5CL101 M-CHLOROPHENOLOLEYL ALCOHOL 124 1.76 2.31 C6H5CL101 M-CHLOROPHENOLOCTANOL 10 2.15 2.15 C6H5CL101 O-CHLOROPHENOLOCTANOL 301 2. 19 2.19 C6H5CL101 O-CHLOROPHENOLCYCLOHEXANE 124 0.08 C6H5CL101 O-CHLOROPHENOLMETH. DECANOATE 124 1.34 1.79 C6H5CL101 O-CHLOROPHENOLOLEYL ALCOHOL 124 1.23 1.78 C6H5CL1G1 O-CHLOROPHENOLOCTANOL 10 2.39 2.39 C6H5CL101 P-CHLOROPHENOLOCTANOL 301 2.44 2.44 C6H5CL101 P-CHLOROPHENOLCYCLOHEXANE 124 -0.70 C6H5CL101 P-CHLOROPHENOLCYCLOHEXANE 56 -0.26 C6H5CL1G1 P-CHLOROPHENOLMETH. DECANOATE 124 2.18 2.65 C6H5CL101 P-CHLOROPHENOLOLEYL ALCOHOL 124 2.02 2.57 C6H5CL101 P-CHLOROPHENOLOCTANOL 268 2.78 2.78 C6H5CL2N1 2,3-DICHLORO ANILIN E

OCTANOL 268 2.69 2.69 C6H5CL2N1 3,4-01CHLOROANILIN E

OCTANOL 217 07 1.44 1.44 C6H5CL2N102S1 3,4-DI CHLOROBENZENESULFONAMIDECHCL3 217 07 0. 52 1.64 A C6H5CL2N102S1 3,4-DI CHLOROBENZENESULFONAMIDEOCTANOL 10 2.27 2.27 C6H5F1 FLUOROBENZENE



1401 OCTANOL 10 1.93 1.93 * C6H5F101 M-FLUOROPHENOL1402 CYCLOHEXANE 124 -1.00 C6H5F101 M-FLUOROPHENOL1403 CYCLOHEXANE 300 -0.70 C6H5F101 M-FLUOROPHENOL1404 METH. DECANOATE 124 1.56 2.02 C6H5F101 M-FLUOROPHENOL1405 OLEYL ALCOHOL 124 1.43 1.98 C6H5F101 M-FLUOROPHENOL1406 OLEYL ALCOHOL 300 1.73 2.28 C6H5F101 M-FLUOROPHENOL14C7 OCTANOL 10 1.71 l. 71 = C6H5F101 O-FLUOROPHENOL1408 CYCLOHEXANE 124 -0.70 C6H5F101 O-FLUOROPHENOL14C9 CYCLOHEXANE 300 -0.15 C6H5F101 O-FLUOROPHENOL1410 METH. DECANOATE 124 1.00 1.41 C6H5F101 O-FLUOROPHENOL1411 OLEYL ALCOHOL 124 0.90 1.46 C6H5F101 O-FLUOROPHENOL1412 OLEYL ALCOHOL 300 1.39 1.95 C6H5F101 O-FLUOROPHENOL1413 OCTANOL 10 1.77 1.77 C6H5F101 P-FLUOROPHENOL1414 CYCLOHEXANE 300 -1.00 C6H5F101 P-FLUOROPHENOL1415 OLEYL ALCOHOL 124 1.49 2.04 C6H5F101 P-FLUOROPHENOL1416 OLEYL ALCOHOL 300 1.48 2,03 C6H5F101 P-FLUOROPHENOL1417 OCTANOL 56 3.25 3.25 C6H5II IODOBENZENE1418 OCTANOL 10 2.93 2.93 C6H5I101 M-IOOOPHENOL1419 CYCLOHEXANE 124 -0.10 C6H5I101 M- IOOOPHENOL1420 METH. DECANOATE 124 2.41 2.89 C6H5I101 M- IOOOPHENOL1421 OLEYL ALCOHOL 124 2.23 2. 77 C6H5I101 M- IODOPHENQL14 22 OCTANOL 10 2.65 2.65 C6H5I101 0- IOOOPHENOL1423 OLEYL ALCOHOL 124 1.79 2.34 C6H5I101 0-IOOOPHENOL1424 OCTANOL 10 2.91 2.91 C6H5I101 P- IOOOPHENOL1425 CYCLOHEXANE 124 0.00 C6H5I101 P- IOOOPHENOL1426 CYCLOHEXANE 56 0.21' C6H5I101 P- IOOOPHENOL1427 OLEYL ALCOHOL 124 2.59 3,13 C6H5I101 P-IODOPHENQL1428 OCTANOL 56 26 -1.61 -1.61 C6H5I101 I0D0XY8ENZENE1429 DIETHYL ETHER 306 -1.82 -1.46 A C6H5IL03S1 P-10DOBENZENESULFONIC ACID1430 ETHYL ACETATE 306 -0.96 -1.08 C6H5I103S1 P- IODO 8ENZ EN ESUL FONIC ACID1431 CLCH2CH2CL 306 -2.52 C6H5I103S1 P- IODO BENZEN ESUL FON IC ACID1432 OCTANOL 56 2.01 2.01 C6H5N101 NITR0S08ENZENE1433 OCTANOL 65 1.99 1.99 C6H5N101 NITROSOBENZENE1434 DIETHYL ETHER 112 12 -2.05 -0.97 B C6H5N102 2-CARB0XYPYRI DINE/PICOLINIC1435 CHCL3 112 12 -1.64 -=0.27 A C6H5N102 2-CARB0XYPYRI0INE/PIC0LINIC1436 DIETHYL ETHER 112 50 -0.99 0.03 B C6H5N102 3-CAR80XYPYRIOINE/NICOTINIC1437 CHCL3 112 12 -2.05 -0.65 A C6H5N102 3-CARBOXYPYRIDINE/NICQTINIC1438 OCTANOL 10 1.85 1.85 C6H5N102 NITROBENZENE1439 OCTANOL 301 1.88 1.88 C6H5N102 NITROBENZENE1440 CYCLOHEXANE 141 1.46 C6H5N102S1 2-(B-NITROVINYL) THIOPHENE1441 OCTANOL 10 2.00 2,00 C6H5N103 M-NITROPHENOL1442 OCTANOL 301 2.00 2.00 C6H5N103 M-NITROPHENOL1443 DIETHYL ETHER 3 2.20 2.05 A C6H5N103 M-NITROPHENOL1444 DIETHYL ETHER 112 2.18 2.02 A C6H5N103 M-NITROPHENOL1445 CYCLOHEXANE 248 -1.52 C6H5N103 M-NITROPHENOL1446 CHCL3 307 0.41 1.59 A C6H5N103 M-NITROPHENOL1447 BENZENE 248 0.38 1.77 A C6H5N103 M-NITROPHENOL1448 I-BUTANOL 4 1.79 2.01 C6H5N103 M-NITROPHENOL1449 CL CH2CH2CL 248 0.93 C6H5N103 M-NITROPHENOL1450 OCTANOL 10 1.79 1.79 C6H5N103 O-NITROPHENOL1451 OCTANOL 301 1.73 1.73 C6H5N103 O-NITROPHENOL1452 DIETHYL ETHER 3 2.18 2.03 A C6H5N103 O-NITROPHENOL1453 CYCLOHEXANE 308 1.49 C6H5N103 O-NITROPHENOL1454 CHCL3 307 2.54 1.97 B C6H5N103 O-NITROPHENOL1455 BENZENE 308 2.33 2.16 B C6H5N103 O-NITROPHENOL1456 I-BUTANOL 4 1.60 1.75 C6H5N103 O-NITROPHENOL1457 XYLENE 308 2.30 C6H5N103 O-NITROPHENOL1458 TOLUENE 308 2.28 3.58 A C6H5N103 O-NITROPHENOL1459 CCL4 308 2.07 C6H5N103 O-NITROPHENOL1460 CS2 308 2.17 C6H5N103 O-NITROPHENOL1461 OCTANOL 10 1.91 1.91 C6H5NL03 P-NITROPHENOL1462 OCTANOL 301 1.91 1.91 C6H5N103 P-NITROPHENOL1463 DIETHYL ETHER 3 2.04 1.90 A C6H5N103 P-NITROPHENOL1464 DIETHYL ETHER 112 2.01 1.89 A C6H5N103 P-NITROPHENOL1465 CYCLOHEXANE 308 -1.93 C6H5N103 P-NITROPHENOL1466 CYCLOHEXANE 248 -1,79 C6H5N103 P-NITROPHENOL1467 CHCL3 307 0.08 1.29 A C6H5N103 P-NITROPHENOL1468 CHCL3 308 0.27 1.46 A C6H5N103 P-NITROPHENOL1469 BENZENE 308 0.15 1.56 A C6H5N103 P-NITROPHENOL1470 BENZENE 248 0.07 1.48 A C6H5N103 P-NITROPHENOL1471 I-BUTANOL 4 1.76 1.97 C6H5N103 P-NITROPHENOL1472 CCL4 308 -0.99 C6H5NL03 P-NITROPHENOL1473 CCL4 234 -1.06 C6H5N103 P-NITROPHENOL1474 CLCH2CH2CL 248 0.79 C6H5N103 P-NITROPHENOL1475 HEXANE 308 -2.22 C6H5N103 P-NITROPHENOL1476 CS2 308 -1.04 C6H5N103 P-NITROPHENOL1477 CYCLOHEXANE 141 1.01 C6H5N103 2- I B-NITROVINYL) FURAN1478 DIETHYL ETHER 112 12 -1.08 -0.82 A C6H5N103 PICOLINIC ACIDfN-OXIDE1479 CHCL3 112 0.03 1.25 A C6H5N103 PI COLINIC ACIDiN-OXIDE1480 OCTANOL 186 1.34 1.34 C6H5N3 BENZOTRIAZOLE1481 DIETHYL ETHER 112 0.58 1.38 B C6H5N3 BENZOTRIAZOLE1482 CHCL3 112 -0.05 0.53 N C6H5N3 BENZOTRIAZOLE1483 OCTANOL 10 2.13 2.13 C6H6 BENZENE1484 OCTANOL 309 1.56 1.56 C6H6 BENZENE1485 OCTANOL 301 2.15 2.15 C6H6 BENZENE1486 OILS 173 2.22 2.28 B C6H6 BENZENE1487 N-HEPTANE 310 2.26 C6H6 BENZENE1488 BENZENE 311 6 0.10 C6H6B1BR102 PHENYLBORONIC ACI0,4-BR0M01489 BENZENE 311 6 -0.09 C6H6BICL102 PHENYLBORONIC ACID,4-CHL0R01490 BENZENE 311 6 -0.51 C6H6B1F1Q2 PHENYLBORONIC AC ID,4-FLU0R01491 BENZENE 311 6 -1.09 C6H6B1N104 PHENYLBORONIC ACIDt3-NITR01492 BENZENE 311 6 -0.82 C6H6B1N104 PHENYLBORONIC ACIDf2-NITR01493 OCTANOL 312 2.10 2.10 C6H6BR1N1 M-BROMOANILINE1494 BENZENE 313 2.20 2.07 B C6H6BRIN1 M-BROMOANILINE1495 OCTANOL 312 2.29 2.29 C6H6BR1N1 O-BROMOANILINE1496 OCTANOL 312 2.26 2.26 C6H6BR1Nl P-BROMOANILINE1497 BENZENE 313 2.06 1.98 B C6H66R1NI P-BROMOANILINE1498 BENZENE 72 2.12 2.09 B C6H66R1N1 P-BROMOANILINE1499 OCTANOL 217 07 1.36 1.36 C6H6BR1N102S1 P- BR0M08ENZENESULF0NAMIDE1500 CHCL3 217 07 0.39 0.92 N C6H68R1N102S1 P-BROMOBENZENESULFONAM IDE



1501 OCTANOL 10 1.88 1.88 = C6H6CL1N1 M-CHLOROANILINE15C2 OCTANOL 301 1.90 1.90 C6H6CL1N1 M-CHLOROANILINE1503 CYCLOHEXANE 314 0.89 C6H6CL1N1 M-CHLOROANILINE15C4 BENZENE 313 1.93 1.88 B C6H6CL1N1 M-CHLOROANILINE1505 BENZENE 315 1.94 1.91 B C6H6CL1N1 M-CHLOROANILINE1506 CCL4 314 1.37 C6H6CL1N1 M-CHLOROANILINE15C7 N-HEPTANE 314 0.71 C6H6CL1N1 M-CHLOROANILINE1508 HEXADECANE 314 0.64 C6H6CL1N1 M-CHLOROANILINE15C9 OCTANOL 268 1.90 1.90 C6H6CL1N1 O-CHLOROANILINE1510 OCTANOL 301 1.92 1.92 C6H6CL1N1 O-CHLOROANILINE1511 CYCLOHEXANE 314 1.25 C6H6CL1N1 O-CHLOROANILINE1512 BENZENE 314 2.13 2.02 B C6H6CL1N1 O-CHLOROANILINE1513 BENZENE 315 2.08 1.99 B C6H6CL1N1 O-CHLOROANILINE1514 CCL4 314 1.73 C6H6CL1N1 O-CHLOROANILINE1515 N-HEPTANE 314 1.12 C6H6CL1N1 O-CHLOROANILINE1516 HEXANE 314 1.11 C6H6CL1N1 O-CHLOROANILINE1517 OCTANE 314 1.03 C6H6CL1N1 0-CHLOROANILINE1518 HEXADECANE 314 1.07 C6H6CLIN1 O-CHLOROANILINE1519 DECANE 314 1.12 C6H6CL1N1 O-CHLOROANILINE1520 OCTANOL 301 1.83 1.83 C6H6CL1N1 P-CHLOROANILINE1521 CYCLOHEXANE 314 0.69 C6H6CL1N1 P-CHLOROANILIN E1522 BENZENE 314 1.82 1.81 B C6H6CL1N1 P-CHLOROANILINE1523 BENZENE 313 1.81 1.80 B C6H6CL1N1 P-CHLOROANILINE1524 BENZENE 72 1.91 1.87 B C6H6CL1N1 P-CHLOROANILIN E1525 BENZENE 315 1.80 1.80 B C6H6CL1N1 P-CHLOROANILINE1526 CCL4 314 1.31 C6H6CL1NI P-CHLOROANILIN E1527 DI-PENTYL ETHER 315 0.64 C6H6CL1N1 P-CHLOROANILINE1528 N-HEPTANE 75 0.63 C6H6CL1N1 P-CHLOROANILINE1529 N-HEPTANE 314 0.57 C6H6CL1N1 P-CHLOROANILIN E1530 N-HEPTANE 315 0.64 C6H6CL1N1 P-CHLOROANILINE1531 PARAFFINS 316 0.50 C6H6CL1N1 P-CHLOROANILINE1532 HEXADECANE 314 0.56 C6H6CL1N1 P-CHLOROANILINE1533 OCTANOL 217 07 1.29 1.29 C6H6CL1N102S1 M-CHLOROBENZENESULFONAMIDE1534 CHCL3 217 07 0.26 0.89 N C6H6CL1N102S1 M-CHLOROBENZENESULFONAMIDE1535 OCTANOL 217 07 0.74 0.74 C6H6CL1N102S1 O-CHLOROBENZENESULFONAMIDE1536 CHCL3 217 07 0.46 0.96 N C6H6CL1N1G2S1 O-CHLOROBENZENESULFONAMIDE1537 OCTANOL 217 07 0.84 0.84 C6H6CL1N102S1 P-CHLOROBENZENESULFONAMIDE1538 CHCL3 217 07 0.14 0.69 N C6H6CL1N102S1 P-CHLOROBENZENESULFONAMIDE1539 HEXANE 317 3.24 C6H6CL6 1,2,3,4,5,6-HEXACHLOROCYCLOHEXANE /LINDANE/1540 OCTANOL 312 1.30 1.30 C6H6F1N1 M-FLUOROANILINE1541 OCTANOL 10 1.30 1.30 C6H6F1N1 M-FLUOROANILINE1542 OCTANOL 312 1.26 1.26 C6H6F1N1 O-FLUOROANILINE1543 OCTANOL 10 1.15 1.15 C6H6F1N1 P-FLUOROANILINE1544 OCTANOL 312 2.98 2.98 C6H6I1N1 M-IODOANILINE1545 OCTANOL 312 12 3.34 3.34 C6H6I1N1 0- IODOANILINE1546 OCTANOL 312 12 3.34 3.34 C6H6I1N1 P- IODOANILINE1547 DIETHYL ETHER 112 -1.72 -0.61 B C6H6N201 NI COT INAMIDE/3-CARBAMYLPYRIDINE/1548 CHCL3 112 -1.37 -1.40 B C6H6N201 NIC0TINAMI0E/3-CARBAMYLPYRI0INE/1549 CHCL3 318 -1.22 -1.27 8 C6H6N201 I-NICOTINAMIDE1550 OCTANOL 10 1.37 1.37 C6H6N202 M-NITROANILINE1551 OCTANOL 301 1.37 1.37 C6H6N202 M-NITROANILINE1552 DIETHYL ETHER 112 1.71 1.61 A C6H6N202 M-NITROANILINE1553 CYCLOHEXANE 319 -0.42 C6H6N202 M-NITROANILINE1554 CYCLOHEXANE 314 -0.42 C6H6N202 M-NITROANILINE1555 CHCL3 112 1.61 1.13 8 C6H6N202 M-NITROANILINE1556 CHCL3 2 54 1.59 1.12 B C6H6N202 M-NITROANILINE1557 BENZENE 319 1. 31 1.46 B C6H6N202 M-NITROANILINE1558 BENZENE 314 1.30 1.45 B C6H6N202 M-NITROANILINE1559 BENZENE 72 1.36 1.49 B C6H6N202 M-NITROANILINE1560 TOLUENE 319 1.19 1.49 8 C6H6N202 M-NITROANILINE1561 CCL4 319 0.45 1.39 N C6H6N202 M-NITROANILINE1562 CCL4 314 0.43 C6H6N202 M-NITROANILINE1563 N-HEPTANE 319 -0.57 C6H6N202 M-NITROANILINE1564 N-HEPTANE 2 54 -0.62 C6H6N202 M-NITROANILINE1565 N-HEPTANE 314 -0.56 C6H6N202 M-NITROANILINE1566 OCTANE 314 -0.61 C6H6N202 M-NITROANILINE1567 CS2 319 0.52 C6H6N202 M-NITROANILINE1568 OCTANOL 312 1.44 1.44 C6H6N202 O-NITROANILINE1569 OCTANOL 186 1.83 1.83 C6H6N202 O-NITROANILINE1570 OCTANOL 301 1.79 1.79 C6H6N202 O-NITROANILINE1571 DIETHYL ETHER 112 50 1.95 1.83 A C6H6N202 O-NITROANILINE1572 CYCLOHEXANE 319 0.36 C6H6N202 O-NITROANILINE1573 CYCLOHEXANE 314 -0.70 C6H6N202 O-NITROANILINE1574 CHCL3 112 2.13 1.60 B C6H6N202 O-NITROANILINE1575 BENZENE 319 1.78 1.79 B C6H6N202 O-NITROANILINE1576 BENZENE 72 1.81 1.81 B C6H6N202 O-NITROANILINE1577 TOLUENE 319 1.64 1.84 B C6H6N202 O-NITROANILINE1578 CCL4 319 1.08 2.25 N C6H6N202 O-NITROANILINE1579 CCL4 314 1.08 C6H6N202 O-NITROANILINE1580 N-HEPTANE 319 0.25 C6H6N202 O-NITROANILINE1581 N-HEPTANE 315 0.25 C6H6N202 O-NITROANILINE1582 HEXANE 319 0.21 C6H6N202 O-NITROANILINE1583 OLEYL ALCOHOL 82 1.15 1.71 C6H6N202 O-NITROANILINE1584 CS2 319 1.14 C6H6N202 O-NITROANILINE1585 OCTANOL 10 1.39 1.39 C6H6N202 P-NITROANILINE1586 DIETHYL ETHER 112 1.48 1.41 A C6H6N202 P-NITROANILINE1587 CYCLOHEXANE 319 -1.00 C6H6N202 P-NITROANILINE1588 CYCLOHEXANE 314 -1.00 C6H6N202 P-NITROANILINE1589 CHCL3 112 1.23 0.78 B C6H6N202 P-NITROANILINE1590 CHCL3 254 1.30 0.89 B C6H6N202 P-NITROANILINE1591 BENZENE 319 0.92 1.19 B C6H6N202 P-NITROANILINE1592 BENZENE 314 0.93 1.19 B C6H6N202 P-NITROANILINE1593 BENZENE 72 0.95 1.21 B C6H6N202 P-NITROANILINE1594 TOLUENE 319 0.78 1.19 B C6H6N202 P-NITROANILINE1595 CCL4 319 -0.13 0.61 N C6H6N202 P-NITROANILINE1596 CCL4 314 -0.14 C6H6N202 P-NITROANILINE1597 N-HEPTANE 319 -1.14 C6H6N202 P-NITROANILINE1598 N-HEPTANE 254 -0.89 C6H6N202 P-NITROANILINE1599 N-HEPTANE 314 -1.13 C6H6N202 P-NITROANILINE1600 OCTANE 314 -1.25 C6H6N202 P-NITROANILINE

Partition Coefficients and Their Uses Chemical Reviews, 1971, Vol, 71, No. 6 571


1601 CS2 319 0.05 C6H6N202 P-NITROANILINE1602 CS2 314 0.05 C6H6N202 P-NITR0ANIL1NE1603 DIETHYL ETFER 320 1.80 1.70 A C6H6N202 N-NITROSOPHENYLHYDROXYL AMINE1604 CHCL3 321 2.15 2.64 N C6H6N202 N-NITROSOPHENYLHYDROXYL AMINE1605 ETHYL ACETATE 321 2.45 2.58 C6H6N202 N-NITROSOPHENYLHYDROXYL AMINE1606 CCL4 320 3.36 C6H6N202 N-NITROSOPHENYLHYDROXYL AMINE16C7 N-BUTYL ACETATE 320 2.23 2.06 C6H6N202 N-NITROSOPHENYLHYOROXYLAMINE1608 OCTANOL 217 07 0.55 0.55 C6H6N204S1 M-NITROBENZENESULFONAMIDE1609 CHCL3 217 07 -0.36 0.85 A C6H6N204S1 M-NITROBENZENESULFONAMIDE1610 OCTANOL 217 07 0.34 0.34 C6H6N204S1 O-NITROBENZENESULFONAMIDE1611 CHCL3 217 07 0.14 0.69 N C6H6N204S1 O-NITROBENZENESULFONAMIDE1612 OCTANOL 217 07 0.64 0.64 C6H6N204S1 P-NITROBENZENESULFONAMIDE1613 CHCL3 217 07 -0.60 0.65 A C6H6N204S1 P-NITROBENZENESULFONAMIDE1614 DIETHYL ETHER 112 12 -0.05 0.07 A C6H6N2S1 PYRIDINE,4-THIOCARBAMYL/I-NICOTINTHIOAMIDE/1615 CHCL3 112 -0.41 -0.58 B C6H6N2S1 PYRIDINE,4-THIOCARBAMYL/I-NICOTINTHIOAMI DE/1616 CHCL3 322 -0.33 -0.39 B C6H6N4S1 METHYLTHIOPURINE1617 OCTANOL 10 1.46 1.46 C6H601 PHENOL1618 OCTANOL 301 1.48 1.48 C6H601 PHENOL1619 DIETHYL ETHER 3 1.64 1.55 A C6H601 PHENOL1620 DIETHYL ETHER 323

. 1.58 1.50 A C6H601 PHENOL1621 CYCLOHEXANE 124 -1.00 C6H601 PHENOL1622 CYCLOHEXANE 132 -0.72 C6H601 PHENOL1623 CYCLOHEXANE 324 45 -0.93 C6H601 PHENOL1624 CYCLOHEXANE 325 -0.77 C6H601 PHENOL1625 CYCLOHEXANE 56 -0.81 C6H601 PHENOL1626 CYCLOHEXANE 300 -1.00 C6H601 PHENOL1627 CHCL3 243 0.00 1,22 A C6H601 PHENOL1628 CHCL3 324 45 0.34 1.54 A C6H601 PHENOL1629 CHCL3 326 0.37 1.55 A C6H601 PHENOL1630 CHCL3 254 0.36 1.49 A C6H601 PHENOL1631 OILS 324 0.81 1.93 A C6H601 PHENOL1632 OILS 173 0.78 1.96 A C6H601 PHENOL1633 OILS 224 0.60 1.76 A C6H601 PHENOL1634 OILS 327 0.75 1.87 A C6H601 PHENOL1635 BENZENE 35 0.36 1.76 A C6H601 PHENOL1636 BENZENE 324 45 0.34 1.70 A C6H601 PHENOL1637 BENZENE 328 0.41 1.77 A C6H601 PHENOL1638 BENZENE 329 0.40 1.76 A C6H601 PHENOL1639 BENZENE 330 0.37 1.73 A C6H601 PHENOL1640 BENZENE 219 0.32 1.69 A C6H601 PHENOL1641 BENZENE 248 0.42 1.81 A C6H601 PHENOL1642 XYLENE 324 45 0.13 1.93 A C6H601 PHENOL1643 XYLENE 42 0.18 1.97 A C6H601 PHENOL1644 TOLUENE 324 45 0.22 1.77 A C6H601 PHENOL1645 TOLUENE 328 0.32 i. 86 A C6H601 PHENOL1646 TOLUENE 42 0.23 1.75 A C6H601 PHENOL1647 NITROBENZENE 324 45 0.95 1.66 C6H601 PHENOL1648 NITROBENZENE 328 0.87 1.60 C6H601 PHENOL1649 PRIM. PENTANOLS 182 1.21 1. 14 C6H601 PHENOL1650 PRIM. PENTANOLS 324 1.50 1.55 C6H601 PHENOL1651 N-BUTYL ACETATE 331 l. 58 1.58 C6H601 PHENOL1652 CCL4 324 45 -0.42 1.55 A C6H601 PHENOL1653 CCL4 328 -0.50 1.40 A C6H601 PHENOL1654 CCL4 329 -0.36 1.55 A C6H601 PHENOL1655 METH. DECANOATE 124 1.21 1.65 C6H601 PHENOL16 56 DI-I-PR. ETHER 331 1.12 C6H601 PHENOL1657 N-HEPTANE 310 -0.92 C6H601 PHENOL1658 N-HEPTANE 2 54 -0.82 C6H601 PHENOL1659 HEXANE 324 45 -0. 96 C6H601 PHENOL1660 HEXANOL 331 1.46 C6H601 PHENOL1661 OLEYL ALCOHOL 124 1.23 1.78 C6H601 PHENOL1662 OLEYL ALCOHOL 300 1.19 1.75 C6H601 PHENOL1663 CS2 248 -0.26 C6H601 PHENOL1664 PARAFFINS 327 -0.85 C6H601 PHENOL1665 BROMOFORM 7 0. 18 C6H601 PHENOL1666 OCTANOL 10 0.80 0.80 C6H602 M-DIHYDROXYBEN ZENE/RESORCINOL/1667 OCTANOL 301 0.77 0.77 C6H602 M-DIHYDROXYBENZENE/RESORCINOL/1668 DIETHYL ETHER 3 0.62 0.67 A C6H602 M-DIHYDROXY BEN £EN E /RESORCINOL/1669 DIETHYL ETHER 248 0.67 0.70 A C6H602 M-DIHYDROXYBENZENE/RESORCINOL/1670 BENZENE 248 12 -2.11 C6H602 M-DIHYDROXYBENZENE/RESORCINOL/1671 N-BUTYL ACETATE 331 0.32 0.57 C6H602 M-DIHYDROXY BENZENE /RESORCINOL/1672 CLCH2CH2CL 248 -1.50 C6H602 M-DIHYDROXYBENZENE/RESORClNOL/1673 OCTANOL 56 0.88 0.88 C6H602 0-DIHYDR0XY8ENZENE/CATECH0L/1674 OCTANOL 301 1.01 1.01 C6H602 O-DIHYDROXY BENZENE/CATECHOL/1675 DIETHYL ETHER 3 1.04 1.03 A C6H602 O-OIHYDROXYBENZENE/CATECHOL/1676 DIETHYL ETHER 332 0.86 0.87 A C6H602 0-DIHY DROXY BENZENE /CATECHOL/1677 DIETHYL ETHER 323 0.89 0.90 A C6H602 0-DIHYDROXYBENZENE/CATECHOL/1678 BENZENE 248 12 -1.19 0.21 A C6H602 0-DIHYDROXYBENZENE/CATECHOL/1679 CL CH2CH2CL 248 -0.63 C6H602 O-DIHYDROXY BENZENE/CATECHOL/1680 OI-BUTYL ETHER 332 0.11 C6H602 O-DIHYDROXYBENZENE /CATECHOL/1681 DI-I-PR. ETHER 332 0.62 1.27 C6H602 O-OIHYDROXYBENZENE /CATECHOL/1682 OCTANOL 302 0.59 0.59 C6H602 P-OIHYDROXYBENZENE/HYDROQUINONE/1683 OCTANOL 301 0.50 0.50 C6H602 P-DIHYDROXYBENZENE/HYDROQUINONE/1664 DIETHYL ETHER 3 0.46 0.51 A C6H602 P-DIHYDROXYBENZENE /HYDROQUINONE/1685 DIETHYL ETHER 333 0. 36 0.44 A C6H602 P-OIHYDROXY BENZENE/HYDRÜQUINONE/1666 DIETHYL ETHER 334 0.37 0.45 A C6H602 P-DIHYDROXYBENZENE /HYDROQUINONE/1687 DIETHYL ETHER 248 0. 38 0.44 A C6H602 P-DIHYDROXYBENZ ENE/HYDROQUINONE/1688 OILS 305 -0.83 -0.48 A C6H602 P-OIHYDROXYBENZENE /HYDROQUINONE/1689 BENZENE 248 12 -2. 16 C6H602 P-DIHYDROXYBENZ ENE/HYDROQUINONE/1690 CLCH2CH2CL 248 -1.61 C6H602 P-DIHYDROXYBENZENE/HYDROQUINONE/1691 DI-I-PR, ETHER 335 -0.13 0.39 C6H602 P-OIHYDROXYBENZ ENE/HYDROQUINONE/1692 CHCL3 336 -0.22 0.40 N C6H603 2-FURALDEHYDE,HYDROXYMETHYL1693 BENZENE 336 12 -0. 24 1.04 A C6H603 2-FURALDEHYDE,HYDROXYMETHYL1694 ETHYL ACETATE 336 0. 13 0.12 C6H603 2-FURALDEHYDE,5-HYDROXYMETHYL1695 DIETHYL ETHER 3 0.23 0. 32 A C6H603 1,2,3-TRIHYDROXYBENZENE/PYROGALLOL/1696 DIETHYL ETHER 248 0.09 0.19 A C6H603 1,2,3-TRIHYDROXYBENZENE/PYROGALLOL/1697 DIETHYL ETHER 3 -0.35 -0.19 A C6H603 1,3,5-TRIHYDROXYBENZENE/PHLOROGLUCINOL/1698 DIETHYL ETHER 248 -0.35 -0.19 A C6H603 1,3,5-TRIHYDR0XYBENZENE/PHL0R0GLÜCINOL/1699 DIETHYL ETHER 3 -2.70 -2.25 A C6H603S1 BENZENESULFONIC ACID1700 DIETHYL ETHER 3 -0.30 -0.15 A C6H606 ACGNITIC ACID



1701 DIETHYL ETHER 207 -0.62 -0.43 A C6H606 ACONITIC ACID1702 I-BUTANOL 4 0.49 0.18 C6H606 ACONITIC ACID1703 ME-l-BUT.KETONE 195 -0.26 -0.24 C6H606 ACONITIC ACID1704 OCTANOL 235 2.52 2.52 C6H6S1 THIOPHENOL1705 OCTANOL 255 1.58 1.58 C6H7B102 PHENYLBORONIC ACID1706 BENZENE 311 6 -0.80 C6H7B102 PHENYLBORONIC AC 101707 BENZENE 311 6 -2.92 C6H7B103 PHENYLBORONIC ACID,4-HYDROXY1708 BENZENE 311 6 -2.78 C6H7B103 PHENYLBORONIC AC ID,3-HYDROXY1709 BENZENE 311 6 -2.65 C6H7B2N106 PHENYL,1,4-DIB0R0NIC ACID,,2-NITRO1710 OCTANOL 10 0.90 0.90 C6H7N1 AN ILINE1711 OCTANOL 301 0.98 0.98 C6H7N1 ANILINE1712 DIETHYL ETHER 329 0.85 0.87 A C6H7N1 ANILINE1713 CYCLOHEXANE 337 0.02 C6H7N1 ANILINE1714 CHCL3 254 1.42 0.98 B C6H7N1 ANILINE1715 CHCL3 338 1.23 0.82 8 C6H7N1 ANILINE1716 BENZENE 338 12 -0.05 C6H7N1 ANILINE1717 BENZENE 72 1.00 1.24 B C6H7N1 ANILINE1718 XYLENE 46 .0.18 0.75 6 C6H7N1 ANILINE1719 TOLUENE 339 0.89 1.30 B C6H7N1 ANILINE1720 CCL4 329 0.25 1.11 N C6H7N1 ANILINE1721 CLCH2CH2CL 248 1.45 C6H7N1 ANILINE1722 N-HEPTANE 310 -0.03 C6H7N1 ANILINE1723 N-HEPTANE 2 54 0.04 C6H7N1 ANILINE1724 N-HEPTANE 338 44 -0.26 C6H7N1 ANILINE1725 N-HEPTANE 340 0.04 C6H7N1 ANILINE1726 PARAFFINS 316 -0.12 C6H7N1 ANILINE1727 CHCL3 280 1.79 1.06 8 C6H7N1 2-METHYL PYRIDINE/2-PI COL INEZ1728 CHCL3 280 1.89 C6H7N1 3-METHYL PYRIDINEZ3-PICOLINE/1729 CHCL3 280 1.88 C6H7N1 4-METHYL PYRIDINEZ4-PICOLINE/1730 OCTANOL 276 1.20 1.20 C6H7N1 3-METHYLPYRIDINE ZPKA = 5.68/1731 OCTANOL 276 1.22 1.22 C6H7N1 4-METHYLPYRIDINE ZPKA - 6.02/1732 OCTANOL 10 0.17 0.17 C6H7N101 M-AMINOPHENOL1733 OCTANOL 301 0.15 0.15 C6H7N101 M-AMINOPHENOL1734 DIETHYL ETHER 248 0.11 0.22 A C6H7N101 M-AMINOPHENOL1735 CYCLOHEXANE 314 -3.24 C6H7N101 M-AMINOPHENOL1736 BENZENE 314 -1.36 0.04 A C6H7N101 M-AMINOPHENOL1737 BENZENE 248 -1.32 0.08 A C6H7N101 M-AMINOPHENOL1738 CCL4 314 -2.39 -0.19 A C6H7N101 M-AMINOPHENOL1739 CLCH2CH2CL 248 -0.58 C6H7N101 M-AMINOPHENOL1740 N-HEPTANE 314 -3.37 C6H7N101 M-AMINOPHENOL1741 HEXADECANE 314 -3.37 C6H7N101 M-AMINOPHENOL1742 OCTANOL 56 0.62 0.62 C6H7N101 O-AMINOPHENOL1743 OCTANOL 301 0.52 0.52 C6H7N101 O-AMINOPHENOL1744 CYCLOHEXANE 314 -2.37 C6H7N101 O-AMINOPHENOL1745 BENZENE 314 -0. 84 0.55 A C6H7N101 O-AMINOPHENOL1746 CCL4 314 -1.75 0.37 A C6H7N101 O-AMINOPHENOL1747 N-HEPTANE 314 -2. 51 C6H7N101 O-AMINOPHENOL1748 OCTANOL 301 0.04 $ C6H7N101 P-AMINOPHENOL1749 CYCLOHEXANE 314 -3.44 C6H7N101 P-AMINOPHENOL1750 BENZENE 314 -1.65 -0.24 A C6H7N101 P-AMINOPHENOL1751 CCL4 314 -2.64 -0.39 A C6H7N101 P-AMINOPHENOL1752 N-HEPTANE 314 -3.55 C6H7N101 P-AMINOPHENOL1753 OCTANOL 217 07 0.31 0.31 C6H7N102S1 BENZENESULFONAMIOE17 54 OCTANOL 10 0.31 0.31 C6H7N102S1 BENZENESULFONAMIOE1755 DIETHYL ETHER 113 0.30 0.38 A C6H7N102S1 BENZENESULFONAMIOE1756 CHCL3 113 -0.24 0.34 N C6H7N102S1 BENZENESULFONAMIOE1757 CHCL3 217 07 -0. 24 0.35 N C6H7N102S1 BENZENESULFONAMIOE1758 01 ETHYL ETHER 113 16 0.82 0.83 A C6H7N103S1 N-HYOROXYBENZENESULFONAMIOE1759 CHCL3 113 16 -0.82 -0.16 N C6H7N103S1 N-HYDROXYBENZENESULFONAM IDE1760 OCTANOL 276 -0.50 -0.50 C6H7N301 4-CARBAMYL AMINOPYRIDINE1761 CHCL3 322 -1.05 -0.95 B C6H7N5 6-METHYLAMINOPURINE1762 CHCL3 322 -0.95 -0.89 B C6H7N5S1 2-AMIN0-6-METHYLTHI0PURINE1763 OCTANOL 276 1.39 1.39 C6H701 2-METH0XYPYRI0INE ZPKA * 3.28/1764 BENZENE 311 6 -2.32 C6H8B1N102 PHENYLBORONIC ACID,3-AMINO1765 BENZENE 311 6 -2.61 C6H8B204 PHENYL, 1,4-OIBORONIC ACID1766 OCTANOL 276 1.02 1.02 C6H8N1 2-AM INO-5-M ETHYL PYRIDINE ZPKA * 7.22/1767 OCTANOL 2 76 0.62 0.62 C6H8N2 4,6-DIM ETHYLPYRIMI DINE1768 CYCLOHEXANE 314 -2.44 C6H8N2 M-PHENYLENEOIAMINE1769 BENZENE 71 -0.79 0.00 B C6H8N2 M-PHENYLENEOIAMINE1770 BENZENE 314 -0.77 0.02 C6H8N2 M-PHENYLENEOIAMINE1771 BENZENE 72 -0.75 0.03 B C6H8N2 M-PHENYLENEOIAMINE1772 BENZENE 248 -0.75 0.03 B C6H8N2 M-PHENYLENEDIAMINE1773 CCL4 314 -2.49 C6H8N2 M-PHENYLENEDIAMINE1774 N-HEPTANE 314 -2.60 C6H8N2 M-PHENYLENEDIAMINE1775 OCTANOL 301 0.15 0.15 C6H8N2 O-PHENYLENEDIAMINE1776 DIETHYL ETHER 248 -0.06 0.08 A C6H8N2 O-PHENYLENEDIAMINE1777 CYCLOHEXANE 314 -1.65 C6H8N2 O-PHENYLENEDIAMINE1778 CYCLOHEXANE 248 43 -1.31 C6H8N2 O-PHENYLENEDIAMINE1779 BENZENE 71 -0.28 0.35 B C6H8N2 O-PHENYLENEDIAMINE1780 BENZENE 314 -0.26 0.37 B C6H8N2 O-PHENYLENEDIAMINE1781 BENZENE 72 -0.26 0.37 B C6H8N2 0-PHENYLENEDIAMINE1782 BENZENE 248 -0.26 0.37 B C6H8N2 O-PHENYLENEDIAMINE1783 CCL4 314 -0.81 C6H8N2 O-PHENYLENEDIAMINE1784 CL CH2CH2CL . 248 0.44 C6H8N2 O-PHENYLENEDIAMINE1785 N-HEPTANE 314 -1.79 C6H8N2 O-PHENYLENEDIAMINE1786 CYCLOHEXANE 314 -2.81 C6H8N2 P-PHENYLENEDIAMINE1787 BENZENE 71 -1.17 -0.26 B C6H8N2 P-PHENYLENEDIAMINE1788 BENZENE 314 -1.17 -0.26 8 C6H8N2 P-PHENYLENEDIAMINE1789 CCL4 314 -1.78 C6H8N2 P-PHENYLENEDIAMINE1790 N-HEPTANE 314 -3.00 C6H8N2 P-PHENYLENEDIAMINE1791 OCTANOL 283 1.25 1.25 C6H8N2 PHENYLHYDRAZINE1792 OCTANOL 341 60 -0.10 -0.10 C6H8N2 3-PYRIOYLMETHYL AMINE1793 OCTANOL 217 32 -0.83 -0.83 C6H8N202S1 SULFAN IL AM IDE1794 OCTANOL 186 -0.72 -0.72 C6H8N202S1 SULFANILAMIDE1755 DIETHYL ETHER 342 -0.72 -0.52 A C6H8N202S1 SULFANILAMIDE1796 DIETHYL ETHER 113 -0.85 -0.63 A C6H8N202Sl SULFANILAMIDE1757 CHCL3 343 2 -1.40 -0.70 N C6H8N202S1 SULFANILAMIDE1798 CHCL3 113 -1.63 -0.92 N C6H8N202SI SULFANILAMIDE1799 CHCL3 344 44 -1.85 -1.07 N C6H8N202S1 SULFANILAMIDE1800 CHCL3 2 54 -1.52 -0.79 N C6H8N202S1 SULFANILAMIDE


NO· SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOLV OCT FORMULA

1801 CHCL3 217 32 -1.69 -0.97 N C6H8N202S11802 BENZENE 343 2 -2.05 -0.64 A C6H8N202S11803 I-BUTANOL 130 12 -0. 96 -1.85 C6H8N202S11804 I-PENT · ACETATE 343 2 -0.44 -0.67 C6H8N202S11805 CCL4 343 2 -2.52 -0.29 A C6H8N202S11806 OILS 345 -1.18 0. 16 A C6H8N20318C7 OILS 240 1.61 1.94 B C6H8N2081808 OILS 240 2.69 2.94 B C6H8N60181809 OCTANOL 346 0. 58 0.58 C6H8011810 OILS 347 0.49 1.70 A C6H8021811 ME-I-BUT.KETONE 195 1.10 0.96 C6H8021812 S-PENTANOLS 195 -0.30 -0.65 C6H8061813 DIETHYL ETHER 3 -1.22 -0.95 A C6H8061814 DIETHYL ETHER 207 -1.30 -1.03 A C6H8061815 ME-I-BUT.KETONE 195 -1.00 -0.93 C6H8061816 OLEYL ALCOHOL 5 -1.52 -0.94 C6H8061817 I-BUTANOL 4 0.01 -0.49 C6H8061818 OCTANOL 5 -1.72 -1.72 C6H8071819 DIETHYL ETHER 3 -2.06 -1.69 A C6H8071820 DIETHYL ETHER 207 -2.18 -1.80 A C6H8071821 DIETHYL ETHER 213 -2.19 -1.79 A C6H8071822 I-BUTANOL 4 -0.53 -1.25 C6H8071823 I-BUTANOL 184 -0.62 -1.38 C6H8071824 PRIM. PENTANOLS 48 -0.76 -1.27 C6H8071825 CYCLOHEXANONE 194 -0.67 -1.47 C6H8071826 2-8UTAN0NE 194 -0.48 -1.63 C6H8071827 ME-I-BUT.KETONE 195 -1.62 -1.51 C6H8071828 S-PENTANOLS 195 -1.16 -1.63 C6H8071829 OCTANOL 348 -0.70 -0.70 C6H9N1021830 OILS 284 0.19 0.95 B C6H9N3011831 SEC-BUTANOL 84 19 -1.68 -2.86 C6H9N3021832 OCTANE 256 -1.26 C6H9N3021833 OCTANOL 56 2.45 2.45 C6H101834 CHCL3 265 -0.94 -0.28 N C6H10N2021835 OCTANOL 206 3.75 3.75 C6H10N206S31836 OCTANOL 134 1.22 1.22 C6H10N401S11837 OCTANOL 134 0.46 0.46 C6H10N401S11838 OCTANOL 349 -0.24 -0.24 C6H10N6011839 OCTANOL 65 0.81 0.81 C6H10011840 OILS 258 0.30 0.69 B C6H10011841 OCTANOL 255 1.02 1.02 C6H10011842 50ÍETHER+50IDMF 125 0.40 1.80 C6H10011843 CCL4 3 50 1.42 1.24 B C6H10011844 CHCL3 285 1.75 2.81 A C6HL0021845 DIETHYL ETHER 2 -0.35 -0.19 A C6H10021846 OILS 2 -1.09 0.17 A C6H10021847 OILS 173 0.04 1.23 A C6H10031848 OCTANOL 255 -0.13 -0.13 C6H10031849 OCTANOL 5 0.08 0.08 C6H10041850 DIETHYL ETHER 192 -0.29 -0.14 A C6H10041851 DIETHYL ETHER 351 -0.29 -0. 14 A C6H10041852 DIETHYL ETHER 194 -0.24 -0.09 A C6H10041853 N-BUTANOL 194 0.44 0.09 C6H10041854 I-BUTANOL 4 0.55 0.27 C6H10041855 ETHYL ACETATE 194 0.08 0.05 C6H10041856 CYCLOHEXANONE 194 0.49 C6H10041857 2-BUTANONE 194 0.30 -0.06 C6H10041858 ME-I-BUT.KETONE 194 -0.08 -0.82 C6H10041859 ME-l-BUT.KETONE 195 -0.11 -0.16 C6H10041860 S-PENTANOLS 195 0.48 0.24 C6H10Q41861 DIETHYL ETHER 3 0.30 0.38 A C6H10041862 I-BUTANOL 4 0.43 0.10 C6H10041863 OILS 352 0.30 1.46 A C6H1lBR1N2021864 OILS 264 0.28 1.44 A C6H11BR1N2021865 OILS 264 0.12 1.30 A C6H11BR1N2021866 OILS 296 0.15 1.37 A C6H11BR1N2021867 OILS 352 -0.36 0.87 A C6H118R1N2021868 OILS 264 -0.19 1.01 A C6H11BR1N2021869 OILS 352 -0.45 0.78 A C6H11BR1N2021870 OILS 352 -0.54 0.70 A C6H11BR1N2021871 OILS 352 -0.07 1.13 A C6H118R1N2021872 OILS 352 0.23 1.39 A C6H11BR1N2021873 OILS 352 -0.04 1.16 A C6H118R1N2021874 OILS 264 -0.11 1.09 A C6H11CL1N2021875 OILS 264 0.02 1.21 A C6H11I1N2021876 I-OCTANOL 353 -2.60 C6H11K1021877 OCTANOL 260 -0.19 -0.19 C6H11N1011878 OCTANOL 80 1.09 1.09 C6H11NL021879 CYCLOHEXANE 354 -0.10 C6H11N1021880 CHCL3 67 -1.60 C6H11N1031881 ETHYL ACETATE 67 -0.84 -0.96 C6H11N1031882 OCTANOL 260 0.75 0.75 C6H11N1S11883 OCTANOL 56 -2.17 -2. 17 C6H11NA1021884 I-OCTANOL 353 -2.59 C6H11NA1021885 OILS 296 0.42 1.57 A C6H12BR1N1011886 OCTANOL 227 0.29 0.29 C6H12BR2041887 OCTANOL 227 0.24 0.24 C6H12BR2041888 OCTANOL 216 0.04 0.04 C6H12N2011889 OILS 264 -0.31 0..91 A C6H12N2021890 OILS 264 -0.16 1.04 A C6H12N202 891 OILS 2 -3.68 -2.13 A C6H12N41892 DIETHYL ETHER 2 -3.58 -2.34 B C6H12N41893 I-BUTANOL 4 -1.17 -2.15 C6H12N41894 OCTANOL 186 1.23 1.23 C6H12011895 OCTANOL 2 55 1.38 1.38 C6H12011896 OCTANOL 218 1.88 1.88 C6H12021897 OCTANOL 218 1.92 1.92 C6H12021898 DIETHYL ETHER 190 1.88 1.76 A C6H12021899 DIETHYL ETHER 3 1.97 1.84 A C6H12021900 DIETHYL ETHER 49 1.95 1.84 A C6H1202

NAME

SULFANILAMIDESULFANILAMIDESULFANILAMIDESULFANILAMIDESULFANILAMIDEBARBITURIC AC 10,DIMETHYLISOSORBIDE DINITRATEMANNITOL HEXANITRATE1- HEXYN-5-0NESORBIC ACIDSORBIC ACIDPROPANE TRICARBOXYLIC ACIDPROPANE TRICARBOXYLIC ACIDPROPANE TRICARBOXYLIC ACIDPROPANE TRICARBOXYLIC ACIDPROPANE TRICARBOXYLIC ACIDPR0PANETRICAR80XYLIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDCITRIC ACIDN-FORMYLCYCLOBUTANECARBOXAMIDE1.3.5- TRIM ETHYL-4-NITROSOP YRAZOLEHISTIDINE2- I-PR0PYL-5-NITR0IMIDAZOLE1.5- HEXAQIENECYCLOH EXANEDIONE DIOXIMEIMIDAZOLE,2,4,5-TRIMETHYLSULFONYL3- MERCAPT0-4-AMIN0-6-I-PR-1,2»4—TRI AZINE-5-0NE3-METHl0-4-AMIN0-6-ETHYL-I,2,4-TRIAZINE-5-0NEIM IDAZ0LE-4-CARB0XAMIDE,5-(3»3-DIME-1-TRIAZENO)(453881CYCLOHEXANONEDIALLYL ETHER1-HEXEN-5-0NE3- METHYL-l-PENTYN-3-OL/MEPARFYNOL/1- PROPYL I DENE-ACETONE/MESITYL OXIDE/2.4- HEXANEDIONE/PROPIONYLACETONE/2.5- HEXANEOIONE/ACETONYLACETONE/2.5- HEXANEDIONE/AC ETONYLACETONE/ETHYLACETOACETATE4- KETOVALERIC ACID,METHYL ESTERADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDADIPIC ACIDETHYLENE GLYCOL DIACETATEETHYLENE GLYCOL DIACETATEA-BROMO-A-METHYLBUTYRYLUREAA-BROMO-A-METHYLBUTYRYLUREAA-BROMO-I-VALERYLUREAA-BROMO-I-VALERYLUREA/BROMISOVALUM/A-BROMOVALERYLUREAA-BROMOVALERYLUREAB-BROMOVALERYLUREAG-BROMOVALERYLUREAA-ETHYL-B-BROMOPROPIONYLUREAA-METHYL-B-8R0M0BUTRYL UREAA-METHYL-G-BROMOBUTYRYLUREAA-CHLORO-I-VAL ERYLUREAA-IODO-I-VALERYLUREAPOTASSIUM HEXANOATE2- AZACYCLOHEPTANONE0- (1-ETHYL-ALLYLICARBAMATENITROCYCLOHEXANEA-AMINOBUTYRIC ACID,N-ACETYL(DL1A- AM INOBUTYR IC ACI D, N- ACETYL (OU2-AZACYCLOHEPTANTHIONEHEXANOIC ACID, SODIUM SALTSODIUM HEXANOATE2-BROM0-2-ETHYLBUTVRAM IDEIt6-DIBROMO-l,6-DIDEOXYGALACTITOL (10480011.6- 01BRGHO-1,6-DIOEOXYMANNITOL(941001t-(2-HYDR0XYETHYL)-2-METHYLI MIDAZOLINEVALERYLUREA1- VALERYLUREAHEXAMETHYLENE TETRAMINEHEXAMETHYLENETETRAMINEHEXAMETHYLENETETRAMINECYCLOHEXANOL2- HEXANONEHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACID

574 Chemical Reviews, 1971, Vo!. 71, No. 6 A. Leo, C. Hansch, and D. Elkins

NO.

190119021903190419C 5190619C71908190919101911191219131914191519161917191819191920192119221923192419251926192719281929193019311932193319341935193619371938193919401941194219431944194519461947194819491950195119521953195419551956195719581959196019611962196319641965196619671968196919701971197219731974197519761977197819791980198119821983198419851986198719 8819 8919901991199219931994199519961997199819992000

SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOL V OCT FORMULA

CHCL3 29 1.05 2.19 A C6H1202CHCL3 46 0.85 1.99 A C6H1202OILS 209 0.83 2.01 A C6HL202BENZENE 44 0.67 2.06 A C6H1202BENZENE 29 0.63 2.02 A C6H1202N-BUTANOL 190 1.86 2.12 C6H1202I-BUTANOL 4 1. 87 2.12 C6H1202I-BUTANOL 184 1.89 2.15 C6H1202SEC-BUTANOL 190 1.39 1.46 C6H1202XYLENE 46 0. 34 2.06 A C6H1202TOLUENE 29 0.56 2.07 A C6H1202TOLUENE 7 26 1.03 2.48 A C&H1202PRIM. PENTANOLS 190 2.04 2.24 C6H12022-BUTANONE 190 1.36 2.13 C6H1202OCTANE 60 47 -0.52 C6H1202OLEYL ALCOHOL 5 1.65 2.20 C6H1202S-PENTANOLS 190 1.94 1.93 C6H1202DODECANE 60 47 -0.72 C6H1202HEXADECANE 60 47 -0.85 C6H1202IODOMETHANE 7 26 0.81 C6H1202DECALIN 7 26 -0.23 C6H1202CHCL3 29 0.90 2.03 A C6H1202OILS 220 0.90 2.02 A C6H1202BENZENE 29 0.57 1.96 A C6H1202XYLENE 46 0.18 1.89 A C6H1202DIETHYL ETHER 2 0.95 0.95 A C6H1203OILS 2 0.28 0.70 B C6H1203OILS 173 0.28 0.59 B C6H1203OILS 296 0.45 0.70 B C6H1203I-BUTANOL 4 -1.24 -2.24 C6H1205I-BUTANOL 4 -1.77 -3.00 C6H12Q6I-BLTANOL 4 -1.96 -3.29 C6H1206I-BUTANOL 4 11 -1.47 -2.57 C6H1207OCTANOL 216 46 -1.93 -1.93 C6H13CL1N201XYLENE 46 0.33 0.94 B C6H13N1CCL4 234 12 -0.45 C6H13N101N-BUTANOL 225 -0.51 -1.22 C6H13N102OCTANOL 56 -1.71 -1.71 C6H13N102DIETHYL ETHER 3 -4.92 -3.46 B C6H13N102N-BUTANOL 225 -0.74 -1.55 C6H13N102I-BUTANOL 4 -1.21 -2.21 C6H13N102OCTANOL 181 10 -0.15 -0.15 C6H1309P1N-BUTANOL 181 10 -1.52 C6H1309P1PRIM. PENTANOLS 181 10 -0.70 C6H1309P1HEXANOL 181 18 -0.82 C6H1309P1OCTANOL 181 10 -1.00 C6H1309P1PRIM. PENTANOLS 181 10 -1.00 C6H1309 PIOCTANOL 181 10 -0.10 C6H1309P1N-BUTANOL 181 10 -1.05 C6H1309P1PRIM. PENTANOLS 181 10 -1.00 C6H1309P1HEXANOL 181 18 -0.40 C6H1309 PIOCTANOL 181 10 -0.10 -0. 10 C6H1309P1N-BUTANOL 181 10 -0.30 C6H1309P1PRIM. PENTANOLS 181 10 -1.40 C6H1309P1HEXANOL 181 18 -1.00 C6H1309P1OCTANOL 181 10 0.38 0.38 C6H1309P1N-BUTANOL 181 10 -1.00 C6H1309P1PRIM. PENTANOLS 181 10 -0.05 C6H1309P1HEXANOL 181 18 0.26 C6H1309 PIN-BUTANOL 295 52 -0.13 -0.69 C6H14CL1N102N-BUTANOL 295 52 -0.08 -0.62 C6H14CL1N102OILS 271 0.93 1.20 B C6H14F103P1CCL4 228 1.57 1.47 B C6H14F103P1CCL4 271 1,58 1.38 B C6H14F103P1OILS 271 1.18 1.33 B C6H14F103P1CCL4 271 1.78 3.20 N C6H14F103P1SEC-BUTANOL 84 19 -1.66 -2.82 C6H14N202SEC-BUTANOL 84 19 -1.49 -2.59 C6H14N402OCTANOL 186 2.03 2.03 C6H1401OCTANOL 56 2.03 2.03 C6H1401OILS 201 0.88 1.99 A C6H1401OCTANE 59 0.28 C6H1401DODECANE 59 0.22 C6H1401HEXADECANE 59 0.11 C6H1401OCTANOL 218 2.03 2.03 C6H1401OILS 173 0.18 0.51 8 C6H1402OILS 224 0.90 1.17 B C6H1402DIETHYL ETHER 3 -0.92 -0.69 A C6H1402OILS 2 -2.17 -0.74 A C6H1402OILS 2 -1.62 -0.24 A C6H1402DIETHYL ETHER 3 -0.29 -0. 14 A C6H1402DIETHYL ETHER 2 -1.19 -0.93 A C6H1403-OILS 2 -2.22 -0.79 A C6H1403DIETHYL ETHER 2 -1.45 -1.17 A C6H1403OILS 2 -2.70 -1.23 A C6H1403DIETHYL ETHER 2 -2.51 -2.09 A C6H1403DIETHYL ETHER 3 -2.51 -2.08 A C6H1404I-BUTANOL 4 -0.58 -1.32 C6H1404I-BUTANOL 4 -1.85 -3.10 C6H1406N-BUTANOL 181 10 0.00 C6H14012P2PRIM. PENTANOLS 181 10 0.23 C6H14012P2HEXANOL 181 18 -0.15 C6H14012P2XYLENE 46 1.17 1.84 B C6H15N1OCTANOL 218 1.70 1.70 C6H15N1OCTANOL 218 1.73 1.73 C6H15N1DIETHYL ETHER 3 0.95 1.69 B C6H15N1BENZENE 205 1.05 1.28 B C6H15N1I-BUTANOL 4 1.62 1.77 C6H15N1XYLENE 46 1.24 1.87 B C6H15N1TOLUENE 68 1.16 1.47 B C6H15N1

NAME

HEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDHEXANOIC ACIDI-HEXANOIC ACID ,

I-HEXANOIC ACIDI-HEXANOIC ACIDI-HEXANOIC ACIDPARALDEHYDEPARALDEHYDEPARALDEHYDEPARALDEHYDERHAMNOSEFRUCTOSEGLUCOSEGLUCONIC ACID1-(2-HYDROXYETHYL)-2-METHYLIMIDAZOLINE HCLN-METHYLPIPERIOINEDIETHYLACETAMIDEA-AMINOCAPROIC ACIDLEUCINELEUCINELEUCINELEUCINEFRUCTOSE-6-PHOSPHATEFRUCT0SE-6-PH0SPHATEFRUCT0SE-6-PH0SPHATEFRUCTOSE-6-PHOSPHATEGLUCOSE-1-PHOSPHATEGLUCOSE-1-PHOSPHATEGLUCOS E-6-PHOSPHATEGLUCOSE-6-PH0SPHATEGLUCOSE-6-PH0SPHATEGLUCOSE-6-PHOSPHATESORBOSE-1-PHOSPHATESORBOS E-1-PHOSPHAT E

SORBOS E-l-PHOSPHAT ESORBOSE-1-PHOSPHATES0RB0SE-6-PH0SPHAT E

SORBOSE-6-PH0SPHATES0RB0SE-6-PH0SPHATESORBOSE-6-PH0SPHATELEUCINE HYDROCHLORIDEI-LEUCINE HYDROCHLORIDEDI-I-PROPYLFLUOROPHOSPHATEDI-I-PROPYLFLUOROPHOSPHATEDI-I-PROPYLFLUOROPHOSPHATEOI-N-PROPYLFLUOROPHOSPHATEDI-N-PROPYL FLUOROPHOSPHATELYSINEARGININEBUTYL-ETHYL ETHERHEXANOLHEXANOLHEXANOLHEXANOLHEXANOLPROPYL ETHEROI ETHYLACETALDIETHYLACETAL1.6- HEXANEDIOL1.6- HEXANEDIOLMETHYLPENT ANEOIOL2, 4-PENTANEOIOL,2-METHYLDIETHYLENE GLYCOL MONOETHYL ETHERDIETHYLENE GLYCOL,MONOETHYL ETHERDIPROPYLENE GLYCOLDIPROPYLENE GLYCOLHEXANETRIOLTRIETHYLENE GLYCOLTRIETHYLENE GLYCOLMANNITOLHEXOSE-DIPHOSPHATEHEXOSE-DIPHOSPHATEHEXOSE-DIPHOSPHATEDI-I-PROPYLAMINEDIMETHYLBUTYLAMINEDIPROPYLAMINEDIPROPYLAMINEDIPROPYLAMINEDIPROPYLAMINEDIPROPYLAMINEDIPROPYLAMINE



2001 I-6UTANOL 4 2.02 2.34 C6H15N1 HEXYLAMINE20C2 XYLENE 46 0.89 1.52 B C6H15N1 HEXYLAMINE2003 OCTANOL 218 1.44 1.44 C6H15N1 TRIETHYLAMINE2004 BENZENE 355 1.13 1.30 B C6H15N1 TRIETHYLAMINE2005 I-BUTANOL 4 1.32 1.47 C6H15N1 TRIETHYLAMINE2006 XYLENE 46 1.11 1.77 B C6H15N1 TRIETHYLAMINE20C7 TOLUENE 68 l.QO 1.37 B C6H15N1 TRIETHYLAMINE2008 TOLUENE 66 0.76 1.20 8 C6H15N1 TRIETHYLAMINE2009 TOLUENE 355 0.92 1.32 B C6H15N1 TRIETHYLAMINE2010 PRIM. PENTANOLS 182 1.42 1.42 C6H15N1 TRIETHYLAMINE2011 DIETHYL ETHER 3 -0.46 0.46 B C6H15N101 DIETHYLETHANOLAMINE2012 I-BUTANOL 4 0.58 0.31 C6H15N101 DIETHYLETHANOLAMINE2013 OCTANOL 5 -0.82 -0.82 C6H15N102 DI-I-PROPANOLAMINE2014 DIETHYL ETHER 3 -2.23 -1.10 B C6H15N102 DI-I-PROPANOLAMINE2015 I-BUTANOL 4 -0.15 -0.72 C6H15N102 DI-I-PROPANOLAMINE2016 DIETHYL ETHER 3 -2.96 -1.75 B C6H15N103 TRIETHANOLAMINE2017 I-BUTANOL 4 -0.58 -1.32 C6H15N103 TRIETHANOLAMINE2018 CCL4 135 1.90 1.67 B C6H1502P1S2 PHOSPHOROOITHIOTIC AC 10,DI-I-PROPYL2019 PRIM. PENTANOLS 236 17 0.73 0.62 C6H1504P1 PHOSPHATE,OI-N-PROPYL2020 OCTANOL 56 0.30 0.30 C6H16N2 ETHYLENEDIAMINE, N,N,N1,N'-TETRAMETHYL2021 OCTANOL 298 3.57 3.57 C6H16SI1 SILANE, BUTYL-DIMETHYL2022 OCTANOL 298 3.84 3.84 C6H16SI1 SILANE, PROPYL-TRIMETHYL2023 OCTANOL 56 0.28 0.28 C6H18N301P1 HEXAMETHYL PHOSPHORIC TRIAMIDE2024 I-BUTANOL 4 -0.82 -1.66 C6H18N4 TRIETHYLENETETRAMINE2025 OCTANOL 206 4.53 4.53 C7H1CL5N2 BENZIMIDAZOLE,2,4,5,6,7-PENTACHLORO*2026 OCTANOL 206 27 3.50 3.50 C7H2CL2F3N3 4-PYRIDINE IMIDAZOLE,2-TRIFL0R0ME-6,7-DICL2027 HEXANE 299 0.49 C7H3BR2N101 4-HYDROXY-3,5-DIBROMOBENZONITRILE2028 OCTANOL 206 27 2.69 2.69 C7H3CL1F3N3 4-PYRIDINE IMIDAZOLE,2-TRIFLU0R0ME-6-CL2029 hexane 299 -0.14 C7H3CL2N101 4-HYDR0XY-3,5-DICHLQROBENZONITRILE2030 hexane 299 1.08 C7H3I2N101 4-HYDROXY-3,5-DIIODOBENZONITRILE2031 DIETHYL ETHER 46 0.27 0.36 A C7H3N308 2,4,6-TRINITROBENZOIC ACID2032 OILS 173 2.61 3.56 A C7H4BR1N1 BROMOBENZONITRILE2033 OCTANOL 206 27 1.23 1.23 C7H4F3N3 4-PYRI0INE IMIDAZOLE,2-TRIFLUOROMETHYL2034 OCTANOL 206 27 0.94 0.94 C7H4F3N3 5-PYRfI DINE IM IDAZOLE, 2-TRI FLUOROMETHYL2035 OCTANOL 10 1.17 1.17 C7H4N202 BENZENE,3-CYANO-l-NITRO2036 OCTANOL 10 1.19 1.19 C7H4N202 BENZENE,4-CYAN0-1-NITR02037 DIETHYL ETHER 46 1.18 1.16 A C7H4N206 2,4-DINITROBEN ZOIC ACID2038 CHCL3 46 -0.88 0.42 A C7H4N206 2,4-01NITROBENZOIC ACID2039 XYLENE 46 -0.92 0.79 A C7H4N206 2,4-01NITROBENZOIC ACID2040 CHCL3 149 0.18 1.38 A C7H4N206 3,5-DINITROBENZOIC ACID2041 CHCL3 46 0.07 1.28 A C7H4N206 3,5-0INITR0BENZ0IC ACID2042 CHCL3 356 -0.20 1.04 A C7H4N206 3,5-0INITR0BENZ0IC ACID2043 XYLENE 46 0.09 1.90 A C7H4N206 3,5-DINITROBENZOIC ACID2044 ME-I-BUT.KETONE 149 2.48 2.22 C7H4N206 3,5-DINITROBEN ZOIC ACID2045 OCTANOL 276 1.60 1.60 C7H4N404 5,7-DINITROBENZPYRAZOLE ZPKA = 1.20/2046 OCTANOL 10 2. 87 2.87 C7H5BR102 M-BROMOBENZOIC ACID2047 CHCL3 29 2.04 3.07 A C7H5BR102 M-8ROMOBENZOIC ACID2048 CHCL3 29 0.91 2.05 A C7H5BR102 0-BROMOBENZOIC ACID2049 OCTANOL 10 2.86 2.86 C7H5BR102 P-BR0M08ENZ0IC ACID2050 OCTANOL 218 2.46 2.46 C7H5CL1N201 BENZOXAZOLE,2-AMINO-5-CHLORO/ZOXAZOLAMINE/2051 OCTANOL 10 2.68 2.68 C7H5CL102 M-CHLO ROBENZOIC ACID2052 CHCL3 29 12 1.92 3.05 A C7H5CL102 M-CHLOROBEN ZOIC ACID2053 TOLUENE 29 1.12 2.56 A C7H5CL102 M-CHLOROBENZOIC ACID2054 OCTANOL 65 1.98 1.98 C7H5CL102 O-CHLOROBENZOIC ACID2055 DIETHYL ETHER 46 2. 14 2.00 A C7H5CL102 O-CHLOROBENZOIC ACID2056 CYCLOHEXANE 357 -0.34 C7H5CL102 O-CHLOROBENZOIC ACID20 57 CHCL3 29 0.90 2.03 A C7H5CL102 O-CHLOROBENZOIC ACID2058 XYLENE 46 0.01 1.80 A C7H5CL102 O-CHLOROBENZOIC ACID2059 TOLUENE 29 0.27 1.81 A C7H5CL102 O-CHLOROBENZOIC ACID2060 OCTANOL 10 2.65 2.65 C7H5CL102 P-CHLOROBENZOIC ACID2061 CHCL3 29 1.72 2.78 A C7H5CL102 P-CHLOROBENZOIC ACID2062 TOLUENE 29 1.26 2.68 A C7H5CL102 P-CHLOROBENZOIC AGIO2063 OCTANOL 235 2.92 2.92 C7H5CL3 A,A,A-TRICHLOROTOLUENE2064 OCTANOL 10 2. 15 2.15 C7H5F102 M-FLUOROBENZOIC ACID2065 OCTANOL 10 2.07 2.07 C7H5F102 P-FLUOROBENZOIC ACID2066 OCTANOL 56 2.79 2.79 C7H5F3 BENZENE, TRIFLUOROMETHYL2067 OCTANOL 217 07 1.73 1.73 C7H5F3N204S1 3-TRICHL0R0METHYL-4-NITROBENZENESULFONAMIDE2068 CHCL3 217 07 0.19 1.44 A C7H5F3N204S1 3-TRICHL0R0METHYL-4-NITROBENZENESULFONAMIDE2069 OCTANOL 56 3.17 3.17 C7H5F301 BENZENE, TRIFLÚOROMETHOXY2070 OCTANOL 10 2.95 2.95 C7H5F301 M-TRIFLUOROMETHYLPHENOL2071 OCTANOL 261 2.80 2.80 C7H5F301 O-TRIF LUOROMETHYLPHENOL2072 OCTANOL 56 2.71 2.71 C7H5F302SI SULFONE,PHENYL-TRIFLUOROMETHYL2073 OCTANOL 56 3.79 3.79 C7H5F3S1 BENZENE, TRIFIUOROMETHYLTHIO2074 OCTANOL 10 3.13 3.13 C7H5I102 M- IQOOBENZOIC ACID2075 OCTANOL 65 2.40 2.40 C7H5I102 0-IOOOBENZOIC ACID2076 DIETHYL ETHER 46 3.11 2.85 A C7H5I102 0- IODO BENZOIC ACID2077 CHCL3 46 1.09 2.21 A C7H5I102 0-IODO BENZOIC ACID2078 xylene 46 0.49 2.32 A C7H5I102 0- IODO BENZOIC ACID2079 OCTANOL 10 3.02 3.02 C7H5I102 P-IODOBENZOIC ACID20 80 OCTANOL 10 1.56 1.56 C7H5N1 BENZONITRIL E2081 CYCLOHEXANE 358 1.06 C7H5N1 BENZONITRILE2082 OCTANOL 309 1.59 1.59 C7H5N101 BENZOXAZOLE2083 OCTANOL 10 1.70 1.70 C7H5N101 M-CYANOPHENOL2084 OCTANOL 10 1.60 1.60 C7H5N101 P-CYANOPHENOL2085 01 ETHYL ETHER 112 1.79 1.68 A C7H5N101S1 BENZOXAZOLTHION2086 OCTANOL 65 0.91 0.91 C7H5N103S1 SACCHARIN2087 DIETHYL ETHER 359 16 0.64 0.67 A C7H5N103S1 SACCHARIN2088 DIETHYL ETHER 113 16 0.60 0.64 A C7H5N103SI SACCHARIN2089 CHCL3 113 16 -0.06 1.17 A C7H5N103S1 SACCHARIN2090 I-PENT. ACETATE 359 12 1.51 1.39 C7H5N103S1 SACCHARIN2091 OCTANOL 10 1.83 1.83 = C7H5N104 M-NITROBENZOIC ACID2092 DIETHYL ETHER 46 1.97 1.85 A C7H5N104 M-NITROBENZOIC ACID2093 CHCL3 29 0.48 1.66 A C7H5N104 M-NITROBENZOIC ACID2094 CHCL3 254 0.41 1.55 A C7H5N104 M-NITROBENZOIC ACID2095 BENZENE 356 0.21 1.58 A C7H5N104 M-NITROBENZOIC ACID2096 XYLENE 46 0.02 1.83 A C7H5N104 M-NITROBENZOIC ACID2097 TOLUENE 29 0.09 1.66 A C7H5N104 M-NITROBENZOIC ACID2098 N-HEPTANE 254 -1.22 C7H5N104 M-NITROBENZOIC ACID2099 DIETHYL ETHER 46 1.59 1.52 A C7H5NL04 O-NITROBENZOIC ACID2100 CYCLOHEXANE 357 -0.88 C7H5N104 O-NITROBENZOIC ACID



2101 CHCL3 29 0.03 1.25 A C7H5N104 O-NITROBENZOIC ACID2102 CHCL3 46 -0.19 1.04 A C7H5N104 O-NITROBENZOIC ACID2103 BENZENE 307 -0.30 1.12 A C7H5N104 O-NITROBENZOIC ACID2104 BENZENE 356 -0.21 1.16 A C7H5N104 O-NITROBENZOIC ACID21C 5 XYLENE 46 -0.35 1.31 A C7H5N104 O-NITROBENZOIC ACID2106 TOLUENE 29 -0.32 1.30 A C7H5N104 O-NITROBENZOIC ACID21C7 OCTANOL 10 1.89 1.89 C7H5N104 P-NITROBENZOIC ACID2108 CHCL3 29 0.86 2.00 A C7H5N1Q4 P-NITROBENZOIC ACID2109 BENZENE 307 0.31 1.67 A C7H5N104 P-NITROBENZOIC ACID2110 XYLENE 46 0.07 1.85 A C7H5N104 P-NITROBENZOIC ACID2111 TOLUENE 29 0.51 2.03 A C7H5N104 P-NITROBENZOIC ACID2112 OCTANOL 186 2.01 2.01 C7H5N1S1 BENZOTHIAZOLE2113 OCTANOL 309 2.03 2.03 C7H5N1S1 8ENZ0THIAZ0LE2114 OCTANOL 218 3.28 3.28 C7H5N1S1 PHENYL ISOTHIOCYANATE2115 OCTANOL 238 3.22 3.22 C7H5N1S1 PHENYL ISOTHIOCYANATE2116 OCTANOL 206 1.64 1.64 C7H5N302 BENZIMIDAZOLE,5-NITRO2117 OCTANOL 216 78 -0.85 -0.85 C7H5NA103 SODIUM SALICYLATE2118 OILS 292 -0.97 -0.37 B C7H5NA103 SODIUM SALICYLATE2119 BENZENE 311 6 0.35 C7H6BIF302 PHENYL BORON IC AC ID,3-TR1FLUOROMETHYL2120 BENZENE 311 6 -1.71 C7H6B1N106 PHENYL BORONIC AC ,3-NITRO,4-CARBOXYL2121 OCTANOL 206 2.39 2.39 C7H6CL1N3S1 4-PYRIDINE IMIDAZOLE,2-METHYLTHI0-6-CHL0R02122 OCTANOL 216 1.82 1.82 C7H6N2 7-AZAINOOLE2123 OCTANOL 218 1.34 1.34 C7H6N2 BENZIMIDAZOLE2124 OCTANOL 206 1.50 1.50 C7H6N2 BENZIMIDAZOLE2125 OCTANOL 360 1.20 1.20 C7H6N2 BENZIMIDAZOLE2126 DIETHYL ETHER 112 -0.02 0.62 B C7H6N2 BENZIMIDAZOLE2127 CHCL3 112 50 -0.10 1.12 A C7H6N2 BENZIMIDAZOLE2128 OCTANOL 309 1.82 1.82 C7H6N2 INCAZOLE2129 OCTANOL 217 07 0.23 0.23 C7H6N202S1 P-CYANOBENZENESULFONAMIDE2130 CHCL3 217 07 -0.61 0.01 N C7H6N202S1 P-CYANOBENZENESULFONAMIDE2131 OCTANOL 235 1.48 1.48 C7H601 BENZALDEHYDE2132 DIETHYL ETHER 248 50 1.74 2.41 B C7H601 BENZALDEHYDE2133 CYCLOHEXANE 141 1.13 C7H601 BENZALDEHYDE2134 CYCLOHEXANE 248 1.34 C7H601 BENZALDEHYDE2135 BENZENE 248 50 2.10 § B C7H601 BENZALDEHYDE2136 CLCH2CH2CL 248 2.35 C7H601 BENZALDEHYDE2137 OCTANOL 10 1.87 1.87 C7H602 BENZOIC ACID2138 DIETHYL ETHER 3 1.89 1.78 A C7H602 BENZOIC ACID2139 DIETHYL ETHER 46 1.78 1.68 A C7H602 BENZOIC ACID2140 DIETHYL ETHER 36 1.85 1.72 A C7H602 BENZOIC ACID2141 CHCL3 29 0.71 1.86 A C7H602 BENZOIC ACID2142 CHCL3 39 0.30 1.51 A C7H602 BENZOIC ACID2143 CHCL3 254 0.46 1.60 A C7H602 BENZOIC ACID2144 CHCL3 17 0.54 1.73 A C7H602 BENZOIC ACID2145 OILS 361 0.66 1.86 A C7H602 BENZOIC ACID2146 OILS 362 0.54 1.71 A C7H602 BENZOIC ACID2147 BENZENE 29 0,21 1.58 A C7H602 BENZOIC ACID2148 BENZENE 39 0.24 1.61 A C7H602 BENZOIC ACID2149 BENZENE 38 0.18 1.55 A C7H602 BENZOIC ACID2150 BENZENE 363 12 •*-0.21 1.17 A C7H602 BENZOIC ACID2151 BENZENE 36 0.36 1.73 A C7H602 BENZOIC ACID2152 BENZENE 20 0.12 1.49 A C7H602 BENZOIC ACID2153 I-BUTANOL 4 1.69 1.87 C7H602 BENZOIC ACID2154 XYLENE 46 -0.19 1.58 A C7H6Q2 BENZOIC ACID2155 XYLENE 36 12 0.44 2.23 A C7H602 BENZOIC ACID2156 TOLUENE 29 0.36 1,90 A C7H602 BENZOIC ACID2157 TOLUENE 36 0.48 2.00 A C7H602 BENZOIC ACID2158 CCL4 364 12 -2.90 C7H602 BENZOIC ACID2159 ETHYL BENZOATE 17 1.50 C7H602 BENZOIC ACID2160 DI-PENTYL ETHER 17 0.95 C7H602 BENZOIC ACID2161 N-HEPTANE 254 -0.72 C7H602 BENZOIC ACID2162 PARAFFINS 291 -0.12 C7H602 BENZOIC AGIO2163 DIETHYL ETHER 248 1.32 1.27 A C7H602 M-HYDROXYBENZALOEHYOE2164 BENZENE 248 -0.16 1.21 A C7H602 M-HYOROXYBENZALDEHYOE2165 CLCH2CH2CL 248 0.44 C7H602 M-HYDROXYBENZALDEHYOE2166 OCTANOL 365 1.70 1.70 C7H602 O-HYDROXYBENZALDEHYOE/SALICYLALDEHYDE/2167 OCTANOL 268 32 1.81 1.81 C7H602 O-HYOROXYBENZALDEHYDE/SALICYLALDEHYDE/2168 TOLUENE 150 2.15 2.70 C7H602 O-HYDROXYBENZAL DEHYDE/SALICYLALDEHYDE/2169 DIETHYL ETHER 366 1.10 1.08 A C7H602 P-HYOROXYBENZALDEHYDE2170 CHCL3 366 -0.12 1.11 A C7H602 P-HYOROXYBENZALDEHYOE2171 BENZENE 366 -0.55 0. 87 A C7H602 P-HYOROXYBENZALOEHYOE2172 CCL4 366 -1.70 0.41 A C7H602 P-HYOROXYBENZALDEHYDE2173 CLCH2CH2CL 366 0.11 C7H602 P-HYOROXYBENZALDEHYOE2174 CLCH2CH2CL 248 0.21 C7H602 P-HYOROXYBENZALDEHYOE2175 DI-I-PR. ETHER 366 0.84 1.51 C7H602 P-HYDROXYBENZALDEHYDE2176 OCTANOL 9 0.53 0.53 C7H602 TROPOLONE2177 CHCL3 367 12 1.70 1.21 B C7H602 TROPOLONE2178 OCTANOL 10 1.50 1.50 C7H603 M-HYDROXYBENZOIC ACID2179 DIETHYL ETHER 3 1.32 1.27 A C7H603 M-HYDROXYBENZOIC ACID2180 I-BUTANOL 4 1.40 1.47 C7H603 M-HYDROXYBENZOIC ACID2181 OCTANOL 186 2.26 2.26 C7H603 O-HYOROXYBENZOIC ACID/SALICYLIC ACID/2182 OCTANOL 218 2.21 2.21 C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2183 DIETHYL ETHER 3 2.37 2.20 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2184 DIETHYL ETHER 46 2.53 2.32 A C7H603 O-HYOROXYBENZOIC ACID/SALICYLIC ACID/2185 CYCLOHEXANE 15 -1.02 C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2186 CYCLOHEXANE 357 -0.50 C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2187 CHCL3 149 0.48 1,66 A C7H603 O-HYOROXYBENZOIC ACID/SALICYLIC ACID/2188 CHCL3 29 0.50 1,67 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2189 CHCL3 39 12 0.34 1,46 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2190 CHCL3 254 0.46 1,60 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/Í191 OILS 173 1.00 2.10 A C7H603 O-HYOROXYBENZOIC ACID/SALICYLIC ACID/2192 BENZENE 39 0.45 1.81 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2193 BENZENE 368 68 0.38 1.88 A C7H603 O-HYOROXYBENZOIC ACID/SALICYLIC ACID/2194 I-BUTANOi 4 2.13 2.31 C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2195 XYLENE 46 0.11 1.93 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2196 TOLUENE 29 0.31 1.80 A C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2197 CCL4 17 -0.30 C7H603 O-HYOROXYBENZOIC ACID/SALICYLIC ACID/2198 ETHYL BENZOATE 17 1.90 C7H603 O-HYOROXYBENZOIC ACM/SALICYLIC ACID/2199 N-HEPTANE 254 -0,92 C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/2200 HE-I-BUT.KETONE 149 2.51 2.25 C7H603 O-HYDROXYBENZOIC ACID/SALICYLIC ACID/



2201 OCTANOL 10 1.58 1.58 = C7H6032202 DIETHYL ETHER 3 1.42 1.36 A C7H6032203 DIETHYL ETHER 46 1.00 1.00 A C7H6032204 CHCL3 254 12 -2.00 -0.59 A C7H6032205 OILS 369 0.22 1.45 A C7H6032206 I-BUTANOL 4 1.43 1.51 C7H6032207 ETHYL BENZOATE 17 0.75 C7H6032208 OI-PENTYL ETHER 17 -0.39 C7H60322C9 XYLENE 46 12 -1.66 -0.02 A C7H6042210 ME-I-BUT.KETONE 195 1.55 1.44 C7H6042211 DIETHYL ETHER 46 1.35 1.31 A C7H6042212 CHCL3 46 12 -1.57 -0.21 A C7H6042213 XYLENE 46 12 -1.82 -0.20 A C7H6042214 OCTANOL 56 2.20 2.20 C7H6042215 DIETHYL ETHER 46 1.45 1.39 A C7H6042216 DIETHYL ETHER 3 -0.30 -0.15 A C7H6052217 DIETHYL ETHER 46 -0.42 -0.25 A C7H6052218 DIETHYL ETHER 207 -J.56 -1.25 A C7H606S12219 ME-I-BUT.KETONE 195 -1.25 -1.17 C7H606S12220 S-PENTANOLS 195 -1.08 -1.54 C7H606S12221 BENZENE 311 6 -1.46 C7H7B1032222 BENZENE 311 6 -2.52 C7H7B1042223 BENZENE 311 6 -1.83 C7H7B1042224 OCTANOL 218 26 2.92 2.92 C7H7BR12225 OCTANOL 302 2.30 2.30 C7H7CL12226 OCTANOL 301 3.28 3.28 C7H7CLI2227 OCTANOL 301 3.42 3.42 C7H7CL12228 OCTANOL 301 3.33 3.33 C7H7CL12229 OCTANOL 206 27 3.70 3.70 C7H7CL1N404S22230 OCTANOL 206 0.63 0.63 C7H7CL1N4S22231 OCTANOL 10 1.94 1.94 C7H7CL1012232 OCTANOL 10 1.96 1.96 C7H7CL1012233 OCTANOL 261 3.10 3. 10 C7H7CL1012234 CYCLOHEXANE 124 0.15 C7H7CL1012235 METH. DECANOATE 124 2.65 3.14 C7H7CL1012236 OLEYL ALCOHOL 124 2.46 3.00 C7H7CL1012237 OCTANOL 65 2.74 2.74 C7H7F102S12238 I-OCTANOL 353 -2.83 C7H7K1022239 OCTANOL 235 1.75 1.75 C7H7N1012240 OCTANOL 10 0.64 0.64 C7H7N1012241 DIETHYL ETHER 248 -0.22 0.65 B C7H7N1012242 CHCL3 248 0.11 0.71 N C7H7N1012243 OILS 173 -0.51 0.73 A C7H7N1012244 OILS 82 -0.36 0.87 A C7H7N1012245 OILS 293 -0.66 0.59 A C7H7N1012246 OILS 249 -0.42 0. 81 A C7H7N1012247 OILS 70 -0.36 0. 89 A C7H7N1Ü12248 BENZENE 248 -0.71 0.68 A C7H7N1012249 CCL4 248 -1.54 C7H7N1012250 CLCH2CH2CL 248 0.00 C7H7N1012251 OLEYL ALCOHOL 82 0.40 C. 96 C7H7N1012252 OCTANOL 56 1.15 1.15 C7H7N1012253 DIETHYL ETHER 3 0.18 0.27 A C7H7N1Q22254 I-BUTANOL 4 0.46 0.14 C7H7N1022255 OCTANOL 56 1.21 1.21 C7H7N1022256 DIETHYL ETHER 3 1.43 1.37 A C7H7N1022257 DIETHYL ETHER 112 1.48 1.41 A C7H7N1022258 DIETHYL ETHER 46 12 0.05 0. 17 A C7H7N1022259 CHCL3 112 12 0.57 1.73 A C7H7N1022260 CHCL3 29 25 -1.15 0.27 A C7H7N1022261 BENZENE 72 -0.27 1.11 A C7H7N1022262 I-BUTANOL 4 1.18 1.15 C7H7N1022263 OCTANOL 65 0.68 0.68 C7H7N1022264 DIETHYL ETHER 3 0.88 0. 89 A C7H7N1022265 I-BUTANOL 4 0.89 0.75 C7H7N1022266 OCTANOL 186 1.28 1.28 C7H7N1022267 OILS 173 0.45 1.60 A C7H7N1022268 OILS 224 12 1.15 C7H7N1022269 OILS 82 0.41 1.56 A C7H7N1022270 OILS 293 0.34 1.50 A C7H7N1022271 OILS 70 12 1.15 2.23 A C7H7N1022272 OLEYL ALCOHOL 82 0.77 1.33 C7H7N1022273 CHCL3 318 2.01 1.49 B C7H7NIQ22274 OCTANOL 10 2.45 2.45 C7H7N1022275 OCTANOL 301 2.40 2.40 C7H7N1022276 OCTANOL 301 2.30 2.30 C7H7N1022277 OCTANOL 10 2.37 2.37 C7H7N1022278 OCTANOL 301 2.42 2.42 C7H7N1022279 OCTANOL 56 1.08 1.08 C7H7N1022280 N-HEPTANE 370 14 -1.04 C7H7N1032281 OCTANOL 10 2.16 2.16 C7H7N1032282 OCTANOL 10 2.03 2.03 C7H7N1032283 OCTANOL 10 1.21 1.21 C7H7N1032284 OCTANOL 10 1.26 1.26 C7H7N1032285 I-OCTANOL 353 -2.62 C7H7NA1022286 OCTANOL 10 2.69 2.69 C7H82287 OCTANOL 56 2.73 2.73 C7H82288 OCTANOL 309 2.11 2.11 C7H82289 OCTANOL 301 2.80 2.80 C7H82290 N-HEPTANE 310 2.85 C7H82291 OCTANOL 218 -0. 07 -0.07 C7H8CL1N304S22292 BENZENE 72 0.51 0. 91 B C7H8N2012293 OCTANOL 56 0.83 0.83 C7H8N2012294 OCTANOL 235 0.82 0. 82 C7H8N2012295 DIETHYL ETHER 3 0.04 0.81 B C7H8N2012296 DIETHYL ETHER 113 -0.26 -0.10 A C7H8N2012297 CHCL3 113 12 -0. 72 -0.07 N C7H8N2012298 OCTANOL 235 0. 73 0.73 C7H8N2S12299 DIETHYL ETHER 248 0.23 0.32 A C7H8N2S12300 CHCL3 248 0. 54 1.10 N C7H8N2S1

NAME

P-HYDROXYBENZOIC ACIDP-HYDROXYBENZOIC ACIDP-HYOROXYBENZOIC ACIDP-HYDROXYBENZOIC ACIDP-HYDROXYBENZOIC ACIDP-HYDROXYBENZOIC ACIDP-HYOROXYBENZOIC ACIDP-HYDROXYBENZOIC ACID2.4- DIHYOROXYBENZOIC ACID/RESORCYLIC ACID/2.4- OlHYOROXYBENZOIC ACID /RESOACYLIG ACID/2.5- DIHYDROXYBENZOIC ACIO/GENTISIC ACID/2.5- DIHYDROXYBENZOIC ACIO/GENTISIC ACID/2» 5-*0I HYDROXY BEN ZOIC AC1D/GENTISIC ACID/2.6- 01HYDROXYBENZOIC ACID3.5- 01HYOROXYBENZOIC ACID3.4.5- TRIHYDROXYBENZOIC ACID/GALLIC ACID/3,4» 5-TRIHYDROXYBENZOIC ACID/GALLIC ACID/SULFOS ALICYLIC AC ID/3-C02H-4-0H-BENZENESULFONIC ACID/SULFOSAUCYLIC ACI D/3-C02H-4-0H-BENZENE SULFONI C ACID/SULFOSALICYLIC AC ID/3-C02H-4-OH-BENZENESULFONIC ACID/P-FORMYLPHENYLBORONIC ACIDM-CARBOXYPHENYLBORONIC ACIDP-CARBOXYPHENYLBORONIC ACIDA-BROMOTOLUENEA-CHLOROTOLUENEM-CHLOROTOLUENEO-CHLOROTOLUENEP-CHLOROTOLUENEPURINE, 2, 6-01-(METHYL SUL FON YD-8-CHL0R0PURINE,2,8-01METHYL 10,6-CHLOROM-CHLOROBENZYL ALCOHOLP-CHLOROBENZYL ALCOHOLPHENOL,4-CHLORO,3-METHYLPHENOL,4-CHLORO,3-METHYLPHENOL,4-CHLORO,3-METHYLPHENOL,4-CHLORO,3-METHYLP-FLUOROSULFONYLTOLUENEPOTASSIUM GUAICOLATEBENZALDOXIMEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEBENZAMIDEFORMANILIDEM-AMINOBENZOIC ACIDM-AMINOBENZOIC ACIDO-AMINOBENZOIC AC ID/ANTHRANILIC ACID/O-AMINOBENZOIC AC ID/ANTHRANILIC ACID/O-AMINOBENZOIC AC ID/ANTHRANILIC ACID/O-AMINOBENZOIC AC ID/ANTHRANILIC ACID/O-AMINOBENZOIC AC ID/ANTHRANILIC ACID/O-AMINOBENZOIC ACID/ANTHRANILIC ACID/O-AMINOBENZOIC AC IO/ANTHRANILIC ACID/O-AMINOBENZOIC AC ID/ANTHRANILIC ACID/P-AMINQBENZOIC ACIDP-AM INOBENZOIC ACIDP-AMINOBENZOIC ACIDO-HYDROXYBENZAMIOE/SALICYLAMIDE/O-HYOROXYBENZAMIDE/SALICYLAMIDE/O-HYOROXYBENZAMIOE/SALIC YLAMIDE/0-HYDROXYBENZAMIDE/SALICYLAM IDE/0-HYDROXYBENZAMIDE/SALICYLAM IDE/0-HYDR0XY8ENZAMIDE/SALICYLAMIDE/0- HYDROXYBENZAMIDE /SALICYLAMIDE/1- NICQT[NIC ACID,METHYL ESTERM-NITROTOLUENEM-NITROTOLUENEO-NITROTOLUENEP-NITROTOLUENEP-NITROTOLUENEO-PHENYL CARBAMATEP-AMINOSALICYL1C ACIDM-NITROANISOLEP-NITROANISOLEM-NITROBENZYL ALCOHOLP-NITROBENZYL ALCOHOLSODIUM GUAICOLATETOLUENETOLUENETOLUENETOLUENETOLUENEHYDROCHLOROTHIAZIDEP-NITROSOMETHYLANILINEPHENYLUREAPHENYLUREAPHENYLUREAPHENYLUREAPHENYLUREAPHENYL THIOUREAPHENYL IOUR EAPHENYLTHIOUREA



2301 OCTANOL 226 1,04 1.04 = C7H8N401S12302 OCTANOL 65 1.04 1.04 C7H8N401S12303 OCTANOL 218 -0.78 -0.78 C7H8N4022304 CHCL3 254 -0.40 -0.45 B C7H8N4022305 CHCL3 322 -0.91 -0.85 8 C7H8N4022306 OILS 371 12 0.19 1.36 A C7H8N4022307 OCTANOL 218 -0.02 -0.02 C7H8N4022308 CHCL3 254 -0.52 -0. 54 B C7H8N4022309 CHCL3 322 12 -0.86 -0.80 B C7H8N4022310 OILS 371 12 0.21 0.46 B C7H8N4022311 CCL4 234 12 -2.70 C7H8N4022312 N-HEPTANE 254 -1.70 C7H8N4022313 OCTANOL 10 2.11 2.11 C7H8012314 OCTANOL 309 2.04 2.04 C7H8012315 DIETHYL ETHER 323 50 2.46 2.27 A C7H8012316 CYCLOHEXANE 358 2.30 C7H8012317 OCTANOL 10 1.10 1.10 C7H8012318 CYCLOHEXANE 141 -0.62 C7H8012319 HEXANE 372 -0.76 C7H8012320 OCTANOL 10 1.96 1.96 C7H8012321 OCTANOL 301 2.01 2.01 C7H8012322 DIETHYL ETHER 329 1.80 1.70 A C7H8012323 CYCLOHEXANE 124 -0.30 C7H80123 24 CYCLOHEXANE 132 -0.15 C7H8012325 CYCLOHEXANE 325 -0.20 C7H8012326 CYCLOHEXANE 133 -0.10 C7H8012327 OILS 324 1.29 2.37 A C7H8012328 OILS 327 1.21 2.28 A C7H8012329 BENZENE 324 45 0.88 2.24 A C7H8012330 N-BUTYL ACETATE 331 2.19 1.98 C7H8012331 METH. OECANOATE 124 1.83 2.29 C7H8012332 N-HEPTANE 310 -0.35 C7H8012333 OLEYL ALCOHOL 124 1.79 2.34 C7H8012334 PARAFFINS 327 -0.51 C7H8012335 OCTANOL 216 1.95 1.95 C7H8012336 CYCLOHEXANE 124 0.04 C7H8012337 CYCLOHEXANE 132 0.13 C7H8012338 CYCLOHEXANE 325 0.10 C7H8012339 CYCLOHEXANE 133 0.20 C7H8012340 OILS 327 1.34 2.49 A C7H8012341 N-BUTYL ACETATE 331 2.20 1.98 C7H8012342 METH. OECANOATE 124 1.93 2.40 C7H8012343 N-HEPTANE 310 -0.05 C7H8012344 OLEYL ALCOHOL 124 1.81 2.36 C7H8012345 PARAFFINS 327 -0.14 C7H8012346 OCTANOL 10 1.94 1.94 C7H8012347 OCTANOL 301 1.92 1.92 C7H8012348 CYCLOHEXANE 132 -0.10 C7H8012349 CYCLOHEXANE 325 -0.19 C7H8012350 OILS 327 1.21 2.28 A C7H8012351 N-BUTYL ACETATE 331 2.28 2.10 C7H8012352 N-HEPTANE 310 -0.35 C7H8012353 OLEYL ALCOHOL 124 1.80 2.35 C7H8012354 PARAFFINS 327 -0.58 C7H8012355 DIETHYL ETHER 332 1.23 1.20 A C7H8022356 OI-BUTYL ETHER 332 0.50 C7H8022357 DI-I-PR. ETHER 332 0.94 1.64 C7H8022358 OCTANOL 10 0.49 0.49 C7H8022359 OCTANOL 10 0.25 0.25 C7H8022360 OCTANOL 276 0.73 0.73 C7H8022361 OCTANOL 10 1.58 1. 58 C7H8022362 OLEYL ALCOHOL 124 1.15 1.70 C7H8022363 DIETHYL ETHER 323 1.36 1.31 A C7H8022364 OILS 224 12 1.48 2.53 A C7H8022365 OILS 327 0.96 2.06 A C7H8022366 OLEYL ALCOHOL 124 1.15 1.70 C7H8022367 PARAFFINS 327 0.30 C7H8022368 OCTANOL 10 1.34 1.34 C7H8022369 DIETHYL ETHER 323 1.36 1.31 A C7H8022370 CYCLOHEXANE 56 -1.08 C7H8022371 OLEYL ALCOHOL 124 1.00 1.56 C7H8022372 OCTANOL 186 0.47 0.47 C7H802S12373 OCTANOL 56 0.50 0.50 C7H802S12374 OCTANOL 349 2.33 2.33 C7H802S12375 OCTANOL 349 1.52 1.52 C7H8032376 DIETHYL ETHER 113 50 1.72 1.62 A C7H803S12377 CHCL3 113 2.98 3.39 N C7H803S12378 OCTANOL 56 2.74 2.74 C7H8S12379 BENZENE 311 6 -0.20 C7H9B1022380 BENZENE 311 6 -0.16 C7H9B1022381 BENZENE 311 6 -0.19 C7H9B1022382 BENZENE 311 6 0. 17 C7H9B102S12383 BENZENE 311 6 -0.43 C7H9B1032384 OCTANOL 373 -2.02 -2.02 C7H9CL1N2012385 OCTANOL 312 1.82 1.82 C7H9N12386 OCTANOL 218 1.66 1.66 C7H9N12387 CYCLOHEXANE 337 1.23 C7H9NI2388 OCTANOL 255 1.09 1.09 C7H9N12389 DIETHYL ETHER 3 0.28 l.ll B C7H9N12390 DIETHYL ETHER 46 0.32 1.14 B C7H9N12391 DIETHYL ETHER 374 0.36 1.14 C7H9N12392 CHCL3 46 1.18 0.78 8 C7H9N12393 BENZENE 315 0.61 0.97 B C7H9N12394 I-BUTANOL 4 0.98 0.87 C7H9N12395 XYLENE 46 0.30 0.86 B C7H9N12396 N-HEPTANE 315 -0.21 C7H9N12397 CHCL3 280 2.30 C7H9N12398 OCTANOL 10 1.40 1.40 C7H9NI2399 OCTANOL 301 1.43 1.43 C7H9N12400' CYCLOHEXANE 337 0.64 C7H9NI

NAME

5-HYDROXYPICOLINALOEHYOE THIOSEMICARBAZONE<107392)5-HYDROXYPICOL INALDEHYDE THIOSEMICARBAZONE(107392)THEOBROMINE/3,7-DIMETHYL XANTHINE/THEOBROMINE/3,7-01METHYLXANTHINE/THEOBROMINE/3,7-DIMETHYL XANTHINE/THEOBROMINE/3,7-DIMETHYL XANTHINE/THEOPHYLLINE/1,3-DIHETHYLXANTHINE/THEOPHYLLINE/1,3-DIMETHYLXANTHINE/THEOPHYLLINE/1,3-DIMETHYLXANTHINE/THEOPHYLLINE/1,3-DIMETHYLXANTHINE/THEOPHYLLINEZ 1,3-DIMETHYLXANTHINE/THEOPHYLLINE/1,3-DIMETHYLXANTHINE/ANISOLEANISOLEANISOLEANISOLEBENZYL ALCOHOLBENZYL ALCOHOLBENZYL ALCOHOLM-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/M-METHYLPHENOL/CRESOL/O-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLO-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLP-METHYLPHENOLBENZENE,1,2-DIHYDROXY,4-METHYLBENZENE,1,2-DIHYDROXY» 4-METHYLBENZENE,1,2-DIHYDROXY,4-METHYLM-HYDROXYBENZYL ALCOHOLP-HYDROXYBENZYL ALCOHOLO-HYDROXYBENZYLALCOHOLM-METHOXYPHENOLM-METHOXYPHENOLO-METHOXYPHENOL/GUAIACOL/O-METHOXVPHENOL/GUAIACOL/O-METHOXYPHENOL/GUAIACOL/O-METHOXYPHENOL/GUAIACOL/O-METHOXYPHENOL/GUAIACOL/P-METHOXYPHENOLP-METHOXYPHENOLP-METHOXYPHÉNOLP-METHOXYPHENOLSULFONE, METHYLPHENYLSULFONE, METHYLPHENYLTHIOPHENE,2-CARB0XYL1C ACID, ETHYL ESTERFUROIC ACID, ETHYL ESTERBENZENESULFONIC ACID, METHYL ESTERBENZENESULFONIC ACID, METHYL ESTERMETHYLTHIQBENZENEM-METHYLPHENYLBORONIC ACIDO-METHYLPHENYL BORONIC ACIDP-METHYLPHENYLBORONIC ACIDP-METHYLTHIOPHENYLBORONIC ACIDP-METHOXYPHENYLBORONIC ACIDNl-METHYLNI COT INAM IDE CHLORIDEANILINE,N-METHYLANILINE,N-METHYLANILINE,N-METHYLBENZYLAMINEBENZYLAMINEBENZYLAMINEBENZYLAMINEBENZYLAMINEBENZYLAMINEBENZYLAMINEBENZYLAMINEBENZYLAMINE2,6-LUTI DINEM-TOLUIDINEM-TOLUIDINEM-TOLUIDINE



2401 CYCLOHEXANE 314 0.58 C7H9N12402 BENZENE 314 1.50 1.59 B C7H9N12403 BENZENE 313 1.51 1.60 B C7H9N12404 BENZENE 72 1.28 1.43 B C7H9NI2405 CCL4 314 1.15 C7H9NI2406 N-HEPTANE 310 0.54 C7H9N12407 N-HEPTANE 314 0.45 C7H9N12408 OCTANE 314 0.35 C7H9N12409 OCTANOL 312 1.29 1.29 C7H9N12410 OCTANOL 301 1.32 1.32 C7H9N12411 CYCLOHEXANE 337 0.67 C7H9N12412 .CYCLOHEXANE 314 0.61 C7H9NI2413 BENZENE 314 1.53 1.61 B C7H9N12414 BENZENE 72 1.13 1.31 6 C7H9N12415 CCL4 314 1.18 C7H9N12416 N-HEPTANE 310 0.55 C7H9N12417 N-HEPTANE 314 0.47 C7H9N12418 OCTANE 314 0.37 C7H9N12419 HEXADECANE 314 0.38 C7H9N12420 OCTANOL 10 1.39 1.39 C7H9N12421 OCTANOL 301 1.41 1.41 C7H9N12422 CYCLOHEXANE 337 0; 58 C7H9N12423 CYCLOHEXANE 314 0.55 C7H9N12424 CHCL3 254 1.99 1.43 B C7H9N12425 BENZENE 314 1.43 1.54 B C7H9N12426 BENZENE 313 1.49 1.58 B C7H9N12427 BENZENE 72 1.38 1.52 B C7H9NI2428 BENZENE 375 1.70 1.73 8 C7H9N12429 CCL4 329 1.14 1.07 B C7H9N12430 CCL4 314 1.11 C7H9N12421 N-HEPTANE 310 0.48 C7H9N12432 N-HEPTANE 254 0.51 C7H9N12433 N-HEPTANE 314 0.44 C7H9N124 34 HEXANE 314 0.41 C7H9N12435 HEXANE 375 0.54 C7H9N124 36 OCTANE 314 0.33 C7H9N12437 PARAFFINS 316 0.30 C7H9N12438 HEXADECANE 314 0.36 C7H9N124 39 DECANE 314 0.37 C7H9N12440 OCTANOL 10 -0.05 -0.05 C7H9N10124 A1 OCTANOL 312 0.93 0.93 C7H9N1012442 OCTANOL 10 0.93 0.93 C7H9N1012443 CYCLOHEXANE 314 -0.13 C7H9N1012444 BENZENE 314 1. 12 1.32 B C7H9N1012445 CCL4 314 0.63 C7H9N1012446 N-HEPTANE 314 -0.28 C7H9N1012447 HEXADECANE 314 -0. 33 C7H9N1012440 OCTANOL 312 0.95 ? C7H9N1012449 CYCLOHEXANE 314 0.52 C7H9N10124 50 BENZENE 314 1.59 1.65 B C7H9N1012451 CCL4 314 1.22 C7H9N1012452 N-HEPTANE 314 0.39 C7H9N1012453 HEXADECANE 314 0.33 C7H9N1012454 OCTANOL 312 0.95 0.95 C7H9N1012455 CYCLOHEXANE 314 -0.41 C7H9N1012456 BENZENE 314 0.87 1.15 B C7H9N1012457 BENZENE 72 0.78 1.09 8 C7H9N1012458 CCL4 314 0.38 C7H9N1012459 N-HEPTANE 314 -0.54 C7H9N1012460 HEXADECANE 314 -0. 54 C7H9N1012461 DIETHYL ETHER 113 0.80 0.81 A C7H9N102S12462 CHCL3 113 1.31 1.84 N C7H9N102S12463 OCTANOL 217 07 0.85 0.85 C7H9N102S12464 CHCL3 217 07 0.32 0.85 N C7H9N102S12465 OCTANOL 217 07 0.84 0.84 C7H9N102S12466 CHCL3 217 07 0.46 0.96 N C7H9N102S12467 OCTANOL 217 07 0.82 0.82 C7H9N102S12468 CHCL3 217 07 0. 33 0. 86 N C7H9N102S12469 OCTANOL 217 07 0.47 0.47 C7H9N103S12470 CHCL3 217 07 0.15 0.70 N C7H9N103S12471 DIETHYL ETHER 113 0.37 0.44 A C7H9N302S22472 CHCL3 113 -0.78 -0.12 N C7H9N302S22473 DIETHYL ETHER 113 -1.25 -0.98 A C7H9N303S12474 CHCL3 113 15 -2.16 -1.41 N C7H9N303S12475 CHCL3 322 -0.14 -0.24 B C7H9N52476 BENZENE 311 6 -1.83 C7H10B1N1022477 OCTANOL 341 60 0.39 0.39 C7H10N22478 OCTANOL 341 60 -0.11 -C.ll C7H10N22479 OCTANOL 217 32 0.08 0.08 C7H10N202S12480 CHCL3 217 32 -0.59 0.03 N C7H10N202S12481 OCTANOL 56 -1.22 -1.22 C7H10N402S12462 DIETHYL ETHER 113 -2.61 -1.47 B C7H10N402S12483 CHCL3 343 2 -2.00 -1.26 N C7H10N402S12484 CHCL3 113 12 -3.20 -2.38 N C7H10N402S12485 BENZENE 343 2 -1.47 -0.47 B C7H10N4Q2S12486 I-PENT· ACETATE 343 2 -1.52 -1.75 C7H10N402S12487 CCL 4 343 2 -3.00 -3.37 N C7H10N402S12488 N-BUTANOL 194 0.07 -0.46 C7H10062489 ETHYL ACETATE 194 -0.50 -0.62 C7H10062490 CYCLOHEXANONE 194 0. 13 C7H10062491 2-BUT ANONE 194 0.00 -0.68 C7H10062492 ME-I-BUT.KETONE 194 -0. 83 -2.35 C7H10062493 OCTANOL 348 -0.40 -0.40 C7H11N1022494 CHCL3 67 -1.18 C7H11N1032495 HEXANE 376 -0.59 C7H11N1032496 ETHYL ACETATE 67 -1.36 -1.52 C7H11N1052497 CHCL3 265 -0.70 -0.05 N C7H12N2022498 OCTANOL 134 1.01 1.01 C7H12N401S12499 OCTANOL 134 0.93 0.93 C7H12N401S12500 OCTANOL 134 -0.06 -0.06 C7H12N402

NAME

M-TOLUIDINEM-TOLUIDINEM-TOLUIDINEM-TOLUIDINEM-TOLUIDINEM-TOLUIDINEM-TOLUIOINEM-TOLUIDINEO-TOLUIDINEO-TOLUIDINEO-TOLUIDINEO-TOLUIDINEO-TOLUIOINEO-TOLUIOINEO-TOLUIOINEO-TOLUIDINEO-TOLUIOINEO-TOLUIDINEO-TOLUIOINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIOINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIOINEP-TOLUIDINEP-TOLUIDINEP-TOLUIDINEP-TOLUIOINEP-TOLUIOINEM- AM INOBENZYL ALCOHOLM-METHOXYANILINE/M-ANISI DINE/M-METHOXYANILINE/M-ANI SI DINE/M-METHOXYANILINE/M-ANI SI DINE/M-METHOXYANILINE/M-ANISI DINE/M-METHOXYANILINE/M-ANISIDINE/M-HETHOXYANILINE/M-ANISIDINE/M-METHOXYANILINE/M-ANI SI DINE/O-METHOXYANILINE/O-ANI SID INEZO-METHOXYANILINE/O-ANI SI DINE/O-METHCXYANILINE/O-ANI SI DINE/O-METHOXYANILINE/O-ANISIDINE/O-METHOXYANILINE/O-ANISIDINE/O-METHOXYANILINE/O-ANISIDINE/P-METHOXYANILINE/P-ANIStDINE/P-METHOXYANILINE/P-ANISIDINE/P-METHOXYANILINE/P-ANISI DINE/P-METHOXYANILINE/P-ANISI DINE/P-METHOXYANILINE/P-ANISID INEZP-METHOXYANILINE/P-ANISI DINE/P-METHOXYANILINE/P-ANISIDINE/BENZENESULFONAM IDE.N-METHYLBENZENESULFONAM IDE,N-METHYLM-METHYLBENZENESULFONAMIDEM-METHYLBENZENESULFONAMIDEO-METHYLBENZENESULFONAMIDEO-METHYL BENZEN ESULFONAM IDEP-METHYLBENZENESULFONAMIDEP-METHYLBENZENESULFONAMIDEP-METHOXYBENZENESULFONAMIOEP-METHOXYBENZENESULFONAMIDESULFATHIOCARBAMIDESULFATHIOCARBAMIDESULFAC ARBAMIOESULFACARBAMIDE6-01METHYLAMINOPURINEPHENYL BORON IC AC ID,3-AMI NO,4-METHYLN-METHYL-3-PYRIDYLMETHYLAMINE3-PYRIDYLETHYLAMINEP-METHYLAMINOBENZENESULFONAMIDEP-METHYLAMINOBENZENESULFONAMIDESULFAGUANIDINESULFAGUANIDINESULFAGUANIDINESULFAGUANIDINESULFAGUANIDINESULFAGUANIDINESULFAGUANIDINEB-CARBOXYADIPIC ACIDB-CARBOXYADIPIC ACIDB-CARBOXYADIPIC ACIDB-CARBOXYADIPIC ACIDB-CARBOXYADIPIC ACIDN-ACETYLCYCLOBUTANEGAR80XAMI DEACETYLPROLINEN-METHYLCARBAMIC AC ID,2,3-DIHYDR0-2-MEFURANYL ESTERGLUTAMIC ACID,L,N-ACETYLCYCLOHEPTANEO IONE OIOXIME3-METHl0-4-AMIN0-6-I-PR-l,2,4-TRIAZINE-5-0NE3-MET 10-4-AM 1N0-6-N-PR-1*2»4-TRIAZlNE-5-QNE3-METH0XY-4-AMIN0-6-I-PR-l,2,4-TRI AZINE-5-0NE



2501 OCTANOL 255 1.50 1.50 * C7H12012502 DIETHYL ETHER 3 1.04 1.03 A C7H12042503 I-BUTANOL 4 1.22 1.21 C7H12042504 DIETHYL ETHER 212 0.17 0.26 A C7H12042505 DIETHYL ETHER 212 0.18 0.27 A C7H12042506 DIETHYL ETHER 207 0.14 0.24 A C7H12042507 DIETHYL ETHER 194 0.04 0.14 A C7H12042508 N-BUTANOL 194 0.77 0.58 C7H12042509 I-BUTANOL 4 0.86 0.70 C7H12042510 ETHYL ACETATE 194 0.43 0.41 C7H12042511 DIETHYL ETHER 3 -0.66 -0.46 A C7H12052512 OILS 2 -1.15 -0.51 B C7H12052513 OILS 2 -1.15 0.14 A C7H12052514 OILS 214 12 -0.64 0.65 A C7H12052515 DIETHYL ETHER 3 -3.51 -1.90 8 C7H12062516 I-BUTANOL 4 -1.09 -2.04 C7H12062517 OILS 296 0.52 1.66 A C7H13BR1N2022518 OLEYL ALCOHOL 82 . 0.81 1.37 C7H13BR1N2022519 OCTANOL 260 0.24 0.24 C7H13N1012520 CHCL3 67 -1.48 C7H13N1032521 CHCL3 67 -1.34 C7H13N103S12522 OCTANOL 260 1.00 1.00 C7H13N1S12523 OCTANOL 134 0.30 0,30 C7H13N5012524 DIETHYL ETHER 3 -1.92 -0.82 B C7H14N2022525 PARAFFINS 241 -1.02 C7H14N2S12526 XYLENE 46 1.24 3.13 A C7H14022527 OILS 220 1.69 2.72 A C7H14022528 OCTANE 60 47 -0.13 C7H14022529 DODECANE 60 47 -0.18 C7H14022530 HEXADECANE 60 47 -0.29 C7H14022531 OCTANOL 268 -0.17 -0.17 C7H14042532 I-BUTANOL 4 -1.41 -2.48 C7H14062533 OCTANOL 227 0.63 0.63 C7H15CL2N202P12534 CCL4 234 12 0.32 C7H15N1012535 OILS 292 -0.38 0.84 A C7H15N1012536 OILS 292 -0.59 0.65 A C7H15N1012537 OILS 292 -0.81 0.45 A C7H15N1022538 N-BUTANOL 377 -0.77 -1.59 C7H16CL1N1022539 OCTANOL 297 46 -0.25 -0.25 C7H16N1022540 DIETHYL ETHER 378 44 -1.03 0.04 B C7H16N2022541 OILS 201 1.34 2.41 A C7H16012542 OCTANE 59 0.93 C7H16012543 DODECANE 59 0.86 C7H16012544 HEXADECANE 59 0.77 C7H16012545 01 ETHYL ETHER 3 -0.07 0.05 A C7H16032546 OILS 2 -0.96 0.37 A C7H16032547 OILS 214 0.05 0.48 B C7H1604S22548 OILS 173 0.18 0.58 B C7H1604S22549 OILS 224 0.65 0.98 B C7H1604S22550 OILS 168 0.10 0.52 B C7H1604S22551 DIETHYL ETHER 46 1.30 2.02 B C7H17N12552 XYLENE 46 1.34 2.09 B C7H17N12553 OCTANOL 297 46 -2.60 -2.60 C7H18IINI2554 OCTANOL 298 4.20 4.20 C7H18SI12555 OCTANOL 206 4.81 4.81 C8HIBR4F3N225 56 CYCLOHEXANE 379 19 -0.26 C8H1CL2F3N4042557 CYCLOHEXANE 379 19 0.94 C8H1CL4F3N22558 OCTANOL 206 3.97 3.97 C8H1CL4F3N22559 OCTANOL 206 4.08 4.08 C8H2BR3F3N22560 OCTANOL 206 3. 78 3.78 C8H2CL3F3N22561 OCTANOL 206 3.87 3.87 CBH2CL3F3N22562 CYCLOHEXANE 379 19 0.57 C8H2CL3F3N22563 CYCLOHEXANE 379 19 0.42 C8H2CL3F3N22564 OCTANOL 206 4.15 4.15 C8H3BR2F3N22565 OCTANOL 206 3.21 3.21 C8H3CL1F3N3022566 CYCLOHEXANE 379 19 -0.74 C8H3CL1F3N3022567 CYCLOHEXANE 379 19 -0.06 C8H3CL1F3N3022568 CYCLOHEXANE 379 19 0.37 C8H3CL1F3N3022569 OCTANOL 206 2.87 2.87 C8H3CL2F3N22570 OCTANOL 206 3.49 3.49 C8H3CL2F3N22571 OCTANOL 206 3.49 3.49 C8H3CL2F3N22572 OCTANOL 206 3.99 3.99 C8H3CL2F3N22573 CYCLOHEXANE 379 19 0.30 C8H3CL2F3N22574 OCTANOL 206 3. 89 CD C8H3F3N4042575 CYCLOHEXANE 3 79 19 -1.10 C8H3F3N4042576 CYCLOHEXANE 379 19 -0.82 C8H3F3N4042577 OCTANOL 206 3.57 3.57 C8H4BR1F3N22578 OCTANOL 206 3.39 3.39 C8H4CL1F3N22579 CYCLOHEXANE 379 19 -0.31 C8H4CL1F3N22580 OCTANOL 206 2.93 2.93 C8H4CL1F3N22581 OCTANOL 235 4.62 4.62 C8H4CL62582 OCTANOL 206 2.68 2.6 C8H4F3N3022583 CYCLOHEXANE 379 19 -1.70 C8H4F3N3022584 CYCLOHEXANE 379 19 -0. 10 C8H4F3N3022585 OCTANOL 218 3.34 3.34 C8H5BR1F3N1012586 CYCLOHEXANE 141 1.66 C8H5BR1N2042587 OCTANOL 141 2.23 2.23 C8H5CL1N2042588 CYCLOHEXANE 141 1.49 C8H5CL1N2042589 OCTANOL 141 2.53 C8H5CL2N1022590 CYCLOHEXANE 141 2.68 C8H5CL2N1022591 CYCLOHEXANE 141 2.76 C8H5CL2N1022592 CYCLOHEXANE 141 3.12 C8H5CL2N1022593 CYCLOHEXANE 141 0. 31 C8H5F1N2042594 CYCLOHEXANE 141 0.87 C8H5F1N2042595 OCTANOL 206 2.67 2.67 CSH5F3N22596 CYCLOHEXANE 379 19 -0.95 C8H5F3N22597 OCTANOL 10 2.95 2.95 C8H5F3022598 CHCL3 279 1.73 2.79 A C8H5F302S12599 BENZENE 380 1.60 2.95 A C8H5F302SI2600 BENZENE 279 1.62 2.96 A C8H5F302S1

NAME

2-BUTANONE,4-CYCLOPROPYLDIETHYLMALONIC ACIDDIETHYLMALONIC ACIDPIMELIC ACIDPIMELIC ACIDPIMELIC ACIDPIMELIC ACIDPIMELIC ACIDPIMELIC ACIDPIMELIC ACIDGLYCERYL DIACETATEGLYCERYL DIACETATEGLYCERYL DIACETATEGLYCERYL DIACETATECYCLOHEXANECARBOXYLIC ACID,l,3,4,5-TETRAHYDROXY/OUI NIC/CYCLOHEXANECARBOXYLIC AC ID·i,3,4,5-TETRAHYOROXY/OUINIC/A-BROMO-A-ETHYLBUTYRLUREA/CARBROMAL/A-BROMO-A-ETHYLBUTYRLUREA/CARBROMAL/2-AZACYCLOOCTANONEL-VALINE,ACETYLL-METHIONINE,ACETYL2-AZACYCLOOCTANTHIONE6-I-PR0PYL-4-AMIN0-3-MEAMINO-1·2 *4-TRIAZIN-5-ONEDIETHYLMALONIC ACID DI AM IDEN-BUTYL ETHYLENETHIOUREAI-AMYLACETIC ACIDHEPTANOIC ACIDHEPTANOIC ACIDHEPTANOIC ACIDHEPTANOIC ACIDGLYCERYLMONOBUTYRATE/BUTYRIN/A-METHYLGLUCOSIOECYTOXAN/CYCLOPHOSPHAMIOE/OIETHYLPROPIONAMIDEN,N-DIMETHYLVALERAMIDEN-ETHYLVALERAMIDEN» N-DI ETHYLLACTAM IDEACETYLCHOLINE CHLORIDEACETYLCHOLINE CATIONCARBAMIC AC ID·N·N-DIETHYLAM INOETHYL ESTERHEPTANOLHEPTANOLHEPTANOLHEPTANOLGLYCEROL·1,3-01ETHYL ETHERGLYCEROL,1,3-OIETHYL ETHER2.2- 81S(ETHYLSULFONYL) PROPANE /SULFONAL/2.2- BIS(ETHYLSULF0NYUPR0PANE/SULF0NAL/2.2- BIS(ETHYLSULFONYL)PROPANE/SULFONAL/2.2- BIS(ETHYL SULFONYLI PROPANE/SULFONAL/HEPTYLAMINEHEPTYLAMINETRIMETHYL BUTYLAMMONIUM IODIDESILANE, BUTYL-FRIMETHYLBENZIMIDAZOLES, 5, 6, 7-TETRABROMO-2-TRI FLUOROME THYLBENZIMIDAZOLE,2-TRIFLME-4,6-OICL-5,7-01 NI TROBENZIMIDAZOLES, 5, 6, 7T ETRACHL0R0-2-TRI FLUOROMEBENZIMIDAZOLES,5, 6, 7-TETRACHLORO-2-TRI F LUOROMETHYLBENZIMIDAZOLE,4,5,6-TRIBROMO-2-TR!FLUOROMETHYLBENZIMIDAZOLE,4,5,7-TRICHLORO-2-TRIFLUOROMETHYLBENZIMIDAZOLES, 5, 6-TR ICHLORO-2-TRIFLUOROMETHYLBENZIMIDAZOLES, 5, 6-TR ICHLORO-2-TRIFLUOROMETHYLBENZIMIDAZOLE,2-TRIFLUOROME-4,6,7-TRICHLOROBENZIMIDAZOLE,2-TRIFLUOROMETHYL-5,6-DIBROMOBENZIMIDAZOLE,5-CHL0R0-6-NITR0-2-TRIFLUOROMEBENZIMIDAZOLE,2-TRIFLME-4,CHL0R0-6-NITROBENZIMIDAZOLE,2-TRIFLME-6-CHL0R0-5-NITROBENZIMIDAZOLE,2-TRIFLME-6-CHL0R0-4-NITROBENZ IMIDAZOLE,2-TRIFLU0R0ME-4,7-DICHL0R0BENZIMIDAZOLE,2-TRIFLU0R0ME-4,5-DICHL0R0BENZIMIDAZOLE,2-TRIFLU0R0ME-4,6-DICHLOROBENZIMIDAZOLE,2-TRIFLUOROME-5,6-DICHLOROBENZIMIDAZOLE,2-TRIFLU0R0ME-4,5-DlCHLOROBENZIMIDAZOLE,2-TRIFLUOROME-5,6-01 NI FROBENZIMIDAZOLE,2-TRIFLUOROME-5,6-01 NI TROBENZIMIDAZOLE,2-TRIFLUOROME-4,6-DINI TROBENZIMIOAZOLE,2-TRIFLUOROME-5-BROMOBENZIMIDAZOLE,2-TRIFLUOROME-5-CHLOROBENZIMIDAZOLE,2-TR¡FLUOROME-5-CHLOROBENZIMIDAZOLE,2-TRIFLUR0ME-4-CHL0R0P-DIíTRICHLOROMETHYL)BENZENEBENZIMIDAZOLE,2-TRIFLUOROME-5-NI TROBENZIMIDAZOLE,2-TRIFLUOROME-5-NI TROBENZIMIDAZOLE,2-TRIFLU0R0ME-4-NITROBROMOBENZ ENE,P-TRIFLUOROACETAMIDQSTYRENE,2-BROMO,5-NITR0,B-NITR0STYRENE, 2-CHLORO-5-NI TRO-B-NI TROSTYRENE,2-CHLORO,5-NlTRO,B-NI TROSTYRENE,2,4-DICHLORO-B-NI TROSTYRENE, 3S-0ICHL0R0, B-N I TROSTYRENE,2,4-DICHLORO,B-NI TROSTYRENE,2,6-DICHLORO,B-NITROSTYRENE,4-FLUORO,3-NITRO,B-NITROSTYREN E,2-FLUORO,5-NI TRO,8-NITROBENZIMIDAZOLE,2-TRIFLUOROMETHYLBENZIMIDAZOLE,2-TRIFLUOROMETHYLM-TRIFLUOROMETHYLBENZOIC ACIDTHENOYL-TRIFLUOROACETONETHENOYL-TRIFLUOROACETONETHENOYL-TRIFLUOROACETONE


NO. SOLVENT REF FOOT LOGP LOGP EMPIRICAL NAMENOTE SOL V OCT FORMULA

2601 CCL4 279 1.30 2.54 N C8H5F302SI THENOYLTRIFLUOROACETONE2602 HEXANE; 279 0,68 C8H5F302S1 THENOYLTRIFLUOROACETONE2603 0-DICL. BENZENE 279 1.59 C8H5F302S1 THENOYLTRIFLUOROACETONE2604 XYLENE 279 1.58 C8H5F302S1 THEONYLTRIFLUOROACETONE2605 TOLUENE 279 1.60 2.98 A C8H5F302S1 E0NYLTR1FLUOROACETONE2606 OCTANOL 10 1.48 1.48 C8H5N102 M-CYANOBENZ0IC ACID26C7 OCTANOL 10 1.56 1.56 C8H5N1Q2 P-CYAN08ENZ0IC ACID26C8 D.I ETHYL ETHER 113 0.31 1.12 B C8H5NL02 INDOLE,2,3-DIONE/I SATIN/2609 CHCL3 113 0.23 0.80 N C8H5NL02 INDOLE,2,3-DIONE/ISATlN/2610 OCTANOL 9 1.15 1.15 * C8H5N102 PHTHALIMIOE2611 DIETHYL ETHER 113 1.03 1.02 A C8H5N102 PHTHALIMIOE2612 CYCLOHEXANE 304 -1.46 C8H5N102 PHTHALIMIDE2613 CHCL3 113 1.08 1.60 N C8H5N102 PHTHALIMIDE2614 OILS 381 12 0.55 1.69 A C3H5N102 PHTHALIMIOE2615 OCTANOL 255 2.53 2.53 C8H6 BENZ ENE,ETHYNYL2616 OCTANOL 302 2.75 2.75 C8H6BRICL103 PHENOXYACETIC ACID,3-BROMO-4-CHLORO2617 OCTANOL 309 3.00 3.00 C8H6BRINI INDOLE, 5-BRQMO2618 CYCLOHEXANE 141 2.33 C8H68RLN102 STYRENE,4-BROMO,B-NITRO2619 CYCLOHEXANE 141 2.44 C8H6BRIN102 STYRENE,2-BROMO,6-NI TRO2620 CYCLOHEXANE 141 2.48 C8H6BR1N102 STYRENE,3-BROMO,B-NITRO2621 OCTANOL 302 2.20 2.20 C8H6CL1F1Q3 PHENOXYACETIC ACID,3-CHLORO-5-FLUORO2622 OCTANOL 302 3.10 3.10 C8H6CLl1103 PHENOXYACETIC AC ID,4-CHL0R0-3-IODO2623 OCTANOL 141 2.44 2.44 C8H6CL1N102 STYRENE, 4-CHLÜRO-B-NITRO2624 OCTANOL 141 2.57 2.57 C8H6CL1N102 STYRENE, 3-CHL ORO-B-NI TRO2625 OCTANOL 141 2.85 2.85 C8H6CL1N102 STYRENE, 2-CHLORO-6-NITRO2626 CYCLOHEXANE 141 2.24 C8H6CL1N102 STYRENE,4-CHLORO,B-NITRO2627 CYCLOHEXANE 141 2.33 C8H6CL1N102 STYRENE,3-CHLORO,B-NITRO2628 CYCLOHEXANE 141 2.52 C8H6CL1N102 STYRENE,2-CHLORO,B-NITRO2629 OCTANOL 302 1.85 1.85 C8H6CL1N105 PHENOXYACETIC AC ID,4-CHLORO-3-NI TRO2630 OCTANOL 10 2.81 2.81 C8H6CL203 PHENOXYACETIC ACID,2>4-OICHLORO2631 OCTANOL 218 2.81 2.81 C8H6CL203 PHENOXYACETIC AC ID,3,4-DICHLORO2632 OCTANOL 302 2.42 2.42 C8H6F1I103 PHENOXYACETIC AC ID,5-FLUORO-3-IODO2633 CYCLOHEXANE 141 1.61 C8H6F1N102 STYRENE,4-FLU0R0,B-NITRO,2634 CYCLOHEXANE 141 1.74 C8H6F1N102 STYRENE,3-FLUORO,B-NITRO2635 CYCLOHEXANE 141 1.94 C8H6F1N102 STYRENE,2-FLUORO,B-NITRO2636 OILS 382 24 3.55 4.42 A C8H6I203 BENZOIC ACI0,4-0H,3,5-DI-I0D0,METHYL ESTER2637 OCTANOL 360 0.84 0.84 C8H6N2 QUINOXALINE2638 OCTANOL 141 1.80 1.80 C8H6N204 STYRENE,2-NITRO-B-NITRO2639 OCTANOL 141 1.82 1.82 C8H6N204 STYRENE,3-NITR0-B-NITRO26 40 OCTANOL 141 1.89 1.89 C8H6N204 STYRENE,4-NITR0-B-NITR02641 CYCLOHEXANE 141 0.72 C8H6N204 STYRENE,4-NI TRO,B-NITRO2642 CYCLOHEXANE 141 0.89 C8H6N204 STYRENE,2-NITRO,B-NITRO2643 CYCLOHEXANE 141 1.01 C8H6N204 STYRENE,3-NITR0,B-NITR02644 OCTANOL 276 1.63 1.63 C8H6N404 l-METHYL-5,7-DINITR0BENZPYRAZ0LE2645 OCTANOL 218 2.67 2.67 C8H601 BENZOFURAN2646 OILS 224 0.52 0.88 C8H602 O-TOLUIC ACID LACTONE/PHTHALIDE/2647 DIETHYL ETHER 207 0.80 0.82 A C8H603 BENZOYLFORMIC ACID2648 OILS 173 1.47 1.61 B C8H603 PIPERONAL2649 OILS 224 12 2.00 C8H603 PIPERONAL26 50 OCTANOL 10 1.66 1.66 C8H604 M-PHTHALIC ACID2651 DIETHYL ETHER 212 1.46 1.39 Á C8H604 M-PHTHALIC ACID2652 DIETHYL ETHER 212 0.20 0.29 A C8H604 O-PHTHALIC ACID2653 DIETHYL ETHER 207 0.10 0.20 A C8H604 O-PHTHALIC ACID2654 DIETHYL ETHER 46 0.28 0.37 A C8H604 O-PHTHALIC ACID2655 I-BUTANOL 4 0. 86 0.70 C8H604 O-PHTHALIC ACID2656 XYLENE 46 -1.55 0.10 A C8H604 O-PHTHALIC ACID2657 ME-I-BUT.KETONE 195 0.44 0.41 C8H604 O-PHTHALIC ACID2658 S-PENTANOLS 195 0.60 0.38 C8H604 O-PHTHALIC ACID26 59 CHCL3 46 0.70 1.85 A C8H604 PIPERONYLIC ACID2660 OCTANOL 218 3.12 3.12 C8H6S1 ,( )2661 OCTANOL 309 3.09 3.09 C8H6S1 BENZOTHIOPHENE, ( B)2662 OILS 173 2.24 2.29 B C8H7BR101 BROMOACETOPHENONE2663 OCTANOL 10 2.37 2.37 C8H7BR102 M-BROMOPHENYLACETIC ACID2664 OCTANOL 10 2.31 2.31 C8H7BR102 P-BROMGPHENYLACETIC ACID2665 OILS 383 12 1.86 2.88 A C8H7BR102 P-BROMOPHENYLACETIC ACID2666 OCTANOL 10 2. 10 2.10 C8H7BR1Q3 PHENOXYACETIC ACID,2-BR0M02667 OCTANOL 10 2.22 2.22 C8H7BR103 PHENOXYACETIC AC ID,3-BROMO2668 OCTANOL 10 2.45 2.45 C8H76R1Q3 PHENOXYACETIC ACID,4-BR0M02669 OCTANOL 206 3.22 3.22 C8H7CL1N2S1 BENZIMIDAZOLE,5-CHLORO-2-(METHYLTH10)2670 CYCLOHEXANE 304 1.44 C8H7CL101 CHLOROACETEPHENONE2671 OILS 173 1.99 2.08 B C8H7CL101 CHLOROACETOPHENONE2672 OCTANOL 10 2.09 2.09 C8H7CL102 M-CHLOROPHENYLACETIC ACID2673 OCTANOL 10 2.12 2.12 C8H7CL102 P-CHLOROPHENYLACETIC ACID2674 OILS 383 1.38 2.48 A C8H7CL102 P-CHLOROPHENYLACETIC ACID2675 OCTANOL 10 2.03 2.03 C8H7CL103 PHENOXYACETIC AC ID,M-CHLORO2676 CYCLOHEXANONE 302 3.00 C8H7CL103 PHENOXYACETIC AC ID,M-CHLORO2677 ME-I-BUT.KETONE 302 2.32 C8H7CL103 PHENOXYACETIC ACID,M-CHLORO2678 CYCLOHEXANOL 302 2.46 C8H7CL1G3 PHENOXYACETIC AC , -CHLQRO2679 OCTANOL 10 2.02 2.02 C8H7CL103 PHENOXYACETIC AC ID,0-CHL0R02680 OCTANOL 10 1.99 1.99 C8H7CL103 PHENOXYACETIC ACIO,P-CHLORO2681 OCTANOL 384 2.80 2.80 C8H7CL2N102 N-METHYL-3,4-DICHL0R0PHENYLCARBAMATE2682 OCTANOL 384 3.03 3.03 C8H7CL2N102 N-METHYL-3,5-0ICHLOROPHENYLCARBAMATE2683 OCTANOL 10 1.65 1.65 C8H7F102 M-FLUOROPHENYLACETIC ACID2684 OCTANOL 10 1.50 1.50 C8H7F1Q2 O-FLUOROPHENYLACETIC ACID2685 OCTANOL 10 1.55 1.55 C8H7F102 P-FLUOROPHENYLACETIC ACID2686 OCTANOL 10 1.48 1.48 C8H7F103 PHENOXYACETIC AC ID,M-FLUORO2687 OCTANOL 10 1.26 1.26 C8H7F103 PHENOXYACETIC ACIO.O-FLUORO2688 OCTANOL 10 1.41 1.41 C8H7F103 PHENOXYACETIC AC ID,P-FLUORO2689 CYCLOHEXANOL 302 1.82 C8H7F103 PHENOXYACETIC AC ID,P-FLUORO2690 OCTANOL 65 1.86 1.86 C8H7F104S1 P-FLUOROSULFONYLPHENYLACETIC ACID2691 OCTANOL 65 1.82 1.82 C8H7F105S1 P-FLUOROSULFONYLPHENOXYACETIC ACID2692 OCTANOL 10 2.78 2.78 C8H7F503S1 PHENOXYACETIC AC 10,3-PENTAFLUOROTH102693 OCTANOL 10 2.62 2.62 C8H7I102 M-IOOOPHENYLACETIC ACID2694 OCTANOL 10 2.6* 2.64 CBH7I102 P-1000PHENYLACETIC ACID2695 OILS 383 1.63 2.72 A C8H7I102 P-IODQPHENYLACETIC ACID2696 OCTANOL 10 2.19 2.19 C8H7I103 PHENOXYACETIC ACID,2-10002697 OCTANOL 10 2.44 2.44 C8H7I103 PHENOXYACETIC ACID,3-IODO2698 OCTANOL 10 2.69 2.69 C8H7I103 PHENOXYACETIC ACID,4-10002699 OCTANOL 276 2.00 2.00 C8H7N1 INDOLE2700 OCTANOL 186 2.14 2.14 * C8H7N1 INDOLE



2701 OCTANOL 309 2.25 2.25 C8H7N1 INDOLE27C2 OCTANOL 255 1.56 1.56 C8H7N1 PHENYLACETONITRILE2703 CYCLOHEXANE 358 1.56 C8H7N1 P-TOLUCNITRILE2704 OCTANOL 309 1.15 1.15 C8H7N101 OX INDOLE27C5 OCTANOL 56 2.24 2.24 C8H7N102 STYRENE, B-NITRO2706 OCTANOL 141 2.11 2.11 C8H7N102 STYRENE, B-NITRO27C 7 CYCLOHEXANE 141 1.80 C8H7N102 STYRENE,B-NITRO27C8 OCTANOL 10 1.42 1.42 C8H7N103 M-ACETYLNITROBENZENE2709 OCTANOL 10 1.49 1.49 C8H7N103 P-ACETYLNITROBEN ZENE2710 OCTANOL 141 2.07 2.07 C8H7N103 STYRENE, 3-HYDROXY-B-NI TRO2711 OCTANOL 141 2.12 2.12 C8H7N103 STYRENE, 4-HYDROXY-B-NITRO2712 CYCLOHEXANE 141 -1.60 C8H7N1Q3 STYRENE,4-HYDROXY,B-NITRO2713 CYCLOHEXANE 141 -1.36 C8H7N103 STYRENE,3-HYDROXY,B-NITRO2714 OCTANOL 10 1.45 1.45 C8H7N104 M-NITROPHENYLACETIC ACID2715 OCTANOL 10 1.39 1.39 C8H7N104 P-NITROPHENYLACETIC ACID2716 OILS 383 0.43 1.61 A C8H7N104 P-NITROPHENYLACETIC ACID2717 OCTANOL 10 1.37 1.37 C8H7N105 PHENOXYACETIC AC ID,M-NITRQ2718 CYCLOHEXANONE 302 2.77 C8H7N105 PHENOXYACETIC ACID,M-NITR02719 ME-I-BUT.KETONE 302 1.88 C8H7N105 PHENOXYACETIC ACID,M-NITRO2720 CYCLOHEXANOL 302 1.93 C8H7N105 PHENOXYACETIC ACID,M-NITR02721 OCTANOL 10 1.22 1.22 C8H7N105 PHENOXYACETIC ACI0,0-NITR02722 OCTANOL 10 1.48 1.48 C8H7N105 PHENOXYACETIC ACID,P-NITR02723 OCTANOL 238 2.83 2.83 C8H7N1S1 BENZYL ISOTHIOCYANATE2724 CHCL3 322 2.00 2.38 N C8H7N1S2 METHYLTHIOBENZOTHIAZOLE2725 OCTANOL 384 1.77 1.77 C8H8BR1N102 N-METHYL-2-BR0M0PHENYLCARBAMATE2726 OCTANOL 384 2.25 2.25 C8H8BR1N102 N-METHYL-3-BR0M0PHENYLCARBAMATE2727 OCTANOL 384 2.17 2.17 C8H8BRIN102 N-METHVL-4-BR0M0PHENYLCARBAMATE2728 OCTANOL 384 1.64 1.64 C8H6CL1N102 N-METHYL-2-CHLDROPHENYLCARBAMATE2729, OCTANOL 384 2.03 2.03 C8H8CLIN102 N-METHYL-3-CHLOROP HENYLCARBAMATE2730 OCTANOL 384 2.01 2.01 C8H8CL1N102 N-METHYL-4-CHL0R0P HENYLCARBAMATE2731 OCTANOL 302 1.16 1.16 C8H8CL1N103 PHENOXYACETIC ACID,3-AMIN0-4-CHL0R02732 OCTANOL 384 1.25 1.25 C8H8F1N102 N-METHYL-2-FLU0R0PHENYLCARBAMATE2733 OCTANOL 384 1.48 1.48 C8H8F1N102 N-METHYL-3-FLU0R0PHENYLCARBAMATE2734 OCTANOL 3 84 1.28 1.28 C8H8F1N102 N-METHYL-4-FLU0R0P HENYLCARBAMATE2735 OCTANOL 65 2.17 2.17 C8H8F1N103S1 P-ACETAMIDO-BENZENESULFONYLFLUORIOE2736 DIETHYL ETFER 306 1.64 1.60 A C8H8I1N104S1 N-(P-I000BENZENESULFONYL)GLYCINE2737 CHCL3 306 -0.20 1.00 A C8H8I1N104S1 N-(P-IODOBENZENESULFONYL)GLYCINE2738 CCL4 306 12 -2.00 0.15 A C8H8I1N104S1 N-(P-IODOBENZ ENESULFQNYL)GLYCINE2739 CLCH2CH2CL 306 0.32 C8H8I1N104Sl N-(P-IODOBENZENESULFONYL)GLYCINE2740 OCTANOL 384 1.02 1.02 C8H8N204 N-METHVL-2-NITROPHENYL CARBAMATE2741 OCTANOL 384 1.39 1.39 C8H8N204 N-METHYL-3-NITR0PHENYLCARBAMATE2742 OCTANOL 384 1.47 1.47 C8H8N204 N-METHYL-4-NITROPHENYLCARBAMATE2743 OCTANOL 10 1.58 1.58 C8H801 ACETOPHENONE2744 DIETHYL ETI-ER 248 50 1.75 1.67 A C8H801 ACETOPHENONE2745 BENZENE 248 12 2.20 2.07 B C8H801 ACETOPHENONE2746 CLCH2CH2CL 248 2.38 C8H801 ACETOPHENONE2747 OCTANOL 268 2.23 2.23 C8H801S1 THIOACETIC ACID, S-PHENYL ESTER2748 OCTANOL 10 1.49 1.49 C8H802 ACETIC ACID, PHENYL ESTER2749 OCTANOL 10 1.39 1.39 C8H802 M-ACETYLPHENOL2750 OCTANOL 10 1.35 1.35 C8H802 P-ACETYLPHENOL2751 CYCLOHEXANE 56 -2.14 C8H802 P-ACETYLPHENOL2752 OCTANOL 10 2.12 2.12 C8H802 BENZOIC ACID,METHYL ESTER2753 OCTANOL 10 1.41 1.41 C8H802 PHENYLACETIC ACID2754 DIETHYL ETFER 3 1.57 1.49 A C8H802 PHENYLACETIC ACID2755 DIETHYL ETHER 207 1.33 1.28 A C8H802 PHENYLACETIC ACID2756 DIETHYL ETHER 46 1.44 1.37 A C8H802 PHENYLACETIC ACID2757 CHCL3 29 12 0.45 1.63 A C8H802 PHENYLACETIC ACID2758 OILS 361 0.35 1.57 A C8H802 PHENYLACETIC ACID2759 OILS 362 0.13 1.33 A C8H802 PHENYLACETIC ACID2760 OILS 385 0.26 1.42 A C8H802 PHENYLACETIC ACID2761 BENZENE 29 -0.03 1.38 A C8H802 PHENYLACETIC ACID2762 I-BUTANOL 4 1.43 1.51 C8H802 PHENYLACETIC ACID2763 XYLENE 46 -0.38 1.38 A C8H802 PHENYLACETIC ACID2764 TOLUENE 48 0.09 1.66 A C8H802 PHENYLACETIC ACID2765 TOLUENE 29 -0.13 1.46 A C8H802 PHENYLACETIC ACID2766 NITROBENZENE 48 0.67 1.42 C8H802 PHENYLACETIC ACID2767 PRIM. PENTANOLS 48 1.48 1.57 C8H802 PHENYLACETIC ACID2768 OCTANOL 10 2.37 2.37 C8H802 M-TOLUIC ACID2769 CYCLOHEXANE 357 0.65 C8H802 O-TOLUIC ACID2770 CHCL3 29 25 1.76 2.83 A C8H802 O-TOLUIC ACID2771 TOLUENE 29 1.10 2.54 A C8H802 O-TOLUIC ACID2772 OCTANOL 10 2.27 2.27 C8H802 P-TOLUIC ACID2773 CHCL3 29 12 1.81 2.91 A C8H802 P-TOLUIC ACID2774 TOLUENE 29 0.68 2.18 A C8H802 P-TOLUIC ACID2775 OCTANOL 386 1.91 1.91 C8H802S1 PHENYLTH10-ACETIC ACID2776 BENZENE 279 2.40 3.70 A C8H802S1 THENOYLACETONE2777 CCL4 279 2.06 3.57 N C8H802S1 THENOYLACETONE2778 HEXANE 279 1.30 C8H802S1 THENOYLACETONE2779 O-DICL. BENZENE 279 2.49 C8H802S1 THENOYLACETONE2780 OCTANOL 386 2.05 2.05 C8H802SEI PHENYLSELENO-ACETIC ACID2781 CHCL3 387 2.92 3.89 A C8H802SE1 1-(2-SELENOPHEN-YL)-l» 3-BUTANEDIONE2782 CHCL3 388 3.39 4.30 A C8H802SE1 l-(2-SELENOPHÉN-YL >-l,3-BUTANEDI0N62783 BENZENE 387 3.00 4.30 A C8H802SE1 1-(2-SEL ENOPHEN-YL)-l,3-BUTANEDIONE2784 BENZENE 388 2.92 4.23 A C8H802SE1 1-(2-SELENOPHEN-YLI-l, 3-BUTANEDIONE2785 DIETHYL ETHER 323 1.35 1.30 A C8H803 BENZALOEHYDE,2-HYDR0XY-3-METHOXY/O-VANIL LINZ2786 DIETHYL ETHER 3 0.97 0.96 A C8H803 BENZALOEHYDE,3-METH0XY,4-HYDR0XYZVANILLINZ2787 DIETHYL ETHER 323 0.91 0.91 A C8H803 BENZALOEHYDE,3-METH0XY-4-HYDR0XYZVANILLINZ2788 DIETHYL ETHER 359 0.93 0.94 A C8H803 BENZALOEHYDE,3-METHOXY,4-HYDROXYZVANILLINZ2789 DIETHYL ETHER 248 0.96 0.96 A C8H803 BENZALOEHYDE,3-METH0XY-4-HYDROXYZVANILLINZ2790 CYCLOHEXANE 248 -0.75 C8H803 BENZALOEHYDE,3-METHOXY-4-HYDROXYZVANILLINZ2791 CHCL3 366 1.42 1.92 N C8H803 BENZALOEHYDE,3-METH0XY-4-HYDR0XYZVANILLINZ2792 OILS 173 0.42 1.58 A C8H603 BENZALOEHYDE,3-METHOXY,4-HYDROXYZVANILLINZ2793 OILS 224 0.48 1.63 A C8H803 BENZALDEHYDE,3-METH0XY-4-HYDR0XYZVANILLINZ2794 BENZENE 389 0.81 2.20 A C8H803 BENZALOEHYDE,3-METHOXY,4-HYDROXYZVANILLINZ2795 BENZENE 248 0.82 2.21 A C8H803 BENZAL DEHYDE,3-METHOXY-4-HYDROXYZVANILLINZ2796 TOLUENE 389 0.64 2.14 A C8H803 BENZALOEHYDE,3-METHOXY,4-HYDROXYZVANILLINZ2797 CLCH2CH2CL 248 1.29 C8H803 BENZALOEHYDE,3-METH0XY-4-HYDR0XYZVANILLINZ2798 OI-I-PR. ETHER 366 0.60 1.24 C8H803 BENZALOEHYDE,3-METHOXY,4-HYDROXYZVANILLINZ2799 OCTANOL 186 1.05 1.05 * C8H803 BENZYL ALCOHOL,3,4-METHYLENEOIOXY2800 OCTANOL 261 1.89 1.89 * C8H803 M-CARBOMETHOXYPHENOL


i SOLVENT REF FOOT LOGP LOGP EMPIRICAL NAMENOTE SOLV OCT FORMULA

2801 OCTANOL 261 1.96 1*96 * C8H803 P-CARBOMETHOXYPHENOL2802 OCTANOL 235 1.96 1.96 C8H803 P-HYDROXYBENZOIC ACID, METHYL ESTER2803 OCTANOL 10 0.85 0.85 C8H803 M-HYDROXYPHENVLACETIC ACID2804 OCTANOL 10 0.85 0.85 C8H803 O-HVOROXYPHENYLACETIC ACID2805 OILS 383 -1.04 0.27 A C8H803 P-HYDROXYPHENYLACETIC ACID2806 OCTANOL 10 2.02 2.02 C8H803 M-METHOXYBENZOIC ACID28C7 DIETHYL ETFER 112 0.78 0.80 A C8H803 O-METHOXYBENZOIC ACID2808 CHCL3 112 1.65 2.72 A C8H803 O-METHOXYBENZOIC ACID2809 CHCL3 29 1.65 2.93 A C8H803 O-METHOXYBENZOIC ACID2810 BENZENE 17 0.64 2.02 A C8H803 O-METHOXYBENZOIC ACID2811 TOLUENE 29 0.45 1.97 A C8H803 O-METHOXYBENZOIC ACID2812 OCTANOL 10 1.96 1.96 C8H803 P-METHOXVBENZOIC ACID/ANISIC ACID/2813 CHCL3 29 12 1.48 2.56 A C8H803 P-MET ZOIC ACID/ANISIC ACID/2814 CHCL3 46 0.90 2.04 A C8H803 P-METHOXYBENZOIC ACID/ANISIC ACID/2815 BENZENE 17 0.46 1.85 A C8H803 P-METHOXYBENZOIC ACID/ANISIC ACID/2816 XYLENE 46 -0.26 1.51 A C8H803 P-METHOXYBENZOIC ACID/ANISIC ACID/2817 TOLUENE 29 0.54 2.05 A C8H803 P-METHOXYBENZOIC ACID/ANISIC ACID/2818 OCTANOL 10 1.26 1.26 C8H803 PHENOXYACETIC ACID2819 CYCLOHEXANONE 302 2.18 C8H803 PHENOXYACETIC ACID2820 ME-I-BUT.KETONE 302 1.54 C8H803 PHENOXYACETIC ACID2821 CYCLOHEXANOL 302 1.61 C8H803 PHENOXYACETIC ACID2822 DIETHYL EThER 3 0.35 0.42 A C8H803 PHENYL ACETIC ACID,A-HYDROXY/MANDELIC ACID/2823 DIETHYL ETHER 207 0.30 0.38 A C8H803 PHENYL ACETIC AC ID,A-HYDROXY/MANDELIC ACID/2824 DIETHYL ETHER 46 0.28 0.37 A C8H803 PHENYL ACETIC AC ID,A-HYOROXY/MANDELIC ACID/2825 CHCL3 29 -1.26 0.07 A C8H803 PHENYL ACETIC ACID,A-HYDROXY/MANOELIC ACID/28 26 BENZENE 36 12 -1.95 -0.54 A C8H803 PHENYLACETIC AC ID,A-HYDROXY/MANDEL1C ACID/2827 I-BUTANOL 4 0.72 0.50 C8H803 PHENYLACETIC ACID,A-HYDROXY/MANDELIC ACID/2828 OCTANOL 10 0.76 0.76 C8H804 PHENOXYACETIC ACID,M-HYDROXY2829 OCTANOL 302 0.85 0.85 C8H804 PHENOXYACETIC ACID,0-HY0R0XY2830 OCTANOL 10 0.65 0.65 C8H804 PHENOXYACETIC ACIO,P-HYDROXY2831 CYCLOHEXANONE 302 1.91 C8H804 PHENOXYACETIC ACID,P-HYOROXY2832 ME-I-BUT.KETONE 302 1.05 C8H804 PHENOXYACETIC AC ID,P-HYDROXY2833 CYCLOHEXANOL 302 1.32 C8H804 PHENOXYACETIC ACIO,P-HYOROXY2834 OCTANOL 255 3.09 3.09 C8H9BR1 BENZENE,2-BROMO-1-ETHYL2835 OCTANOL 255 2.95 2.95 C8H9CL1 BENZENE,2-CHL0R0-1-ETHYL2836 OCTANOL 10 1.16 1.16 C8H9N101 ACETANILIDE2837 DIETHYL ETHER 3 0.48 1.28 B C8H9N101 ACETANILIDE2838 DIETHYL ETHER 359 0.50 1.29 B C8H9N101 ACETANILIDE2839 CHCL3 359 0.89 1.41 N C8H9N101 ACETANILIDE2840 CHCL3 254 0.88 1.39 N C8H9NIQ1 ACETANILIDE2841 CHCL3 33B 44 0.48 1.06 N C8H9N101 ACETANILIDE2842 OILS 173 0.00 1.19 A C8H9N101 ACETANILIDE2843 OILS 224 0.30 1.47 A C8H9N101 ACETANILIDE2844 BENZENE 338 44 -l. 70 C8H9N101 ACETANILIDE2845 BENZENE 72 0.22 1.59 A C8H9N101 ACETANILIDE2846 N-HEPTANE 2 54 -1.70 C8H9N101 ACETANILIDE2847 N-HEPTANE 338 44 -2.00 C8H9N1Q1 ACETANILIDE2848 TOLUENE 151 1.77 3. 13 A C8H9N101 N-METHYL-SALICYLIDENEIMINE /SCHIFF BASE/2849 CYCLOHEXANE 151 0.95 C8H9N101 N-METHYL-SALICYLIDINEI INE /SCHIFF BASE/2850 OCTANOL 255 0.45 0.45 C8H9N101 PHENYLACETAMIDE2851 OLEYL ALCOHCL 390 44 1.09 1.63 C8H9N102 P-AMIN08ENZ0IC ACID,METHYL ESTER2852 OILS 383 -0.89 0.40 A C8H9N102 P-AMINOPHENYL ACET1C ACID2853 CHCL3 29 0.81 1.98 A C8H9N102 ANTHRANILIC AC ID.N-METHYL2854 TOLUENE 29 0.61 2.11 A C8H9N102 ANTHRANILIC ACIO,N-METHYL2855 CYCLOHEXANE 141 1.81 C8H9N102 BENZENE,B-NITROETHYL2856 OCTANOL 65 2.95 2.95 C8H9N102 1,3-DI METHYL-2-NITROBENZEN E2857 OCTANOL 386 0.62 0.62 C8H9NI02 GLYCINE, N-PHENYL2858 OCTANOL 276 0.94 0.94 C8H9N102 M-METHOXYBENZAMIDE2859 OCTANOL 276 0.87 0.87 C8H9N102 O-METHOXYBENZAMIDE2860 OCTANOL 276 0. 86 0.86 C8H9N102 P-METHOXYBENZAMIDE2861 OCTANOL 384 1.16 1. 16 C8H9N102 N-METHYLPHENYLCARBAMATE2862 OCTANOL 186 1.24 1.24 C8H9N102 N-METHYLPHENYLCARBAMATE2863 HEXANE 391 -0.54 C8H9N102 N-METHYLPHENYLCARBAMATE2864 OCTANOL 349 1.32 1.32 C8H9N102 NICOTINIC ACID, ETHYL ESTER2865 OCTANOL 349 1.43 1.43 C8H9N102 I-NICQTINIC ACID, ETHYL ESTER2866 OCTANOL 349 0.87 0.87 C8H9N102 PI COL INIC ACID, ETHYL ESTER2867 OILS 381 -0.01 1.18 A C8H9N102 TETRAHYDROPHTHALIMIOE2868 N-HEPTANE 370 14 0.28 C8H9N103 P-AMINOSAL ICYLIC ACID,METHYL ESTER2869 OILS 249 0.25 1.41 A C8H9N103 ORTHOCAINE2870 CYCLOHEXANCNE 302 0.71 C8H9N103 PHENOXYACETIC ACIO,P-AMINO2871 OCTANOL 217 07 0.20 0.20 C8H9N103S1 P-ACETYLBENZENESULFONAMIDE2872 CHCL3 217 07 -0.36 0.24 N C8H9N103S1 P-ACETYL BENZENESULFONAMIDE'2873 OCTANOL 276 1.61 1.61 C8H9N301S1 M-HYDROXYBENZYLIDINETHIOUREA2874 OCTANOL 226 -0.57 -0.57 C8H9N302 1-ACETYL-2-PICOLINOYLHYDRAZINE <6862612875 OCTANOL 255 3.15 3.15 C8H10 BENZENE,ETHYL2876 OCTANOL z 301 3.20 3.20 C8H10 M-XYLENE2877 N-HEPTANE 310 3.54 C8H10 M-XYLENE2878 OCTANOL 301 2.77 2.77 C8H10 O-XYLENE2879 N-HEPTANE 310 3.39 C8H10 0-XYLENE2880 OCTANOL 301 3.15 3.15 C8H10 P-XYLENE2881 N-HEPTANE 310 3.45 C8H10 P-XYLENE2882 OCTANOL 80 1.71 1.71 C8H10CL1N102 0- U-ETHYL- 1-ETHYNYL-3-CHL0R0ALLYL ICARBAMATE2883 OCTANOL 392 2.04 2.04 C8H10N105P1SI 01 METHYL PARATHION2884 CHCL3 392 1.38 0.97 B C8H10N105P1S1 OIMETHYLPARATHION2865 BENZENE 392 1.28 1.44 B C8H10N105P1S1 DIMETHYLPARATHION2886 OCTANOL 392 1.33 1.33 C8H10N106P1 DI METHYLPARA-OXON2887 CHCL3 392 1.33 0.91 B C8H10N106P1 DIMETHYL PARA-0XON2888 BENZENE 392 1.17 1.36 B C6H10N106P1 DIMETHYLPARA-OXON2889 BENZENE 72 1.71 1.73 B C8H10N201 P-NITROSOOIMETHYLANILINE2890 OCTANOL 1 86 0.42 0.42 C8H10N201 UREA,1-METHYL-l-PHENYL2891 DIETHYL ETHER 113 15 -0.67 -0.47 A C8H10N203S1 $U LFANIL ACET AM IDE2892 CHCL3 343 2 -0.66 -0.01 N C8H10N203S1 SU L F AN IL AC ET AM IOE2893 CHCL3 113 15 -0.12 0.48 N C8H10N203S1 SU LFANIL ACET AMIDE2894 CHCL3 393 63 -0. 35 0.27 N C8H10N203S1 SULFANILACETAMIDE2895 BENZENE 343 2 -1.54 -0.14 A C8H10N203S1 SULF ANIL ACETAMIDE2896 I-PENT. ACETATE 343 2 -0.06 -0.24 C8H10N203SI SULFANIL ACET AM IDE2897 CCL4 343 2 -1. 77 -1.72 N C8H10N203S1 SULFANIL ACET AM I DE2898 OCTANOL 186 0.85 0. 85 C8H10N2S1 UREA,1-METHYL-1-PHENYL-2-THIO2899 OCTANOL 218 -0.07 -0.07 C8H10N402 CAFFEINE2900 DIETHYL ETKER 3 -1.30 -0.30 B C8H10N402 CAFFEINE


NO. SOLVENT REF FOOT LOOP LOOP EMPIRICAL NAMENOTE SOL V OCT FORMULA

2901 CHCL3 394 42 1.33 0,91 B C8H10N402 CAFFEINE2902 CHCL3 359 42 1.32 0.86 B C8H10N402 CAFFEINE2903 CHCL3 322 42 1.28 0.87 B C8H10N402 CAFFEINE2904 OILS 371 -0.40 0. 18 B C8H10N402 CAFFEINE2905 OILS 2 12 -1.48 -0.79 B C8H10N402 CAFFEINE2906 OILS 249 -1.13 -0.50 B C8H10N402 CAFFEINE29C7 I-BLTANOL 4 0.08 -0.39 C9H10N402 CAFFEINE2908 I—PENT, ACETATE 395 14 -2.22 C8H10N4G2 CAFFEINE2909 CCL4 234 12 -0.68 C8H10N402 CAFFEINE2910 BENZENE 368 68 -0.16 0.44 B C8H10N402 CAFFIENE2911 OCTANOL 206 27 3.58 3.58 C8H10N406S3 PURINE, 2» 6,8-TRI-METHYL SULFONYL2912 CYCLOHEXANE 325 0.51 C8H1001 2,3-DIMETHYLPHENOL2913 N-HEPTANE 310 0.43 C8H1001 2,3-DIMETHYL PHENOL2914 CYCLOHEXANE 132 0.76 C8H1001 2,4-DIMETHYLPHENOL2915 CYCLOHEXANE 325 0.55 C8H1001 2,4-DIMETHYLPHENOL2916 N-HEPTANE 310 0.40 C8H1001 2,4-DIMETHYLPHENOL2917 CYCLOHEXANE 132 0.77 C8H1001 2,5-DIMETHYL PHENOL2918 CYCLOHEXANE 325 0.57 C8H1001 2,5-DIMETHYLPHENOL2919 N-HEPTANE 310 0.52 C8H10D1 2,5-DIMETHYLPHENOL2920 OCTANOL 261 2.36 2.36 C8H1001 2,6-0IMETHYLPHEN0L2921 DIETHYL ETHER 323 2.53 2.33 A C8H1001 2,6-01 METHYL PHENOL2922 CYCLOHEXANE 132 1.28 C8H1001 2,6-DI METHYLPHENOL2923 CYCLOHEXANE 325 0.93 C8H1001 2,6-01 METHYLPHENOL2924 N-HEPTANE 310 0.82 C8H1001 2,6-DIMETHYLPHENOL2925 CYCLOHEXANE 325 0.20 C8H1001 3,4-DIM ETHYLPHENOL2926 N-HEPTANE 310 0. 10 C8H1001 3,4-rDI METHYL PHENOL2927 OCTANOL 261 2.35 2.35 C8H1001 3,5-DIMETHYLPHENOL2928 CYCLOHEXANE 132 0.54 C8H1001 3,5-DIMETHYLPHENOL2929 CYCLOHEXANE 325 0.27 C8H1001 3,5-01 METHYLPHENOL2930 N-HEPTANE 310 0.21 C8H1001 3,5-DIMETHYL PHENOL2931 OCTANOL 255 1.36 1.36 C8H1001 ETHANOL,2-PHENYL2932 HEXANE 372 -0.39 C8H1001 ETHANOL,2-PHENYL2933 OCTANOL 10 2,40 2.40 C8H1001 M-ETHYLPHENOL2934 CYCLOHEXANE 132 0.43 C8H1001 M-ETHYLPHENOL2935 CYCLOHEXANE 325 0.36 C8H1001 -ETHYLPHENOL2936 CYCLOHEXANE 132 0.83 C8H1001 O-ETHYLPHENOL2937 CYCLOHEXANE 325 0.68 C8H1001 O-ETHYLPHENOL2938 CYCLOHEXANE 132 0.44 C8HL001 P-ETHYLPHENOL2939 CYCLOHEXANE 325 0.37 C8H1001 P-ETHYLPHENOL2940 OILS 324 12 1.79 2. 81 A C8H1001 P-ETHYLPHENOL2941 OILS 327 1.62 2.66 A C8H100L P-ETHYLPHENOL2942 BENZENE 324 45 1.44 2.78 A C8H1001 P-ETHYLPhENOL2943 PARAFFINS 327 0.04 C8H1001 P-ETHYLPHENOL2944 OCTANOL 10 1.60 1.60 C8H1001 M-METHYLBENZYL ALCOHOL2945 OCTANOL 10 1.58 1.58 C8H10O1 P-METHYL8ENZYL ALCOHOL2946 CYCLOHEXANE 358 2.77 C8H1001 PHENETOLE2947 DIETHYL ETHER 332 1.65 1.57 A C8H1002 BENZENE,1,2-DIHYDROXY-4-ETHYL2948 DI-BUTYL ETHER 332 0.88 C8H1002 BENZENE,1,2-01 HYDROXY,4-ETHYL2949 DI-I-PR. ETHER 332 1.39 2.16 C8H10Q2 BENZENE,1,2-01 HYDROXY,4-ETHYL2950 CYCLOHEXANE 358 2.32 C8H1002 BENZENE,1,3-DIMETHOXY2951 OILS 173 2.15 3.14 A C8H1002 BENZENE,1,4-DIMETHOXY2952 OILS 224 2.21 3.20 A C8H1002 BENZENE,1,4-DIMETHOXY2953 OCTANOL 261 1.81 1.81 C8H1002 P-ETHOXYPHENOL2954 OCTANOL 10 1. 10 1.10 C8H1002 P-METHOXYBENZYL ALCOHOL2955 OILS 327 1.26 2.33 A C8H1002 PHENOL,2-METH0XY-4-METHYL/P-METHYLGUAIACOL/2956 PARAFFINS 327 0.71 C8H1002 PHENOL,2-METH0XY-4-METHYL/P-METHYLGUAIACOL/2957 OCTANOL 56 1.16 1.16 C8H1002 2-PHENCXYETHANGL2958 N-BUTYL ACETATE 331 1.21 1.26 C8H1002 RESORCINOL,4,5-0IMETHYL2959 N-BUTYL ACETATE 331 1.64 1.62 C8H1002 RESORCINOL,2,4-DIMETHYL2960 N-BUTYL ACETATE 331 1.94 1.82 C8H1002 RESORCINOL,2,5-DIMETHYL2961 DIETHYL ETHER 323 -0.20 -0.06 A C8H1003 BENZYL ALCOHOL,4-HYDROXY,3-METHOXY2962 DIETHYL ETHER 323 0.74 0.76 A C8H1003 PHENOL,2,6-DIMETHOXY2963 OILS 327 0.57 1.69 A C8H1003 PHENOL,2,6-DIMETHOXY2964 PARAFFINS 327 -0.36 C8H1003 PHENOL,2,6-DIMETHOXY2965 BENZENE 311 6 -0.01 C8H11B103 P-ETHOXYPHENYLBORONIC ACID2966 OCTANOL 373 -2.02 -2.02 C8H11CL1N201 Nl-ETHYLNI COT INAM IDE CHLORIDE2967 DIETHYL ETHER 46 0.78 1.54 8 CSH11N1 BENZYLMETHYLAMINE2968 DIETHYL ETHER 374 0.85 1.61 B C8H11N1 BENZYLMETHYLAMINE2969 XYLENE 46 1.39 2.03 B C8H11N1 BENZYLMETHYLAMINE2970 OCTANOL 10 2.31 2.31 C8H11N1 N,N-DIMETHYLAN ILINE2971 OCTANOL 309 2.62 2.62 C8H11N1 N,N-DIMETHYLANILINE2972 CYCLOHEXANE 337 2.47 C8H11N1 N,N-DIMETHYLANILINE2973 N-HEPTANE 310 1.00 C8H11N1 2,3-DIMETHYLANILINE2974 CYCLOHEXANE 337 1.23 C8H11N1 2,4-DIMETHYLANILINE2975 XYLENE 46 1.18 1.85 B C8H11N1 2,4-DIMETHYLANILINE2976 N-HEPTANE 310 1.10 C8H11N1 2,4-DIMETHYLANILINE2977 CYCLOHEXANE 337 1.22 C8H11NI 2,5-01METHYLANILINE2978 N-HEPTANE 310 1.12 C8H11N1 2,5-DIMETHYLANILINE2979 CYCLOHEXANE 337 1.35 C8H11N1 2,6-DIMETHYLANILINE2980 N-HEPTANE 310 1.21 C8H11N1 2,6-DIMETHYLANILINE2981 XYLENE 46 1.05 1.70 B C6H11N1 3,4-DIMETHYLANILINE2982 N-HEPTANE 310 0.95 C8H11N1 3,4-DIMETHYLAN ILINE2983 CYCLOHEXANE 337 1.18 C8H11N1 3,5-OIMETHYLANILINE2984 OCTANOL 255 1.41 1.41 C8H11N1 ETHYLAMINE,2-PHENYL2965 CHCL3 396 31 1.32 0.91 B C8H11NI ETHYLAMINE,2-PHENYL29 86 N-HEPTANE 396 31 -0.56 C8H11N1 ETHYLAMINE,2-PHENYL2967 OCTANOL 312 2.26 2.26 C8H11N1 N-ETHYLANIL INE29 88 XYLENE 73 1.72 2.36 8 C8H11N1 PYRIDINE,2-METHYL,5-ETHYL2989 TOLUENE 73 1.80 1.95 B C8H11N1 PYRIDINE,2-METHYL,5-ETHYL2990 OCTANOL 9 2.10 2.10 C8H11N1 PYRIDINE,4-PROPYL2991 TOLUENE 188 1.43 1.72 B C8H11N1 PYRIDINE,2,4,6-TRIMETHYL/COLLIDIN/2992 OCTANOL 10 1.56 1.56 C8H11N101 3-DIMETHYLAMINOPHENOL2993 OCTANOL 80 1.09 1.09 C8H11NIG2 0-11-ETHYL-1-VINYL-2-PR0PYNYL) CARBAMATE2994 OILS 381 0.16 1.34 A C8H1LN102 HEXAHYDROPHTHALI MIDE2995 DIETHYL ETHER 113 l.ll 1.09 A C8H11N102S1 BENZENESULFONAMIDE «N-ETHYL2996 CHCL3 113 1.77 2.28 N C8H11N102S1 BENZENE SUL FONAM IDE,N-E THYL2997 DIETHYL ETHER 113 1. 16 1.13 A C8H11N102S1 N,N-DIMETHYLBENZENESULFONAMIDE2998 CHCL3 113 2.69 3.11 N C8H11N102S1 N,N-DIMETHYLBENZENESULFONAMIOE2999 OCTANOL 2 27 -2.14 -2.14 C8H11N3Ü6 6-AZAUR1DINE (NCS 32074MPKA* 6.6313000 '

OCTANOL 397 0.74 0.74 * C8H11N5 ADENINE,9-PROPYL



3001 OCTANOL 341 60 0.49 0.49 , C8H12N2 NtN-DIMETHYL-3-PYR IDYL METHYL AMINE3002 OCTANOL 341 60 0.76 0.76 C8H12N2 N-ETHVL-3-PYRIDVLMETHYLAMINE3003 CHCL3 322 0.88 1.36 N C8H12N201S1 2-METHI0-4-HYDROXYTRIMETHYLENEPYRIMIDINE3004 OCTANOL 56 0.81 0.81 C8H12N202S1 PHENETHYL SULFAMIDE3005 OILS 398 44 0.36 1.52 A C8H12N202S1 2-TH10-5.5-01ETHYLBARBITURIC ACIO/THIOBARBITAL/3006 OCTANOL 80 0.65 0.65 C8H12N203 5,5-01ETHYLBARBITURIC ACID/BARBITAL/VERONAL/30 C7 DIETHYL ETHER 113 16 0.63 0.67 A CBH12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VEROÑAL/3008 CHCL3 399 l -0.14 0.49 N C8H12N203 5.5-DIETHYLBARBITURIC ACIO/BARBITAL/VERONAL/3009 CHCL3 113 -0.07 0.54 N C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3010 CHCL3 254 -0.15 0.45 N C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3011 CHCL3 338 44 0.45 1.03 N C8H12N203 5,5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3012 OILS 82 -0.72 0.54 A C8H12N203 5.5-01ETHYLBARBITURIC AC ID/BARBI TAL/VERONAL/3013 OILS 345 -0.67 0.58 A C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3014 OILS 398 44 -0.58 0.68 A C8H12N203 5,5-01ETHYLBARBITURIC ACIO/BARBITAL/VERONAL/3015 OILS 296 12 -1.22 0.08 A C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3016 OILS 168 -0.57 0.69 A C8H12N203 5,5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3017 OILS 290 -0.96 0.32 A C8H12N203 . 5,5-01ETHYLBARBITURIC ACID/BARBITAL/VERONAL/3018 BENZENE 399 1 -0.77 0.62 A C8H12N203 5.5-DIETHYLBARBITURIC ACIO/BARBITAL/VERONAL/3019 BENZENE 338 44 -1.85 C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3020 I-PENT· ACETATE 399 1 0.58 0.43 C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3021 CCL4 399 1 -1.46 0.62 A C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3022 N-HEPTANE 338 44 -2.15 C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3023 OLEYL ALCOHOL 82 0.14 0.70 C8H12N203 5.5-DIETHYLBARBITURIC ACID/BARBITAL/VERONAL/3024 50SETHER+50I0HF 125 -0.10 0.55 C8H12N203 5.5-DIETHYLBARBITURIC AC ID/BARBITAL/VERONAL/3025 OCTANOL 80 1.73 1.73 C8H1201 CYCLOHEXANOL,1-ETHYNYL3026 DIETHYL ETHER 112 0.29 0.37 A C8H1202 CYCLOH -1,3-DIONE,5.5-DIMETHYL/DIMEDON/3027 CHCL3 112 0. 76 1.30 N C8H1202 CYCLOHEXANE-1, 3-DIONE,5,5-DIMETHYL/OIMEDON/3028 OILS 347 1.42 2.48 A C8H1202 SORBIC ACID,ETHYL ESTER3029 OCTANOL 298 3.99 3.99 C8H12SI1 SILANE, DIMETHYL-PHENYL3030 N-HEPTANE 400 14 -1.15 C8H13N102 ARECOUN3031 OCTANOL 348 -0.04 -0.04 C8H13N102 N-PROPIONYLCYCLOBUTANECARBOXAMIDE3032 OCTANOL 218 1.52 1.52 C8H13N102S1 3,5-THIOMORPHOLINEOIONE,2,2-DIETHYL3033 OCTANOL 134 1.52 1.52 C8H14N401S1 3-ETHYLTHIQ-4-AMINQ-6-I-PR-1.2,4-TRIAZINE-5-0NE3034 OCTANOL 134 1.39 1.39 C8H14N401S1 3-METHI0-4-AMINO-6-I-BU-1,2,4-TRIAZINE-5-0NE3035 OCTANOL 134 1.70 1.70 C8H14N401S1 3-MET 10-4-AMIN0-6-T-BU-1,2,4-TRIAZINE-5-0NE3036 CHCL3 285 2.97 4.20 A C8H1402 6-METHYL-2,4-HEPTANEOIONE/I-VALERYLACETONE/3037 OCTANOL 255 0.55 0.55 C8H1403 HEPTANOIC ACID, 6-KETO METHYL ESTER3038 DIETHYL ETHER 212 0.67 0.70 A C8H1404 SUBERIC ACID3039 DIETHYL ETHER 194 0.47 0.54 A C8H1404 SUBERIC ACID3040 N-BUTANOL 194 0.92 0.80 C8H1404 SUBERIC ACID3041 ETHYL ACETATE 194 0.70 0.70 C8H1404 SUBERIC ACID3042 CYCLOHEXANONE 194 0.85 C8H1404 SUBERIC ACID3043 2-BUTANQNE 194 0.68 0.72 C8H1404 SUBERIC ACID3044 ME-I-BUT.KETONE 194 0.68 0.74 C8H1404 SUBERIC ACID3045 OCTANOL 56 -0.29 -0.29 C8H1406 TARTARIC ACID,DIETHYL ESTER3046 DIETHYL ETHER 3 -0. 19 -0.05 A C8H1406 TARTARIC ACID,DIETHYL ESTER3047 DIETHYL ETHER 401 -0.35 -0.19 A C8H1406 TARTARIC ACID,DIETHYL ESTER3048 I-OCTANOL 353 -1.38 C8H15K102 POTASSIUM OCTANOATE3049 OCTANOL 260 0.67 0.67 C8H15N101 2-AZACYCL0N0NAN0NE3050 DIETHYL ETHER 3 -1.28 -0.28 B C8H15N101 TROPINE3051 I-BUTANOL 4 0.49 0.21 C8H15N101 TR0P1NE3052 CHCL3 67 -0.77 C8H15N103 O-ISOLEUCINE,ACETYL3053 CHCL3 67 -0. 84 C8H15N103 D-LEUCINE,ACETYL3054 CHCL3 67 -0.70 C8H15N103 NORLEUCINE,ACETYL3055 OCTANOL 260 1.44 1.44 C8H15N1S1 2-AZACYCLONONANTHIONE3056 OCTANOL 227 -1.45 -1.45 C8H15N307 STREPTOZOTOCIN (NCS 8599813057 I-OCTANOL 353 -1.38 C8H 15NA102 SODIUM OCTANOATE3058 PARAFFINS 241 -0.57 C8H16N2S1 N-AMYLETHYLENETHIOUREA3059 N-HEPTANE 139 31 0.63 C8H1602 OCTANO IC ACID3060 CHCL3 402 46 -0.92 CSH17CL2N102 DI-I-PROPYLAMMONIUM-DICHLOROACETATE3061 BENZENE 402 46 -1.77 C8H17CL2N102 DI-I-PROPYLAMMONIUM-DICHLOROACETATE3062 I-BUTANOL 4 1.99 2.29 C8H17N1 2-PROPYLPIPERIDINE/CONIINE/3063 XYLENE 46 1.95 2.61 B C8H17N1 2-PROPYLPIP ERIDINE/CONI INEZ3064 OCTANOL 218 1.81 1.81 C8H17N1Q1S1 PROPI0NAMIDE.2-BUTYLTH10-2-METHYL3065 OILS 271 1.79 1.92 B C8H18F103P1 DIBUTYLFLUOROPHOSPHATE3066 CCL4 271 2.01 1.77 B C8H18F103P1 DIBUTYLFLUOROPHOSPHATE3067 DIETHYL ETHER 378 44 -1.00 0.06 B C8H18N202 N-METHYLCARBAMIC ACID,DIETHYLAMINOETHYL ESTER3068 OCTANOL 5 3.15 3.15 C8H180L OCTANOL3069 OILS 201 1.77 2.80 A C8HL8Q1 OCTANOL3070 DIETHYL ETHER 2 0.04 0.15 A C8H1803 DIETHYLENE GLYCOL,MONOBUTYL ETHER3071 OILS 2 -0.92 0.40 A C8H1803 DIETHYLENE GLYCOL,MONOBUTYL ETHER3072 OILS 173 0.72 1.04 C8H1804S2 2» 2-BIS(ETHYLSULFONYL1 BUTANE/TRIONAL/3073 OILS 168 0.66 0.98 B C8H1804S2 2» 2-BIS(ETHYLSUL FONYL1 BUTANE/TRIONAL/3074 OILS 214 0.65 0.97 B C8H1804S2 2,2-BIS(ETHYL SULFONYL1BUTANE/TRIONAL/3075 DIETHYL ETHER 3 -2.62 -2.18 A C8HL805 TETRAETHYLENE GLYCOL3076 I-BUTANOL 4 -0.62 -1.38 C8H1805 TETRAETHYLENE GLYCOL3077 DIETHYL ETHER 3 2.52 3.04 B C8H19N1 OI-I-BUTYLAMINE3078 I-BUTANOL 4 2.38 2.84 C8H19NI 0I-I-8UTYLAMINE3079 OCTANOL 218 2.68 2.68 C8H19N1 OIBUTYLAMINE3080 I-BUTANOL 4 2.35 2.90 C8H19N1 OCTYLAMINE3081 CCL4 135 2.63 2.33 B C8H1902P1S2 PHOSPHOROOITHIOT IC ACID.DI-I-BUTYL30 82 I-PENT· ACETATE 135 2.23 2.13 C8H1902P1S2 PHOSPHORODITHIOTIC ACID.DI-N-BUTVL3063 CCL4 135 2.52 2.26 B C8H1902P1S2 PHOSPHOROOITHIOTIC ACID.OI-N-BUTYL3084 ME-I-BUT.KETONE 135 2.54 2.27 C8H1902P1S2 PHOSPHOROOI IOTIC ACID.DI-N-BUTVL3065 OCTANOL 56 2.03 2.03 C8H1902S2 ET HYLPHOSPHONATE.O-ET-S-(2-ET-THIOETHYL)3086 DI-BUTYL ETHER 236 17 1.04 C8H1904P1 DI-I-BUTYL PHOSPHATE3087 CHCL3 50 0.24 1.44 A C8H1904P1 DIBUTYL PHOSPHATE3088 CHCL3 403 0.34 1.53 A C8H1904P1 01 BUTYL PHOSPHATE3089 BENZENE 50 -0.42 C8H1904P1 DIBUTYL PHOSPHATE3090 BENZENE 404 -0.42 1.00 A C8H1904P1 DIBUTYL PHOSPHATE3091 TOLUENE 404 -0.70 0.94 A C8H1904P1 01 BUTYL PHOSPHATE3092 NITROBENZENE 50 -0.14 C8H19Q4PL 0I8UTYL PHOSPHATE3093 CCL4 50 -1.44 0.63 A C8H1904P1 DIBUTYL PHOSPHATE3094 DI-BUTYL ETHER 50 -0.14 C8H1904P1 DIBUTYL PHOSPHATE3095 DI-BUTYL ETHER 236 17 1.18 C8H1904P1 DIBUTYL PHOSPHATE3096 DI-I-PR. ETHER 50 0.52 1.15 C8H1904 PI DIBUTYL PHOSPHATE3097 HEXANE 50 -2.34 C8H1904 PI 01 BUTYL PHOSPHATE3098 ME-I-BUT.KETONE 50 1.36 1.19 C8H1904 PI DIBUTYL PHOSPHATE3099 S-PENTANOLS 2 74 2.21 C8H1904P1 DIBUTYL PHOSPHATE3100 PARAFFINS 50 -1.96 C8H1904P1 DIBUTYL PHOSPHATE



3101 PARAFFINS 404 -1.96 C8H1904P13102 DIETHYL ETHER 236 17 1.62 C8H1904P13103 ME-I-BUT.KETONE 236 17 1.45 1,28 C8H1904P13104 CHCL3 405 46 -2.52 C8H20CL1N13105 OCTANOL 297 46 -2.82 -2.82 C8H20IINI3106 NITROBENZENE 92 46 -1.65 C8H20IINI31C7 I-BUTANOL 184 -1.14 C8H21N1053108 OCTANOL 235 2.85 2.85 C9H4CL3N102S13109 OLEYL ALCOHOL 406 3.13 3,70 C9H4CL3N102SI3110 CYCLOHEXANE 379 19 -1.15 C9H4F3N33111 CHCL3 407 14 1.58 C9H5CL1I1N1013112 HEXANE 299 0.58 C9H5CL1N43113 CYCLOHEXANE 379 19 1.18 C9H5CL2F3N23114 CYCLOHEXANE 379 19 -0.07 C9H6CL1F3N23115 OCTANOL 216 2.73 2.73 C9H6CL1N13116 OCTANOL 268 2.33 2.33 C9H6CL1N13117 CHCL3 407 14 1.12 C9H6CL1N1013119 OCTANOL 302 1.56 1.56 C9H6CLÍN1033119 OCTANE 408 2.63 C9H6N1S13120 OCTANOL 216 1.86 1,86 C9H6N2023121 OCTANOL 216 1.84 1.84 C9H6N2023122 OCTANOL 216 1.82 1,82 C9H6N2023123 OCTANOL 216 1.40 1,40 C9H6N2023124 HEXANE 299 0.21 C9H6N43125 OCTANOL 218 1.39 1.39 C9H6023126 CYCLOHEXANE 304 0.48 C9H6023127 OILS 173 1.21 1,42 8 C9H6023128 OCTANOL 218 0.61 0,61 C9H6023129 OCTANOL 409 0.36 0,36 C9H6023130 CYCLOHEXANE 304 -0.12 C9H6023131 DIETHYL ETFER 3 1.04 1,03 A C9H6063132 I-BUTANOL 4 1.48 1.57 C9H6063133 CYCLOHEXANE 141 2.46 C9H7CUN2043134 OCTANOL 302 1.07 1,07 C9H7CL1053135 CYCLOHEXANE 141 3.36 C9H7CL2N1023136 CYCLOHEXANE 141 4.40 C9H7CL2N1023137 CYCLOHEXANE 141 3.61 C9H7CL2N2023138 CYCLOHEXANE 379 19 -0.48 C9H7F3N23139 OCTANOL 10 2.62 2,62 C9H7F3023140 OCTANOL 10 2.36 2.36 C9H7F3033141 CYCLOHEXANONE 302 3.42 C9H7F3033142 CYCLOHEXANOL 302 2.72 C9H7F3033143 OCTANOL 10 2.86 2.86 C9H7F303S13144 OCTANOL 10 2.48 2,48 C9H7F3043145 OCTANOL 10 2.19 2,19 C9H7F305S13146 CYCLOHEXANE 141 1.53 C9H7N13147 OCTANOL 255 2.03 2.03 C9H7N13148 OCTANOL 309 2.06 2.06 C9H7N13149 CYCLOHEXANE 280 1.26 C9H7NI3150 XYLENE 46 1.14 1,81 B C9H7N13151 OCTANOL 186 2.08 2,08 C9H7N13152 CYCLOHEXANE 280 l.ll C9H7NL3153 OCTANOL 65 1.26 1.26 C9H7N1013154 OCTANOL 410 1.96 1,96 C9H7N1013155 OCTANOL 349 2.02 2.02 C9H7N1G13156 CHCL3 411 2.60 1.90 8 C9H7N1013157 CHCL3 412 2.64 2.06 B C9H7N1013158 N-BUTANOL 410 1.67 1. 81 C9H7N1013159 TOLUENE 410 2.21 2.26 B C9H7N1013160 PRIM. PENTANOLS 410 1.79 1.96 C9H7N1013161 I-PENT. ACETATE 410 2.24 2.14 C9H7N1013162 CCL4 412 2.06 1.89 B C9H7N1013163 ME-I-BUT.KETONE 410 2.13 1.90 C9H7N1013164 Q-OICL· BENZENE 410 2.48 C9H7N1013165 OCTANOL 10 1.18 1.18 C9H7N1023166 CYCLOHEXANE 304 0.67 C9H7N1023167 OCTANOL 10 0.93 0.93 C9H7N1033168 OCTANOL 10 0.95 0.95 C9H7N1033169 CYCLOHEXANE 141 1.41 C9H7N1043170 CHCL3 413 2.51 1.94 B C9H7N1SI3171 BENZENE 413 2.20 2.08 B C9H7N1S13172 CCL4 413 1.91 1.76 B C9H7N1S13 3 OCTANE 413 1.02 C9H7N1Sl3174 OCTANOL 283 2.92 2,92 C9H83175 CYCLOHEXANE 141 3.01 C9H8BR1N1Q23176 CYCLOHEXANE 141 3.05 C9H8BR1N1023177 CYCLOHEXANE 141 2.63 C9H8CL1N1023178 CYCLOHEXANE 141 2.97 C9H8CL1N1023179 CYCLOHEXANE 141 3.31 C9H8CL1N1023180 OCTANOL 235 2.35 2.35 C9H8CL3N102S13181 OLEYL ALCOHOL 406 2.15 2.72 C9H8CL3N102S13182 OLEYL ALCOHOL 406 1.65 2.22 C9H8CL3N103S13183 OLEYL ALCOHOL 406 0.85 1.42 C9H8CL3N103SI3184 CYCLOHEXANE 141 2.47 C9H6F1N1023185 CYCLOHEXANE 141 2.57 C9H8F1N1Q23186 CYCLOHEXANE 141 2.67 C9H8FLN1023187 OCTANOL 384 2.37 2.37 C9H8F3N1023188 OILS 382 24 3.99 4.82 A C9H8I2033189 OILS 382 24 2.30 3.28 A C9H8I2043190 OCTANOL 216 1.16 1.16 C9H8N23191 OCTANOL 216 1.79 1.79 C9H8N23192 HEXADECANE 314 -1.78 C9H8N23193 OECANE 314 -1.78 C9H8N23194 CYCLOHEXANE 280 1.28 C9H8N23195 OCTANOL 384 1.11 l.il C9H8N2023196 OCTANOL 384 0.97 0.97 C9H8N2023 L97 OCTANOL 384 0.95 0.95 C9H8N2023198 OCTANOL 216 0. 36 0.36 C9H8N202S13199 CYCLOHEXANE 141 1.52 C9H8N2043200 CYCLOHEXANE 141 1.59 C9H8N204

NAME

01 BUTYL PHOSPHATEOCTYL PHOSPHATEOCTYL PHOSPHATETETRAETHYLAMMONIUM CHLORIDETETRAETHYLAMMONIUM IODIDETETRAETHYLANMONIUM IODIDETETRAETHANOLAMMON IUM HYDROXIDEN-ITRICHLOROMETHYLTHIOIPHTHALIMIDE/FOLPET/PHALTAN/N-TRICLMETHIOPHTHALIMIOE/PHALTAN/2-TRIFLUOROMETHYL-5-CYANO-BENZIMIDAZOLEa-QUINOLINOL·5-CHLORO-7-IODOCARBONYL CYAN IDE,M-CHLORO-PHENYLHYDRAZONE2-TRIFLUOROME-4,6-DICL-5-ME-BENZIMIDAZOLE2-TRIFLU0R0ME-6-CL-5-ME-BENZIMIDAZOLE6-CHLQROQUINOLINE8-CHLOROQUINOLINE8-QUINOLINOL,5-CHLOROPHENOXYACETIC ACID,3-CYAN0-4-CHL0R0QU INOLINE,5-8R0M0,8-MERCAPTO5- NITR0QUIN0LINE6- NITROQUINOLINE7- NITRQQUINQLINE8- NITROQUINOLINECARBONYL CYANIDE,PHENYLHYDRAZONECOUMARINCOUMARINCOUMARIN1.3- INOANDIONE1.3- INOANEDIONE1.3- INCANEDIONEBENZENE,1,3,5-TRICARBOXYLIC ACIDBENZENE,1,3,5-TRICARBOXYLIC ACIDSTYRENE,2-CHLORO,5-NITRO,B-NI TRO,B-METHYLPHENOXYACETIC AC ID,3-CARB0XY-4-CHL0R0STYRENE,3,4-DICHL0R0,ß- I TRO,B-METHYLSTYRENE,2,6-DICHL0R0,B-NI TRO,B-METHYLSTYRENE,2,4-DICHLORO,B-NI TRO,B-METHYL2-TRIFLUOROME-5-METHYL BENZ IMIDAZOLEM-TRIFLUOROMETHYLPHENYLACETIC ACIDM-TRIFLUORQMETHYLPHENOXYACETIC ACIDM-TRIFLUOROMETHYLPHENOXYACETIC ACIDM-TRIFLUOROMETHYLPHENOXYACETIC ACIDM-TRIFLUOROMETHYLTHIOPHENOXYACE TIC ACIDM-TRIFLUOROMETHOXYPHENOXYACETIC AC IDM-TRIFLUOROMETHYLSULFONYLPHENOXYAC ETIC ACIDCINNAMONITRILEQUINOLINEQUINOLINEQU INCLINEQUINOLINEI-QUINOL INE1- QUINOLINE2- QUINGLINÜL8-QUINCLINOL8-QUINOLINOL8-QUINOLINOL8-QUINOLINOL8-QUINOLINOI8-QUINOLINOL8-QUINOLINOL8-QUINOLINOL8-QUINOLINOL8-QUINCLINOL8-QUINOLINOLM-CYANOPHENYLPHENYLACETIC ACIDPHTHALIMIOE,N-METHYLPHENOXYACETIC ACI0,4-CYAN0PHENOXYACETIC ACI0.3-CYAN0STYRENE,3,4-0I0XYMETHYLENE,B-NITRO8-QUIN0LINETHI0L8-QUINOLINETHIOL8-QUINOLINETHIOL8-QUIN0LINETHI0LINDENESTYRENE,2-BROMO,B-NITRO,B-METHYLSTYRENE,3-8ROMO,B-NITRO,B-METHYLSTYRENE,3-CHLORO,B-NI TRO,B-METHYLSTYRENE,4-CHL0R0,B-NITRO,B-METHYLSTYRENE,2-CHLORO,B-NI TRO,B-METHYLCAPTANN-(TRICLMETHIOI-TETRAHYDROPHTHALIMIDE/CAPTANZN-TRICHLMETHlO-3,6-END0X0HEXAHY0R0PHTHALI MIDEN-TRICLMETHIO-4,5-EPOXYHEXAHYDROPHTHALI IDESTYRENE,4-FLU0R0,B-NI TRO,B-METHYLSTYRENE,3-FLUORO,B-NITRO,B-METHYLSTYRENE,2-FLUORO,ß- I TRO,B-METHYLN-METHYL-3-TRIFLUOROMETHYLPHENYLCARBAMATEBENZOIC ACID,4-OH,3,5-OI-IOOO,ETHYL ESTERBENZOIC ACID,3,5-DI-IQD0,4-0H,B-HYDR0XYETHYL ESTER5-AMINOQUINOLINE8-AM IÑOQUINOLINEO-PHENYLENEO I AMINE0-PHENYLENEDIAMINEQUINOLINE,3-AMINON-METHYL-2-CYAN0PHENYLCARBAMATEN-METHYL-3-CYAN0PHENYL CARBAMATEN-MET HYL-4-CYANOPHENYLCARBAMATE8-SULFGNAMIDOQUINCLINESTYRENE,2-NI TRO,B-NI TRO,B-METHYLSTYRENE,4-NITRO,B-NI TRO,8-METHYL



3201 CYCLOHEXANE 141 1.62 C9H8N204 STYRENE,3-NITRO,B-NITRO.B-METHYL3202 OCTANOL 238 1.88 1.88 C9H801 ACRYLOPHENONE3203 CYCLOHEXANE 304 0.96 C9H801 1-INDANONE3204 OCTANOL 218 2.13 2.13 C9H802 CINNAMIC ACID/TRANS/3205 CHCL3 149 1.20 2.31 A C9H802 CINNAMIC ACID/TRANS3206 CHCL3 29 12 1.97 3.01 A C9H802 CINNAMIC ACID/TRANS/32C7 XYLENE 46 0.15 1.97 A C9H802 CINNAMIC ACID/TRANS/3208 TOLUENE 29 12 1.60 2.98 A C9H802 CINNAMIC ACID/TRANS/3209 ME-I-BUT.KETONE 149 2.33 2.08 C9H802 CINNAMIC ACID/TRANS/3210 OCTANOL 268 3.25 3.25 C9H802S1 5,7-DIMETHYL-2-0XO-l,3-BENZOXATHIOL3211 OCTANOL 186 1.23 1.23 C9H804 ACETYLSALICYLIC ACl0/ASP IR IN/3212 OCTANOL 218 1.19 1.19 C9H804 ACETYLSALICYLIC AC 10/ASPIRIN/3213 DIETHYL ETHER 46 1.15 1.13 A C9H804 ACETYLSALICYLIC AC 10/ASPIRIN/3214 CHCL3 29 0.26 1.45 A C9H804 ACETYLSALICYLIC AC 10/ASPIRIN/3215 CHCL3 2 54 0.30 1.46 A C9H804 ACETYLSALICYLIC AC ID/ASPIRIN/3216 XYLENE 46 -0.57 1.16 A C9H804 ACETYLSALICYLIC AC 10/ASPIRIN/3217 TOLUENE 29 -0.49 1.12 A C9H804 ACETYLSALICYLIC ACIO/ASPIRIN/3218 N-HEPTANE 254 -1.52 C9H804 ACETYLSALICYLIC ACID/ASPIRIN/32 19 OCTANOL 10 1. 14 1.14 C9H804 M-CARBOXYPHENYLACETIC ACID3220 DIETHYL ETHER 414 0.40 0.46 A C9H804 HOMOPHTHALIC ACID3221 OCTANOL 10 1.83 1.83 C9H804 ISOPHTHALIC ACID,METHYL ESTER3222 OCTANOL 10 1.11 1.11 C9H805 PHENOXYACETIC AC ID,M-CARBOXY3223 CYCLOHEXANOL 302 1.75 C9H805 PHENOXYACETIC AC 10,M-CARBOXY3224 OCTANOL 255 1.72 1.72 C9H9N1 BENZYLACETONITRILE3225 OCTANOL 302 1.66 1.66 C9H9N1 BENZYLACETONITRILE3226 OCTANOL 309 2.60 2.60 C9H9N1 INDOLE, 3-METHYL3227 OCTANOL 309 2.68 2.68 C9H9N1 INDOLE, 5-METHYL3228 CYCLOHEXANE 304 -2.21 C9H9N101 CINNAMAMIDE3229 OCTANOL 141 2.52 2.52 C9H9N102 STYRENE,B-METHYL-B-NITRO3230 CYCLOHEXANE 141 2.69 C9H9N102 STYRENE,B-METHYL-B-NITRO3231 OCTANOL 141 26 2.28 2.28 C9H9NL02 STYRENE,4-METHYL-B-NI TRO3232 CYCLOHEXANE 141 2.40 C9H9N102 STYRENE,2-METHYL,B-NI TRO3233 CYCLOHEXANE 141 2.42 C9H9N102 STYRENE,4-METHYL,B-NITRO3234 OCTANOL 56 1.88 1.88 C9H9N103 O-AMINOBENZOIC ACID,N-ACETYL3235 DIETHYL ETHER 3 -0.41 -0.25 A C9H9N103 GLYCINE,N-BENZOYL/HIPPURIC ACID/3236 DIETHYL ETHER 46 -0.22 -0.07 A C9H9N103 GLYCINE,N-BENZOYL /HIPPURIC ACID/3237 OCTANOL 141 2.30 2.30 C9H9N103 STYRENE,3-METHOXY-B-NI TRO3238 CYCLOHEXANE 141 1.73 C9H9N103 ST YRENE,4-METHOXY,B-NI TRO3239 CYCLOHEXANE 141 1.89 C9H9N103 STYRENE,3-METHOXY,B-NI TRO3240 CYCLOHEXANE 141 2.15 C9H9N103 STYRENE,2-METHOXY,B-NI TRO3241 OCTANOL 141 1.88 1.88 C9H9N104 STYRENE,4-HYDROXY-3-METHOXY-B-NI TRO3242 CYCLOHEXANE 141 0.04 C9H9N104 STYRENE,4-HYDROXY,3-METHOXY,B-NI TRO3243 OCTANOL 393 63 0.35 0.35 C9H9N302S2 SULFATHIAZOLE3244 OCTANOL 56 0.05 0.05 C9H9N302S2 SULFATHIAZOLE3245 DIETHYL ETHER 342 -0.72 0.21 6 C9H9N302S2 SULFATHIAZOLE3246 DIETHYL ETHER 113 15 -0.99 -0.03 B C9H9N302S2 SULFATHIAZOLE3247 CHCL3 343 2 -0.82 -0.16 N C9H9N302S2 SULFATHIAZOLE3248 CHCL3 113 15 -0.75 -0.09 N C9H9N302S2 SULFATHIAZOLE3249 CHCL3 326 -0.87 -0.21 N C9H9N302S2 SULFATHIAZOLE3250 CHCL3 344 44 -0.80 -0.14 N C9H9N302S2 SULFATHIAZOLE3251 CHCL3 393 63 -0.73 -0.68 N C9H9N302S2 SULFATHIAZOLE3252- CHCL3 415 44 -0.74 -0.08 N C9H9N302S2 SULFATHIAZOLE3253 BENZENE 343 2 -0. 96 0.43 A C9H9N302S2 SULFATHIAZOLE3254 I-PENT. ACETATE 343 2 -0.28 -0.47 C9H9N302S2 SULFATHIAZOLE3255 CCL4 343 2 -1.57 0.54 A C9H9N302S2 SULFATHIAZOLE3256 N-HEPTANE 415 44 -4.60 C9H9N302S2 SULFATHIAZOLE3257 OCTANOL 235 3.23 3.23 C9H10 ALLYLBENZENE3258 OCTANOL 9 3.35 3.35 C9H10 1-PROPENE,1-PHENYL3259 HEXANE 391 0.58 C9H10CL1N102 N-METHYL CARBAMATE,3-METHYL,4-CHL0R0PHENYL3260 OCTANOL 3 84 2.57 2.57 C9H10CL1N102 N-METHYL-3-METHYL-4-CHL0R0PHENYLCARBAMATE3261 N-HEPTANE 416 14 0.49 C9H10CL1N103 P-AMINOSALICYL1C AC ID,2-CHLOROETHYL ESTER3262 OLEYL ALCOHOL 406 2.40 2.97 C9H10CL3N102S1 N-TRICLMETHIQHEXAHYDROPHTHALIMIDE3263 CHCL3 306 0,48 1.60 A C9H10I IN104S1 N-(P-IOOOBENZENESULFONYL)ALANINE3264 CCL4 306 12 -1.40 0.65 A C9H10I1N104S1 N-(P-IOOOBENZENESULFONYL>ALANINE3265 CLCH2CH2CL 306 0.74 C9H10I1N104SI N-(P-1OOOBENZENESULFON YL)ALANINE3266 DIETHYL ETHER 306 0.62 0.70 A C9H10I1N105S1 N-(P-I000BENZ ENESULFONYL)SERINE3267 CHCL3 306 12 -1.30 0.04 A C9H10I1N105S1 N-(P-I000BENZENESULFONYL)SERINE3268 ETHYL ACETATE 306 1.34 1.49 A C9H10I1N105S1 N-(P-IOOOBENZENESULFONYL)SERINE3269 CLCH2CH2CL 306 -0. 82 C9H10I1N105S1 N-(P-IOOOBENZENESULFONYL)SERINE3270 OCTANOL 206 2.35 2.35 C9H10N2 BENZIMIDAZOLE,5,6-OIMETHYL3271 OCTANOL 10 0.26 0.26 C9H10N204 PHENOXYACETIC AC ID,3-UREIDO3272 OCTANOL 56 0. 54 0.54 C9H10N402S2 SULFAMETHIZOLE3273 CHCL3 343 a -0.05 0.53 N C9H10N402S2 SULFAMETHIZOLE3274 CHCL3 415 44 -0.43 0.21 N C9H10N402S2 SULFAMETHIZOLE3275 BENZENE 343 2 -1.77 -0.36 A C9H10N402S2 SULFAMETHIZOLE3276 t-PENT. ACETATE 343 2 0.34 0.18 C9H10N402S2 SULFAMETHIZOLE3277 CCL4 343 2 -1.82 0.33 A C9H10N402S2 SULFAMETHIZOLE3278 N-HEPTANE 415 44 -3.83 C9H10N402S2 SULFAMETHIZOLE3279 OCTANOL 218 2.94 2.94 C9H1001 ALLYLPHENYL ETHER3280 OCTANOL 56 1.95 1.95 C9H1001 CINNAMYL ALCOHOL3281 CYCLOHEXANE 325 0.61 C9H1001 4-INDANOL3282 CYCLOHEXANE 325 0.48 C9H1001 5-INDANOL3283 OCTANOL 255 1.44 1.44 C9H1001 2-PR0PAN0NE,1-PHENYL3284 OCTANOL 255 1.96 1.96 C9H1002 ACETIC ACID,BENZYL ESTER3285 CHCL3 254 0.71 1.83 A C9H1002 P-HYDR0XYPR0P10PHEN0NE3286 N-HEPTANE 254 -0.92 C9H1002 P-HYDROXYPROPIOPHENONE3287 OCTANOL 10 1.95 1.95 C9H1002 M-METHYLPHENYLACETIC ACID3288 OCTANOL 10 1.86 1.86 C9H1002 P-METHYLPHENYLACETIC ACID3289 OCTANOL 255 1.83 1.83 C9H1002 PHENYLACETIC ACID,METHYL ESTER3290 OILS 362 0.51 1.68 A C9H1002 A—PHENYLPROP IONIC ACID*3291 OILS 385 0.75 1.91 A C9H1002 A-PHENYLPROP ION IC ACID3292 OCTANOL 255 1.84 1.84 C9H1002 B-PHENYLPROP IONIC ACID3293 CHCL3 46 1.10 2.22 A C9H1002 B-PHENYLPROP IONIC ACID3294 OILS 361 0.72 1.91 A C9H1002 B-PHENYLPROP IONIC ACID3295 OILS 417 0.82 1.92 A C9H1002 S-PHENYL PROPIONIC ACID3296 XYLENE 46 0.46 2.29 A C9H1002 B-PHENYLPROPIONIC ACID3297 DIETHYL ETHER 248 1.34 1.29 A C9H1003 BENZALDEHYDE,3-ETH0XY->-HY0R0XY/ETHYL VANILLIN/3298 CYCLOHEXANE 248 0.03 C9H1003 BENZAL CEHYDE,3-ETH0XY->-HYDR0XY/ETHYL VANILLIN/3299 BENZENE 248 1.43 2.81 A C9H1003 BENZALDEHYDE,3-ETHOXY-4-HY0R0XY/ETHYL VANILLIN/3300 CLCH2CH2CL 248 1.86 C9H1003 BENZAL DEHYOE,3-ETH0XY-4-HYDR0XY/ETHYL VANILLIN/


NO# SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOLV OCT FORMULA

3301 OCTANOL 56 2.47 2.47 C9H10033302 OCTANOL 10 1.50 1.50 C9H10033303 OCTANOL 10 1.42 1.42 C9H10033304 OILS 383 0.45 1.63 A C9H10033305 OCTANOL 10 1.78 1.78 C9H10033306 OCTANOL 10 2.10 2.10 C9H100333C7 OCTANOL 268 19 1.86 1.86 C9H10033308 CYCLOHEXANONE 302 2.46 2.46 C9H10033309 CYCLOHEXANOL 302 2.05 2.05 C9H10033310 OCTANOL 10 1.90 1.90 C9H1003S13311 OILS 173 0.86 1.98 A C9H10043312 OCTANOL 10 0.93 0.93 C9H10043313 OCTANOL 10 1.23 1.23 C9H10043314 OCTANOL 10 1.38 1.38 C9H10043315 CYCLOHEXANONE 302 2.40 C9H10043316 CYCLOHEXANOL 302 1.80 C9H10043317 OCTANOL 10 0.06 0.06 C9H1004SI3318 OI ETHYL ETHER 323 1.07 1.05 A C9H10053319 OCTANOL 10 0.01 0.01 C9H1005S13320 CYCLOHEXANOL 302 0.88 C9H1005S13321 OCTANOL 255 3.72 3,72 C9H11BR13322 OCTANOL 255 3.55 3.55 C9H11CL13323 HEXANE 391 1.41 C9H11CL3N103P13324 OCTANOL 255 2.95 2# 95 C9H11F13325 OCTANOL 226 -1.38 -1,38 C9H11F1N2053326 OCTANOL 56 3.90 3.90 C9H11113327 BENZENE 72 0.18 1.55 A C9HI1N10L3328 OCTANOL 255 0.91 0.91 C9H11N1013329 OILS 173 -0.20 1,01 A C9H11N1023330 OILS 224 0.30 1.47 A C9H11N1023331 OCTANOL 349 2.57 2.57 C9H11N1023332 I-PENT. ACETATE 418 3 2.50 2.41 C9H11N1023333 OLEYL ALCOHOL 390 44 1.61 2.15 C9H11N1023334 OCTANOL 186 2.30 2.30 C9H11N1023335 OILS 173 1.99 3,00 A C9H11N10233 36 OILS 224 2.18 3.26 A C9H11N1023337 OCTANOL 276 0.98 0.98 C9H11N1023338 OCTANOL 2 76 1.14 1.14 C9H11N1023339 HEXANE 391 0.04 C9H11N1023340 OCTANOL 384 1.70 1.70 C9H11N1023341 OCTANOL 384 1.46 1.46 C9H11N1023342 OCTANOL 384 1.66 1.66 C9H11N1023343 OCTANOL 56 -1.43 -1.43 C9H11N1023344 OCTANOL 384 1.92 1.92 C9H1LN102S13345 N-HEPTANE 370 14 0.98 C9H11N1033346 OCTANOL 384 0.81 0.81 C9H11N1033347 OCTANOL 384 1.30 1.30 C9HUN1033348 OCTANOL 384 1.20 1.20 C9H11N1033349 OCTANOL 56 -2.26 -2.26 C9HUN1033350 N-HEPTANE 370 14 -0.82 C9HUNI043351 OCTANOL 56 3.66 3.66 C9H123352 OCTANOL 298 3.66 3.66 C9H1233*3 OCTANOL 255 3.68 3.68 C9H123354 OCTANOL 218 3. 57 3.57 C9H123355 BENZENE 311 6 -1.15 C9H12BIM043356 BENZENE 311 6 -2.41 C9H12B1N1Q43357 CHCL3 396 31 2.31 1.75 B C9H12CL1N13358 N-HEPTANE 396 31 0.96 C9H12CL1N13359 N-BUTANOL 295 52 0.00 -0.51 C9H12CLLN1023360 N-BUTANOL 295 52 -0.25 -0.86 C9H12CLIN1033361 OCTANOL 341 60 0.17 0. 17 C9H12N23362 OCTANOL 186 27 0.98 C9H12N2013363 OCTANOL 218 1.02 1.02 C9H12N2013364 N-HEPTANE 419 -2.52 C9H12N2013365 N-HEPTANE 419 -2.16 C9H12N2013366 N-HEPTANE 419 -1.85 C9H12N2013367 N-HEPTANE 419 -1.89 C9H12N2013368 CHCL3 399 1 2.49 2.97 N C9H12N202S13369 I-PENT. ACETATE 399 1 2.92 2.85 C9H12N202S13370 CCL4 399 1 1.36 3.02 A C9H12N202S13371 OCTANOL 399 0.95 0.95 C9H12N2033372 CHCL3 399 1 0.12 0.69 N C9HL2N2033373 BENZENE 399 1 -0.51 0.87 A C9H12N2033374 I-PENT. ACETATE 399 l 0.98 0.84 C9H12N2033375 CCL4 399 1 -1.20 0.84 A C9H12N2033376 N-BUTANOL 420 37 -0.80 -1.62 C9H12N2063377 N-BUTANOL 253 36 -0.92 -1.79 C9H12N2063378 CCL4 234 12 0.74 C9H12N4033379 CYCLOHEXANE 132 0.89 C9H12013380 CYCLOHEXANE 325 0.73 C9H12013381 CYCLOHEXANE 325 0.74 C9H12013382 CYCLOHEXANE 325 0.97 C9H12013383 CYCLOHEXANE 325 1.01 C9H12013384 CYCLOHEXANE 325 1.02 C9H12013385 CYCLOHEXANE 325 1.06 C9H12QI3386 OCTANOL 255 1,88 1.88 C9H12013387 HEXANE 372 0.08 C9H12013388 CYCLOHEXANE 325 0.83 C9H12013389 CYCLOHEXANE 325 1.18 C9H12013390 CYCLOHEXANE 133 1.08 C9H12013391 CYCLOHEXANE 325 0.86 C9H12013392 CYCLOHEXANE 325 0.77 C9H12013393 CYCLOHEXANE 133 0.81 C9H12013394 CYCLOHEXANE 325 0.97 C9H12013395 CYCLOHEXANE 325 0.94 C9H12013396 CYCLOHEXANE 325 1.24 C9H12013397 CYCLOHEXANE 325 0.63 C9H12013398 DIETHYL ETHER 332 2.37 2.29 A C9H12023399 -BUTYL ETHER 332 1.65 C9H12023400

’

OI-I-PR. ETHER 332 2.03 2.94 C9H1202

NAME

P-HYDROXYBENZOIC ACID.ETHYL ESTERM-METHOXYPHENYLACETIC ACIDP-METHOXYPHENYLACETIC ACIDP-METHOXYPHENYLACETIC ACIDM-METHYLPHENOXYACETIC ACID0-METHYLPHENOXYACETIC ACIDP-METHYLPHENOXYACETIC ACIDP-METHYLPHENOXYACETIC ACIDP-METHYLPHENOXYACETIC ACIDPHENOXYACETIC AC ID,3-METHYLTHI0GLYCOL SALICYLATEPHENOXYACETIC ACID,2-METH0XYPHENOXYACETIC AC ID,4-METHOXYPHENOXYACETIC AC ID,3-METHOXYPHENOXYACETIC AC ID,3-METHOXYPHENOXYACETIC ACID,3-METHOXYM-METHYLSULFONYLPHENYLACETIC ACIDBENZOIC ACID,4-HYDROXY,3,5-DIMETHOXY (ME-SYRINGATE)PHENOXYACETIC ACID.M-METHYLSULFONYLPHENOXYACETIC AC ID,M-METHYLSULFONYLPROPYLBROMIDE,G-PHENYLPROPYLCHLORIDE,G-PHENYLETHYLPHOSPHORAM I DATE,0-ME,0-(2,4,5-TRICLPHENYL)PROPYLFLUOR IOE,G-PHENYL2'-DE0XY-5-FLU0R0URI0INE (27640)PROPYL IODIDE,G-PHENYLO-ACETAMIDOTOLUENEPROP IONAMIDE,3-PHENYLACET ANILIDE,P-METHOXY/METHACETIN/ACET ANILIDE,P-METHOXY/METHACETIN/O-AM INOBENZOIC ACID,ETHYL ESTERP-AMINOBENZOIC ACID,ETHYL ESTERP-AMINOBENZOIC ACID,ETHYL ESTERETHYLCARBAMATE,N-PHENYLETHYLCARBAMATE,N-PHENYLETHYLCARBAMATE,N-PHENYLO-METHOXYACETANILIDEP-METHOXYACETANILIDEN-METHYL CARBAMATE,3-METHYLPHENYLN-METHYL-M-TOLYLCARBAMATEN-METHYL-O-TOLYLCARBAMATEN-METHYL-P-TOLYLCARBAMATEPHENYLALANINE, OLN-METHYL-4-METHYLTHI0PHENYLCARBAMATEP-AM INOSALICYLIC ACID,ETHYL ESTERN-METHYL-2-METH0XYPHENYLCARBAMATEN-METHYL-3-METH0XYPHENYLCARBAMATEN-METHYL-4-METH0XYPHENYLCARBAMATETYROSINE, LP-AMINOSALICYLIC AC ID,2-HYDR0XYETHYL ESTERISOPROPYLBENZENEISOPROPYLBENZENEPROPYLBENZENEPROPYLBENZENEPHENYLBORONIC AC ID, -ETHOXYACETAMIDOPHENYL80R0NIC AC ID,P-B-ALANINYL4-CHLGROAMPHET AMINE4-CHLOROAMPHETAMINEPHENYLALANINE HYDROCHLORIDETRYROSINE HYDROCHLORIDENORNICOTINEUREA,1,1-DIMETHYL-3-PHENYLUREA,l,3-OIMETHYL PHENYLUREA,ETHYLPHENYL-UR EA,METHYL,M-TOLYL-UREA,METHYL,O-TOLYL-UREA,METHYL,P-TOLYL-BARBITURIC ACID,5-ALLYL,5-ETHYL,2-TH10BARBITURIC ACID,5-ALLYL,5-ETHYL,2-TH10BARBITURIC AC 10,5-ALLYL,5-ETHYL,2-THIOBARBITURIC ACID,5-ALLYL,5-ETHYLBARBITURIC ACID,5-ALLYL,5-ETHYLBARBITURIC AC 10,5-ALLYL-5-ETHYLBARBITURIC ACID,5-ALLYL,5-ETHYLBARBITURIC ACID,5-ALLYL,5-ETHYLURIDINEURIDINE8-METHOXYCAFFEINEPHENOL,5-ETHYL,3-METHYLPHENOL,5-ETHYL,3-METHYLPHENOL,3-ETHYL,4-METHYLPHENOL,3-ETHYL,2-METHYLPHENOL,4-ETHYL,2-METHYLPHENOL,5-ETHYL,2-METHYLPHENOL,2-ETHYL,5-METHYLPR0PAN0L,3-PHENYLPROPANOL,3-PHENYLM-PROPYLPHENOLO-PROPYLPHENOL0-I-PROPYLPHENOLP-PROPYLPHENOLP- I-PROPYLPHENOLP- I-PROPYLPHENOL2.3.5- TRIMETHYLPHENOL2, 4, 5-TRIMETHYLPHENOL2.4.6- TRIMETHYLPHEN0L3,4,5-TRIMETHYLPHENOLBENZENE,1,2-OIHYDRO XY-4-PROP YLBENZENE,1,2-DIHYDROXY,4-PROPYLBENZENE,1,2-DIHYDROXY,4-PROPYL



3401 DIETHYL ETHER 323 -1.17 -0.91 A C9H12023402 OILS 327 1.78 2.80 A C9H12023403 PARAFFINS 327 1.20 C9H12023404 OCTANOL 238 1.53 1.53 C9H12033405 OILS 327 1.04 2.13 A C9H12033406 PARAFFINS 327 0.15 C9H12033407 OCTANOL 238 0.70 0.70 C9H12033408 DIETHYL ETHER 323 -0.45 -0.28 A C9H12043409 BENZENE 311 6 0.35 C9H13B1023410 OCTANOL 373 -1.43 -1.43 C9H13CL1N2013411 CHCL3 396 31 2.17 1.63 B C9H13N13412 N-HEPTANE 138 0.53 C9H13N13413 N-HEPTANE 396 31 0.28 C9H13N13414 N-HEPTANE 421 44 1.57 C9H13N13415 DIETHYL ETHER 46 1.08 1.82 B C9H13N13416 DIETHYL ETHER 374 1.21 1.92 B C9H13N13417 XYLENE 46 1.72 2.37 B C9H13N13418 XYLENE 422 0.96 1.60 B C9H13N13419 DIETHYL ETHER 374 1.08 1.80 6 C9H13NI3420 OCTANOL 255 1.83 1.83 C9H13N13421 OCTANOL 312 2.45 2.45 C9H13N13422 CYCLOHEXANE 337 2.95 C9H13N13423 CHCL3 396 31 -1.45 -1.46 B C9H13N1G13424 N-HEPTANE 396 31 -3.00 C9H13N1013425 CHCL3 396 31 -1.00 -1.07 B C9H13N1G13426 N-HEPTANE 396 31 -2.00 C9H13N1013427 HEXANE 376 1.53 C9H13N1043428 OCTANOL 283 65 0.37 0.37 C9H13N301.H3P043429 OCTANOL 227 -2.13 -2.13 C9H13N30534 30 N-BUTANOL 420 37 -0.97 -1.86 C9H13N3053431 OCTANOL 227 -0.79 -0.79 C9H13N3053432 OCTANOL 397 1.25 1.25 C9H13N53433 OCTANOL 397 0.14 0.14 C9H13N5013434 OCTANOL 65 53 -2.69 -2.69 C9H14BR1N13435 OCTANOL 65 46 -2.07 -2.07 C9H14BR1N134 36 OCTANOL 268 46 -1.09 -1.09 C9H14CL1N13437 OCTANOL 341 60 0.82 0.82 C9H14N23438 OCTANOL 341 60 0.54 0.54 C9H14N234 39 OCTANOL 341 60 0.90 0.90 C9H14N23440 OCTANOL 341 60 0.82 0.82 C9H14N23441 CHCL3 399 1 1.54 1.09 a C9H14N2033442 I-PENT. ACETATE 399 1 1.31 1.18 C9H14N2033443 CCL4 399 1 0.31 0.23 B C9H14N2033444 OCTANOL 399 0.97 0.97 C9H14N2033445 CHCL3 399 1 0.20 0.77 N C9H14N2033446 OILS 345 -0.14 1.07 A C9H14N2033447 BENZENE 399 1 -0.58 0.80 A C9H14N2033448 I-PENT. ACETATE 399 1 0.95 0.81 C9H14N2033449 CCL4 399 1 -1.21 -0.85 N C9H14N2033450 OCTANOL 181 10 0.40 0.40 C9H14N308PI3451 N-BUTANOL 181 10 -0.15 C9H14N308P13452 PRIM. PENTANOLS 181 10 0.43 C9H14N3G8P13453 HEXANOL 181 18 -0.15 C9H14N308P13454 OCTANOL 134 0.38 0.38 C9H14N402S13455 DIETHYL ETHER 423 2.63 2.42 A C9H1401S134 56 OCTANOL 186 3.84 3.84 C9H1401SI13457 OILS 347 1.94 2.96 A C9H14023458 OI ETHYL ETHER 3 0.15 0.25 A C9H14063459 OILS 2 -0.36 0.14 8 C9H14063460 OILS 214 -0.52 0.01 B C9H14063461 DIETHYL ETHER 3 -0.37 -0.21 A C9H14073462 OILS 2 -1.33 0.03 A C9H14073463 OCTANOL 298 4.72 4.72 C9H14SI13464 BENZENE 311 6 1.52 C9H158102SI13465 OCTANOL 348 0.41 0.41 C9H15N1023466 OCTANOL 348 0.26 0.26 C9H15N1023467 OCTANOL 227 2.83 2. 83 C9H16CL1N3023468 DECANOL 289 2.69 C9H16CL1N3023469 OCTANOL 80 1.40 1.40 C9H16N1033470 OILS 168 -0.23 0.25 B C9H16N2023471 OCTANOL 134 1.85 1.85 C9H16N401S13472 OCTANOL 134 2.06 2.06 C9H16N401S13473 OCTANOL 134 2.12 2.12 C9H16N401S13414 OCTANOL 5 1.57 1.57 C9H16043475 DIETHYL ETHER 212 1.20 1.17 A C9H16043476 DIETHYL ETHER 194 12 0.97 1.00 A C9H16043477 CHCL3 194 12 -0.58 0.71 A C9H160434 78 I-BLTANOL 4 1.66 1.83 C9H16043479 OCTANOL 235 67 2.29 2.29 C9H17N13480 OILS 290 0.26 1.43 A C9H17N1033481 N-BUTANOL 377 -0.74 -1.56 C9H17N1043482 CHCL3 424 46 -3.76 C9H18I1N1023483 OCTANOL 218 0.70 0. 70 C9H18N2043484 PARAFFINS 241 -0.07 C9H18N2S13485 OCTANOL 226 2.63 2.63 C9H18N63486 CHCL3 425 -1.92 -1.19 N C9H18063487 CHCL3 425 -1.51 -0.80 N C9H18063488 OILS 292 0.76 1.87 A C9H19N1013489 CHCL3 424 46 -3.05 C9H20I1N13490 CHCL3 424 46 -2.94 C9H20I1N13491 DIETHYL ETHER 3 1.04 1.79 B C9H20N2013492 DIETHYL ETHER 378 44 -0.92 0.13 B C9H20N2 023493 DIETHYL ETHER 378 44 -1.08 -0.01 B C9H20N2023454 OCTANOL 218 2.79 2.79 C9H21N13455 TOLUENE 68 2. 52 2.47 B C9H21N13496 QCTANOU 268 -0.88 -0.88 C9H21N3.2.H2S043457 CCU4 426 1.86 2.53 N C9H2104PI3498 HEXANE 426 0.88 C9H2104P13499 OCTANOL 297 46 -1.84 -1.84 C9H22I1N13500 DIETHYL ETHER 3 -0.24 0.65 B C9H22N2

NAME

DIMETHYLGUAIACOLPHENOL , 2-METH0XY-4-ETHYL/P’-ETHYLGUAI ACOL//PHENOL,2-METH0XY-4-ETHYL/P-ETHYLGUAIACOL/BENZENE,1,2,3-TRIMETHOXYPHENOL,2,6-0IMETH0XY-4-METHYLPHENOL,2,6-DIMETH0XY-4-METHYLPHENYLGLVCEROLBENZYLALCOHOL,3,5-DIMETHOXY-4-HYDROXY/SYRINGYL ALCOHOL/PHENYL BORONIC AC ID,2,4,6-TRIMETHYLNl-PROPYLNICOTINAM IDE CHLORIDEAMPHETAMINEAMPHETAMINEAMPHETAMINEBENZYLD1NETHYL AMINcBENZYL ETHYLAMINEBENZYLETHYLAMINEBENZYLETHYLAMINEETHYL AMINE,1-METHYL 2-PHENYLPHENYL-I-PROPYLAMINEPROPYLAMINE,3-PHENYLN-PROPYLANIL IN E0- TOLUI , , -DIMETHYLNOREPHEDRINENOREPHEDRINENORPSEUOOEPHEORINENORPSEUDOEPHEORINEN-ME-N-ACETYLCARBAMIC ACIO,2,3-OI-H-2-MEFURANYL ESTERIPRONIAZID PHOSPHATE1- B-D-ARABINOFURANOSYLCYTOSINE HCL(63878 PKA-4.211CYTIDINECYTOSINE ARABINOSIOE (63678)ADENINE,9-BUTYLADENINE,9-1 1-HYDROXYMETHYL-PROPYL)BUTYLPYRIOINIUM BROMIDEPHÉNYLTRIMETHYLAMMONIUM BROMIDE3-PHENYLPROPYL AM IN E HYDROCHLORIDEN,N-DIMETHYL-2-(3-PYRIDYL)ETHYLAMINEN- ET HYL- 2- < 3-P YR ID YL ) E TH YL AM I NEN-PROPYL-3-( 3-P YR I DYL ) METHYLAMI NEN-I-PROPYL-3-PYRIDYLMETHYLAMINEBARBITURIC ACID,5,5-01 ETHYL,1-METHYL/METHARBITAL/BARBITURIC ACID,5,5-DI ETHYL,1-METHYL/METHARBITAL/BARBITURIC ACID,5,5-DIETHYL,l-METHYL/METHARBITAL/BARBITURIC ACID,5-ETHYL-5-I-PROPYL/PROBARBI TAL/BARBITURIC ACID,5-ETHYL-5-I-PROPYL/PROBARBITAL/BARBITURIC ACID,5-ETHYL-5-I-PROPYL/PROBARBITAL/BARBITURIC ACID,5-ETHYL-5-I-PROPYL/PROBARBITAL/BARBITURIC ACID,5-ETHYL-5-I-PROPYL/PROBARBITAL/BARBITURIC ACID,5-ETHYL-5-I-PROPYL/PROBARBITAL/CYTIDYLIC ACIDCYTIDYLIC ACIDCYTIDYLIC ACIDCYTIDYLIC ACID6- (2-PENHY0R0PYRANYU-4-AM-3-METHI0- 1, 2,4-TRI AZI NONEA-CYCLQHEXYLTHIOACRYLIC ACIDPH ENOL , P- (TR IM ET HYL SIL YL )SORBIC ACID,PROPYL ESTERGLYCERYL TRIACETATEGLYCERYL TRIACETATEGLYCERYL TRIACETATETRIMETHYL CITRATETRIMETHYL CITRATESILANE, PHENYL-TRIMETHYLPHENYL BORON IC AC ID,P-TRI METHYLSI LICYLN-BUTYROYLCYCLOBUTANECARBOXAMIDEN-I-BUTYROYLCYCLOBUTANECARBOXAMIOE1- (2-CLET)-3-CYCLOHEXYL-1-NITROSOUREA(79037)1-(2-CL ET)-3-CYCLO HEXYL-1-NITROSOUREA( 790371UREA, 1,3-OlBUtYRYLOIPROPYLHYDANTOIN3-METH10-4-AMINO-6-I-PENT-1,2,4-TRI AZINE-5-ONE3-I-PRTHI0-4-AMlN0-6-I-PR-l,2,4-TRIAZINE-5-0NE3-N-PRTHI0-4-AMIN0-6-I-PR-1,2»4-TRIAZINE-5-0NEAZELAIC ACIDAZELAIC ACIDAZELAIC ACIDAZELAIC ACIDAZELAIC ACIDMETHYL-I-PROPYL-(1,1-DIMETHYLPROPYN-3-YL)AMINEDIETHYL ACETURETHANE/DETONAL/ACETYLCARNITINEN-METHYL4-ACETYL PIPERIDINE METHIODIDEMEPROBAMATEN-HEXYLETHYLENETHIOUREAHEXAMETHYLMELAM1NE (13875)GLUCOSE,2,3,6-TRIMETHYLA-METHYLGLUCOSIOE,2,3-DIMETHYLN,N-DIETHYL VALERAMIDE1,2,6-TRIMETHYLPIPERIDINE METHIODIDE1,3,5-TRIMETHYLPIPERIDINE METHIODIDETETRAETHYLUREA , -DIMETHYLCARBAMIC AC 10,DIETAMINOETHYL ESTERN-ETHYLCARBAMIC ACID,DIETAMINOETHYL ESTERTRIPROPYLAMINETRIPROPYLAMINEOCTYLGUANIDIUM SULFATETRIPROPYLPHOSPHATETRIPROPYLPHOSPHATETRIMETHYL-HEXYL-AMMONIUM IODIDEPENTANE,2-AMINO,5-DI ETHYLAM I NO


NO. SOLVENT REF FOOT LOOP LOOP EMPIRICALNOTE SOLV OCT FORMULA

3501 I-BUTANOL 4 1.08 1.01 C9H22N23502 OCTANOL 206 27 5.18 5.18 C10H3CL2F3N43503 CYCLOHEXANE 141 2.84 C10H4BR2023504 OCTANOL 206 27 3.91 3.91 C10H4CL1F3N43505 CYCLOHEXANE 304 2.28 C10H4CL2N23506 CYCLOHEXANE 304 2.45 C10H4CL2N23507 CYCLOHEXANE 304 2.71 C10H4CL2N23508 CYCLOHEXANE 141 2.56 C10H4CL2023509 CYCLOHEXANE 304 1.97 C10H5BRIN23510 CYCLOHEXANE 304 2.03 C10H5BRIN23511 CYCLOHEXANE 304 2.26 C10H5BR1N23512 CYCLOHEXANE 141 2.12 C10H5BR1023513 CYCLOHEXANE 304 1.79 C10H5CL1N23514 CYCLOHEXANE 304 1.82 C10H5CL1N23515 CYCLOHEXANE 304 2.10 C10H5CL1N23516 OCTANOL 141 2.15 2.15 C10H5CL1023517 CYCLOHEXANE 141 1.91 C10H5CL1023518 HEXANE 317 5.05 C10H5CL73519 HEXANE 317 4.60 C10H5CL7GI3520 CYCLOHEXANE 304 1.20 C10H5F1N23521 CYCLOHEXANE 304 1.22 C10H5F1N23522 CYCLOHEXANE 304 1.55 C10H5F1N23523 OCTANOL 206 27 3.08 3.08 C10H5F3N43524 HEXANE 299 0.87 C10H5F3N4013525 OCTANOL 141 -1.08 o C10H5K1S1053526 CYCLOHEXANE 304 -0.56 C10H5N1Q23527 CYCLOHEXANE 304 -0.07 C10H5N3023528 CYCLOHEXANE 304 -0.02 C10H5N3023529 CYCLOHEXANE 304 0.30 C10H5N3023530 CYCLOHEXANE 141 0.72 C10H6BRLN1023531 OCTANOL 141 2.12 2.12 C10H6CL1N1023532 CYCLOHEXANE 141 0.41 C10H6CL1N1023533 OCTANOL 216 2.50 2.50 C10H6F3N13534 OCTANOL 216 2.05 2.05 C10H6F3N1013535 CYCLOHEXANE 304 1.41 C10H6N23536 CYCLOHEXANE 304 -1.62 C10H6N2013537 CYCLOHEXANE 141 -2.15 C10H6N2013538 CYCLOHEXANE 304 -0.06 C10H6023539 OCTANOL 238 1.78 1.78 C10H6023540 OCTANOL 141 1.71 1.71 C10H6023541 CYCLOHEXANE 141 1.26 C10H6023542 OCTANOL 218 26 1.55 1.55 C10H6033543 OCTANOL 141 1.38 1.38 C10H6033544 CYCLOHEXANE 304 -0.56 C10H7CL1N2013545 CYCLOHEXANE 304 -0.53 C10H7CL1N2013546 OCTANOL 206 3.19 3. 19 C10H7CL2F3N23547 CYCLOHEXANE 304 -1.01 C10H7F1N2Q13548 OCTANOL 141 1.88 1.88 C10H7N1023549 CYCLOHEXANE 141 -1.90 C10H7N1G23550 CYCLOHEXANE. 304 -1.49 C10H7N1033551 OCTANOL 349 3.20 3.20 C10H83552 OCTANOL 427 3. 37 3.37 C10H83553 OCTANOL 309 3.01 3.01 C10H83554 OCTANOL 428 3.45 3.45 C10H83555 CYCLOHEXANE 304 -3.32 C10H8CL2N2023556 CYCLOHEXANE 304 -1.09 C10H8N2013557 CYCLOHEXANE 141 1.18 C10H8N2023558 CYCLOHEXANE 141 1.18 C10H8N2023559 CHCL3 265 -0.45 0.19 N C10H8N2043560 OCTANOL 186 2.98 2.98 C10H8013561 CYCLOHEXANE 325 0.52 C10H8013562 OCTANOL 186 2.84 2.84 C10H8013563 DIETHYL EThER 359 1.77 1.67 A C10H8013564 CYCLOHEXANE 325 0.29 C10H8013565 DIETHYL EThER 3 -2.00 -1.63 A C10H803S13566 CYCLOHEXANE 304 -3.52 C10H9CL1N2Q23567 CYCLOHEXANE 304 -2.69 C10H9CL1N2023568 CYCLOHEXANE 304 -2.58 C10H9CL1N2023569 CYCLOHEXANE 141 4.40 C1CH9CL2N1023570 CYCLOHEXANE 141 4.40 C10H9CL2N1023571 CYCLOHEXANE 304 -3.16 C10H9F1N2023572 CYCLOHEXANE 280 1.64 C10H9N13573 CYCLOHEXANE 280 1.53 C10H9N13574 OCTANOL 216 2.57 2. 57 C10H9N13575 OCTANOL 216 2.47 2.47 C10H9NI3576 OCTANOL 216 2.60 2.60 C10H9N13577 CYCLOHEXANE 2 80 2.22 C10H9N13578 BENZENE 72 2.40 2.22 B C10H9N13579 PARAFFINS 316 0.99 C10H9N13580 BENZENE 72 2.45 2.25 B C10H9N13581 PARAFFINS 316 0.98 C10H9NI3582 OCTANOL 216 2.20 2.20 C10H9N1013583 OCTANOL 216 1.84 1.84 C10H9N1013584 OCTANOL 410 2.33 2.33 C10H9N1013585 OCTANOL 410 2.41 2.41 C10H9N1013586 CHCL3 412 3.22 2.56 B C10H9N1013587 CHCL3 412 3.27 2.57 B C10H9N1013588 N-6UTAN0L 410 1.92 2.15 C10H9N1013589 N-BUTANOL 410 1.96 2.21 C10H9N1013590 TOLUENE 410 2.75 2.67 B C10H9N1013591 TOLUENE 410 2.77 2.69 B C10H9N1013592 PRIM. PENTANOLS 410 2.13 2.40 C10H9N1013593 PRIM. PENTANOLS 410 2.19 2.47 C10H9N1013594 I-PENT. ACETATE 410 2.61 2.53 C10H9N1013595 I-PENT. ACETATE 410 2.69 2.61 C10H9N1013596 CCL 4 412 2.64 2.34 B C10H9N1013597 CCL4 412 2. 73 2.41 B C10H9N1013598 ME-I-BUT.KETONE 410 2.50 2.27 C10H9N1013599 ME-I-BUT.KETONE 410 2.63 2.45 C10H9N1013600 O-CICL. BENZENE 410 3.00 C10H9N101

NAME

PENTANE,2-AMINO,5-DIETHYLAMINOQU INOXALINE IMIOAZOLE,2-TRIFLQROME-5,7-DICL1.4- NAPHTHOQUINONE,2,3-DI8R0M0QUINOXALINE IMIOAZOLE,2-TRIFLOROME,6-CLMALONONITRILE,3,4-OICHLOROBENZALMALONONITRILE,2,6-OICHLOROBENZALMALONONITRILE,2,4-OICHLOROBENZAL1.4- NAPHTHOQUINONE,2,3-DICHLOROMALONONITRILE,3-BRQMOBENZALMALONONITRILE,4-BROMOBENZALMALONONITRILE,2-BROMOBENZAL1.4- NAPHTHOQUINONE,2-BR0M0MALONONITRILE,3-CHLOROBENZALMALONONITRILE,4-CHL0R0BENZALMALONONITRILE,2-CHLOROBENZAL1.4- NAPHTHOQUINONE,2-CHLORO1.4- NAPHTHOQUINONE,2-CHLOROHEPTACHLORHEPTACHLOR EPOXIDEMALONONITRILE,3-FLUOROBENZALMALONONITRILE,4-FLU0R0BENZALMALONONITRILE,2-FLUOROBENZALQU INOXALINE IMIDAZOLE,2-TRIFLUOROMETHYLCARBONYL CYAN IDE,P-TRIFLUOROMETHOXYPHENYLHYDRAZONE1.4- NAPHTHOQUINONE-2-SULFONATE, POTASSIUM SALTCOUMARIN,3-CYANOMALONONITRILE,3-NITROBENZALMALONONITRILE,4-NITROBENZALMALONONITRILE,2-NITROBENZAL1.4- NAPHTHOQUINONE,2-BROMO,3-AMINO1.4- NAPHTHOQUINONE,2-CHLORO-3-AMINO1.4- NAPHTHOQUINONE,2-CHLORO,3-AMINO8-TRIFLUOROMETHYLQUINOLINE4-HYDR0XY-7-TRIFLUOROMETHYLQUINOLINEMALONONITRILE,BENZAL3- HYDROXYBENZALMALONONITRILE4- HYDROXYBENZALMAL ITRILE1,2-NAPHTHOQUINONE1.4- NAPHTHOQUINONE1.4- NAPHTHOQUINONE1.4- NAPHTHOQUINONE1.4- NAPHTHOQUINONE, 2-HYDROXY1.4- NAPHTHOQUINONE,2-HYDROXYCYANOACETAM IDE,2-CHLOROBENZALCYANOACETAMIOE,4-CHL0R0BENZALBENZIMIDAZOLE,2-TRIFLUQRMETHYL-4,7-DICL-5,6-DIMECYANOACETAM IDE,2-FLUOROBENZAL1.4- NAPHTHOQUINONE, 2-AMINO1.4- NAPHTHOQUINONE,2-AM INOCOUMARIN,3-CARBAMOYLAZULENENAPHTHALENENAPHTHALENENAPHTHALENEMAL0NAMI0E,2,4-0ICHL0R0BENZALCYANOACETAMIDE,BENZALSTYRENE,3-CYANO,B-NI TRO,B-METHYLSTYRENE,4-CYANO,B-NI TRO,B-METHYLA-FURILOIOXIME1-NAPHTHOL1- NAPHTHOL2- NAPHTHOL2-NAPHTHOL2-NAPHTHOLNAPHTHALENE SULFONIC ACIDMALQNAMIDE,4-CHL0R0BENZALMALONAMIOE,3-CHLOROBENZALMALONAM IDE,2-CHLOROBENZALSTYRENE,2,4-OICHLORO,B-NITRO,B-ETHYLST YRENE,3,4-DICHLORO,B-NI TRO,B-ETHYLMALONAMIDE,3-FLUOROBENZAL2-METHYLQUINOLINE4-METHYLQUIN0LINE6- MET HYLQUINOLINE7- METHYLQUINOLINE8- METHYLQUINOLINE8-METHYLQUINOLINEA-NAPHTHYLAMINEA-NAPHTHYLAMINEB-NAPHTHYLAMINEB-NAPHTHYLAMINE6-METHGXYQUINOLINE8-METHOXYQUINOLINE8-QUINOLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-QUINOLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-CUINCLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-QUINOLINOL,2-METHYL8-QUINCLINOL,4-METHYL8-OUINOLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-QUINOLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-QUINOLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-QUINOLINOL,2-METHYL8-QUINOLINOL,4-METHYL8-QUINOLINOL,2-METHYL



3601 0-0ICL. BENZENE 410 3.01 C10H9N101 8-QUINOLINOL,4-METHYL3602 OCTANOL 218 1.41 1.41 C10H9N102 INDOLE-3-ACETIC ACID3603 DIETHYL ETHER 3 1.30 1.26 A C10H9N102 INDQLE-3-ACETIC ACID36C4 HEXANE 376 0.21 C10H9N102S1 N-METHYLCARBAMIC AC ID,4-BENZOTHIENYL ESTER3605 CYCLOHEXANE 141 2.06 C10H9N104 STYRENE,3,4-DIOXYMETHYLENE,B-NITRO,B-METHYL3606 OCTANOL 65 46 -2.64 -2.64 C10H10BR1NI N-METHYLQUINOLINIUM BROMIDE3607 CYCLOHEXANE 141 2.92 C10H10BR1N103 STYRENE,5-BROMO,2-METHOXY,B-NITRO,B-METHYL36C8 CYCLOHEXANE 141 3.19 C10H10CL1N102 STYRENE,4-CHL0R0,B-NITRO,B-ETHYL3609 CYCLOHEXANE 141 3.23 C10H10CL1N102 STYRENE,2-CHLORO,B-NITRO,B-ETHYL3610 CYCLOHEXANE 141 4.40 C10H10CLIN102 STYRENE,3-CHLORO,B-NITRO,B-ETHYL3611 OILS 383 -0.60 0.67 A C10H10CL1N1Q3 P-AMINOPHENYLACETIC AC ID, -CHLOROACETYL3612 CYCLOHEXANE 141 3.02 C10H10CL1N103 STYRENE,5-CHLORO,2-METHOXY,B-NITRO,B-METHYL3613 OCTANOL 346 0.67 0.67 C10H10CL1N104 PHENOXYACETIC ACID,3-ACETAMI00-4-CHL0R03614 OCTANOL 302 0.75 0.75 C10H10CL1N104 PHENOXYACETIC AC ID,3-ACETAMID0-4-CHL0R03615 HEXANE 391 2.07 C10H10CL304PI 2-CL-L-I2,5-DICLPHENYLI-VINYLPHOSPHATE,0,0-DIME3616 HEXANE 391 2.43 C10H10CL304P1 2-CL-1-Í2,4-DICL PHENYL)-VINYLPHOSPHATE,0,0-DIME3617 OCTANOL 227 -0.48 -0.48 C10H10F3N2G5 2*-OEOXY-5-TRIFLUOROMETHYLURIDINEl 75520)Í PKA=7.95)3618 DIETHYL ETHER 306 1.18 1.20 A C10H10I1N106SI N-ÍP-1ODOBENZENESULFONYL)ASPARTIC AC ID3619 CHCL3 306 12 -2.00 -0.58 A C10H10I1N106S1 N-IP-IODOBENZENESULFONYL)ASPAR TIC ACID36 20 ETHYL ACETATE 306 12 1.95 2.04 A C10H10I1N1G6S1 N-(P-1000BENZENESULFONYL)ASPARTIC ACID3621 CLCH2CH2CL 306 -1.30 C10H10I1N106S1 N-IP-IODOBENZENESULFONYL >ASPAR TIC ACID3622 OILS 382 24 4.50 5.28 A C10H101203 BENZOIC ACID,4-OH,3,5-DI-IOOO,PROPYL ESTER3623 OILS 382 24 2.10 3.10 A CIO H101204 BENZOIC ACID,3,5-DI-I000-4-OH,B-OH-PROPYL ESTER3624 OILS 382 24 2. 18 3.17 A C10H10I204 BENZOIC ACID,4-OH,3,5-DI-IODO,G-OH-PROPYL ESTER3625 CYCLOHEXANE 304 -3.46 C10H10N202 MALONAMIOE,BENZAL3626 CYCLOHEXANE 141 2.39 C10H10N204 STYRENE,4-NITRO,B-NITRO,B-ETHYL3627 OCTANOL 134 1.66 1.66 C10H10N401S1 3-METHI0-4-AMIN0-6-PHENYL-1,2,4-TRI AZINE-5-0NE3628 OCTANOL 393 63 -0.13 -0.13 C10H10N402S1 SULFADIAZINE3629 OCTANOL 56 -0.08 -0.08 C10H10N402S1 SULFADIAZINE3630 DIETHYL ETHER 342 -0.48 -0.32 A CIOH10N402S1 SULFADIAZINE3631 CHCL3 343 2 0.06 -0.18 B CIOH10N402S1 SULFADIAZINE3632 CHCL3 326 -0.03 -0.26 B C10H10N402S1 SULFADIAZINE3633 CHCL3 344 44 -0.40 -0.45 8 C10H10N402S1 SULFADIAZINE3634 CHCL3 393 63 0.22 0.20 N C10H10N402S1 SULFADIAZINE3635 BENZENE 343 2 -0. 89 -0.07 8 C10H10N402S1 SULFADIAZINE3636 I-EUTANOL 130 13 0.12 -0.34 C10H10N402S1 SULFADIAZINE3637 I-PENT. ACETATE 343 2 0. 19 0.02 C10H10N402S1 SULFADIAZINE3638 CCL4 343 2 -2.22 -0.00 A C10H10N402S1 SULFADIAZINE3639 N-BUTANOL 253 36 0.79 0.61 C10H10N6 4,6-DIAMIN0-5-PHENYLAZQPYRIMID INE3640 CYCLOHEXANE 304 1.50 C10H1001 METHYL STYRYL KETONE3641 CHCL3 429 3.60 4.50 A C10H1002 BENZOYLACETONE3642 CHCL3 387 3.44 4.32 A C10H1002 BENZOYLACETONE3643 BENZENE 429 5 3.15 4.50 A C10H1002 BENZOYLACETONE3644 BENZENE 387 3.14 4.41 A C10H1002 BENZOYLACETONE3645 CCL4 429 2.82 4.27 A C10H1002 BENZOYLACETONE3646 DIETHYL ETHER 3 1.18 1.15 A C10H10G4 BENZYLMALONIC ACID3647 I-BUTANOL 4 1.48 1.57 C10H1004 BENZYLMALONIC ACID3648 OCTANOL 10 0.87 0.87 C10H10Q4 PHENOXYACETIC AC ID,4-ACETYL3649 OCTANOL 10 0.98 0.98 C10H1004 PHENOXYACETIC AC ID,3-ACETYL36 50 OCTANOL 10 1.25 1.25 C10H1004 PHENOXYACETIC AC ID,2-ACETYL36 51 50?ETHER+50?DMF 125 0.16 1.20 C10H11BR1N203 BARBITURIC ACID, 5-ALL YL**5-( 2-BROMALL YL )3652 OCTANOL 430 46 -0.05 -0.05 C10HHCL1N2.H3PC7 5-CHL0R0TRYPTAMINE PHOSPHATE3653 OCTANOL 255 2.21 2.21 C10H11N1 BENZENE,3-CY ANO-1-PROP YL3654 OCTANOL 309 2.82 2.82 C10H11N1 INDOLE, 1,2-DIMETHYL3655 I-PENT. ACETATE 418 3 2.70 2.62 C10HIIN102 P-AMINOBENZOIC ACID,ALLYL ESTER36 56 OCTANOL 141 2.86 2.86 C10H11N102 BENZENE, 2-NITRO-l-BUTENYL3657 CYCLOHEXANE 141 3.45 C10H11N102 STYRENE,8-ETHYL,B-NITRO3658 CYCLOHEXANE 141 2.98 C10H1IN 102 STYRENE,2-METHYL,B-NITRO,B-METHYL3659 CYCLOHEXANE 141 3.00 C10H11N102 STYRENE,4-METHYL,B-NITRO,B-METHYL3660 CHCL3 394 2.00 1.48 B C10H11N103 P-ACETOXYACET ANILIDE3661 OILS 383 -0.55 0.71 A C10H1IN 103 P-AMINOPHENYLACETIC ACI0,N-ACETYL3662 HEXANE 376 1.20 C10H11N103 N-METHYL-N-ACETYLCARBAMIC ACID,PHENYL ESTER3663 OCTANOL 384 0.90 0.90 C10H11N103 N-METHYL-3-ACETYLPHENYLCARBAMATE3664 CYCLOHEXANE 141 2.33 C10H1IN 103 STYRENE,4-METHOXY,B-NITRO,B-METHYL3665 CYCLOHEXANE 141 2.61 C10H11N103 STYRENE,2-METHOXY,B-NITRO,B-METHYL3666 CYCLOHEXANE 141 2.63 C10H11N1Q3 STYRENE,3-METHOXY,B-NI TRO,B-METHYL3667 DIETHYL ETHER 431 -1.00 -0,75 A C10H11N104 BENZOYLSERINE3668 OCTANOL 384 1.42 1.42 C10H1IN 104 N-METHYL-3-CARB0METH0XYPHENYLCARBAMA TE3669 OCTANOL 384 1.50 1.50 C10H11N104 N-METHYL-4-CARB0METH0XYPHENYLCARBAMATE36 70 OCTANOL 10 0.48 0.48 C10H1IN 104 PHENOXYACETIC AC ID,M-ACETAMIDO3671 CYCLOHEXANOL 302 1.27 C10HI1N104 PHENOXYACETIC AC ID,M-ACETAMIDO3672 CYCLOHEXANE 141 0.88 C10H11N104 STYRENE,3,4-OIMETHOXY,B-NITRO3673 CYCLOHEXANE 141 1.79 C10H11N104 STYRENE,2,5-OIMETHOXY,B-NITRO3674 CYCLOHEXANE 141 1.93 C10H11N104 STYRENE,2,3-0IMETHOXY,B-NITRO3675 CYCLOHEXANE 141 2.04 C10H11N104 STYRENE,2,4-DIMETHOXY,B-NITRO3676 CYCLOHEXANE 141 0.77 C10H11N1Q4 STYRENE,4-HYDROXY,3-METHOXY,B-NITRO,B-METHYL3677 OCTANOL 393 63 0.88 0.88 C10H11N303S1 SULFAMETHOXAZOLE3678 CHCL3 343 2 0.55 1.10 N C10H11N303S1 SULFAMETHOXAZOLE3679 CHCL3 393 63 0.52 1.08 N C10H11N3Q3S1 SULFAMETHOXAZOLE3680 BENZENE 343 2 -0.19 1.22 A C10H11N3Q3S1 SULFAMETHOXAZOLE3681 I-PENT. ACETATE 343 2 1.34 1.21 C10H11N303S1 SULFAMETHOXAZOLE3682 CCL4 343 2 -1.49 0.60 A C10H11N303SI SULFAMETHOXAZOLE368* HEXANE 391 0.99 C10H12CL1N102 N-METHYL CARBAMATE,3,4-0IMETHYL,6-CHL0R0PHENYL3684 HEXANE 391 1.46 C10H12CL1N102 N-METHYL CARBAMATE,3,5-DIMETHYL,4-CHLOROPHENYL3685 N-HEPTANE 416 14 0. 84 C10H12CL1N103 P-AMINOSALICYLIC ACID, 3-CHLOROPROPYL ESTER3686 N-HEPTANE 138 1.23 C10H12F3N1 NORFENFLURAMINE3687 DIETHYL ETHER 306 0.90 0.95 A C10H12 i1N105S1 N-IP-IOOOBENZENESULFONYL)THREONINE3688 CHCL3 306 -0.80 0.48 A C10H12I1N105S1 N-(P-IODOBENZENESULFONYL)THREONINE3689 ETHYL ACETATE 306 1.65 1.70 A C10H12I1N105S1 N-IP-IODOBENZENESULFONYL)THREONINE3690 CLCH2CH2CL 306 -0.39 C10H12I1N105S1 N-IP-IODOBENZENESULFONYLITHREONINE3691 OLEYL ALCOHOL 406 2.85 3.42 C10H12N102S1 N-TRICLHETH10-4-METHYLHEXAHVOROPHTHALI MIDE3692 ETHYL ACETATE 432 1.41 1.46 C10H12N2 3-12-AMINOETHYL)INOOL E ZTRYPTAMINEZ3693 OCTANOL 341 60 1.13 1.13 C10H12N2 OIHYDRONICOTYRINE3654 OCTANOL 430 46 -1.02 -1.02 C10H12N2.H3P04 TRYPTAMINE PHOSPHATE3655 OCTANOL 218 0.21 0.21 C10H12N201 5-HYDROXV-3-(2-AM INOETHYL)INDOLE3696 ETHYL ACETATE 432 0.61 0.60 C10H12N201 5-HYDR0XY-3-I2-AMINOETHYL1 INDOLE3697 OCTANOL 276 1.25 1.25 C10H12N201 2-ÍG-HVOROXYPROPYL)-&ENZIMIDAZOLE3698 OCTANOL 430 46 -1.77 -1.77 C10H12N201.H3PO4 5-HYDROXYTRYPT AM INE- PHOSPHATE3699 OCTANOL 141 2.67 2.67 C10H12N202 STYRENE, 4-DIHETHYLAMINO-B-NITRO3700 CYCLOHEXANE I4i 1.94 C10H12N202 STYRENE,4-DIMETHYLAMINO,B-NITRO



3701 OCTANOL 399 1.19 1.19 * C10H12N20337C2 CHCL3 399 1 0.33 0.89 N C10H12N2033703 OILS 345 -0.07 1.13 A C10H12N2033704 OILS 296 -0.12 1.08 A C10H12N20337C 5 OILS 168 -0.07 1.13 A C10H12N2C33706 BENZENE 399 1 -0.35 1.07 A C10H12N20337C7 I-PENT. ACETATE 399 1 1.23 1.10 C10H12N2033708 CCL4 399 1 -0.96 1.05 A C10H12N20337C9 OLEYL ALCOHOL 82 0.38 0.94 C10H12N2033710 MIXED SOLV01 433 0.38 C10H12N2033711 5035 ETHER *50? DM F 125 0.23 1.35 C10H12N2033712 HEXANE 391 1.87 C10H12N303P1S23713 CHCL3 343 2 0.49 1.10 N C10H12N402S23714 CHCL3 415 44 0.09 0.69 N C10H12N402S23715 BENZENE 343 2 -0.66 0.77 A C10H12N402S23716 I-PENT. ACETATE 343 2 0.90 0.76 C10H12N402S23717 CCL4 343 2 -1.27 0.78 A C10H12N402S23718 N-HEPTANE 415 44 -2.54 C10H12N402S23719 OCTANOL 227 -0.60 -0.60 C10H12N404S13720 OCTANOL 227 -0.57 -0.57 C10H12 N404S13721 OCTANOL 277 14 -2.08 -2.08 C10H12N4053722 N-BUTANOL 253 36 -0.92 -1.79 C10H12N4053723 N-BUTANOL 2 53 36 -1.30 -2.32 C10H12N4063724 CYCLOHEXANE 325 0.97 C10H12Q13725 CYCLOHEXANE 325 1.00 C10H12013726 CYCLOHEXANE 325 1.06 C10H12013727 CYCLOHEXANE 325 1.21 C1GH12Q13728 CYCLOHEXANE 325 0.87 C10H12013729 OCTANOL 56 1.95 1.95 C10H12013730 OCTANOL 255 2.30 2.30 C10H12023731 OILS 383 1.56 2.65 A C10H12023732 OILS 327 1.99 2.99 A C10H12023733 PARAFFINS 327 1.34 C10H12023734 OILS 362 0. 74 1.89 A C10H12023735 OILS 385 1.16 2.25 A C10H12023736 OILS 417 1.06 2.15 A C10H12023737 OCTANOL 255 2.42 2.42 C10H12023738 OILS 361 0.92 2.08 A C10H12023739 OILS 417 1.17 2.35 A C10H12023740 OCTANOL 255 2.32 2.32 C10H12023741 OILS 383 0.92 2.06 A C10H12033742 OCTANOL 56 3.04 3.04 C10H12033743 OCTANOL 10 2.25 2.25 C10H12033744 OCTANOL 10 2.65 2.65 C10H12033745 CYCLOHEXANOL 302 2.55 C10H12Q33746 50SETHER+50IDMF 125 0.32 1.60 C10H13BR1N2033747 OCTANOL 227 2.90 2.90 C10H13CL2N13748 DIETHYL ETHER 374 1.46 2. 16 8 C10H13N13749 OCTANOL 255 1.41 1.41 C10H13N1G13750 OCTANOL 186 1.58 1.58 C10H13N1023751 OILS 173 0.43 1.58 A C10H13N1023752 OILS 224 0.60 1.77 A C10H13N1023753 I-PENT. ACETATE 418 3 2.81 2.73 C10H13N1023754 I-PENT. ACETATE 418 3 3.17 3.10 C10H13N1023755 OLEYL ALCOHOL 390 44 2.28 2.82 C10H13N1023756 OCTANOL 276 1.00 1.00 C10H13N1023757 OCTANOL 276 0.71 0.71 C10H13N1023758 OCTANOL 276 0.96 0.96 C10H13N1023759 HEXANE 391 0.56 C10H13N1023760 HEXANE 391 0.60 C10H13N1023761 HEXANE 391 0.61 C10H13N1023762 OCTANOL 384 1.93 1.93 C10H13N1023763 OCTANOL 384 1.95 1.95 C10H13N1023764 OCTANOL 384 2.03 2.03 C10H13N1023765 OCTANOL 384 2.20 2.20 C10H13N1023766 OCTANOL 384 2.09 2.09 C10H13N1023767 OCTANOL 384 2.23 2.23 C10H13N1023768 OCTANOL 384 2.23 2.23 C10H13N1023769 HEXANE 391 0.62 C10H13N102S13770 OCTANOL 384 2.47 2.47 C10H13N102S13771 N-HEPTANE 370 14 1.02 C10H13N1033772 OCTANOL 384 1.24 1.24 C10H13N1033773 OCTANOL 384 1.75 1.75 C10H13N1033774 OCTANOL 384 1.63 1.63 C10H13N1033775 N-HEPTANE 370 14 -0.68 C10H13N1043776 OCTANOL 227 -0.56 -0.56 C10H13N503S13777 OCTANOL 227 -0.79 -0.79 C10H13N503S13778 OCTANOL 277 14 -1.10 -1.10 C10H13N5043779 OCTANOL 218 -1.23 -1.23 C10H13N5043780 N-BUTANOL 253 36 -0.18 -0.76 C10H13N5043781 N-BUTANOL 253 36 -0.92 -1.79 C10H13N5053782 OCTANOL 56 4.11 4.11 C10H143783 OCTANOL 298 4.11 4.11 C10H143784 CHCL3 396 31 2.90 2.26 B C10H14CL1N13765 N-HEPTANE 396 31 1.24 C10H14CL1N13786 OCTANOL 392 2.15 2.15 C10H14N105P1S13787 OCTANOL 392 1.69 1,69 C10H14N106P13788 OCTANOL 341 60 0.97 0.97 C10H14N23789 DIETHYL ETHER 434 -0.23 0.66 B C10H14N23790 CYCLOHEXANE 434 -0.58 C10H14N23791 CHCL3 434 0.82 0.54 B C10H14N23792 BENZENE 434 0.30 0.76 B C10H14N23793 TOLUENE 434 0.20 0.81 B C10H14N23794 CCL4 434 -0.01 C10H14N23795 CL CH2CH2CL 434 0.52 C10H14N23796 PARAFFINS 434 -0.60 C10H14N23797 OCTANOL 341 60 1.13 1.13 C10H14N23798 OCTANOL 341 60 1.17 1.17 C10H14N23799 CYCLOHEXANE 435 0.25 C10H14N23800 CHCL3 435 1.89 1.38 B C10H14N2

NAME

BARBITURIC ACID,DIALLYL/OIALZBARBITURIC ACID,DIALLYLZDIALZBARBITURIC AC 10,DIALLYL/OIALZBARBITURIC AC ID,DIALLYLZDIALZBARBITURIC AC 10,DIALLYLZDIALZBARBITURIC ACID,DIALLYLZOIALZBARBITURIC ACID,DIALLYLZDIALZBARBITURIC ACID,DIALLYLZOIALZBARBITURIC AC ID,DIALLYLZDIALZBARBITURIC AC ID,DIALLYLZDIALZBARBITURIC ACID, DIALLYLZDIALZMETHYLAZINPHOSZGUTHIONZSULFAETHIDOLESULFAETHIDOLESULFAETHIDOLESULFAETHIDOLESULFAETHIDOLESULFAETHIDOLE6-MERCAPTOPURINE RIBOSIDE (491119H-PURINE-6-THI0L,9-B-D-ARABINQFURANOSYL (PKA* 787)INOSINEINOSINEXANTHOSINE4-INOANOL,1-METHYL4-IN0AN0L,6-METHYL4-INOANOL,7-METHYL4- INOANOL,5-METHYL5- INDANOL,7-METHYLTR-2-PHENYLCYCL0PR0PYLCARBIN0LACETIC ACID,B-PHENYLETHYL ESTERP-ETHYLPHENYLACETIC ACIDPHENOL,2-METHOXY-4-ALLYLZEUGENOLZPHENOL,2-METH0XY-4-ALLYLZEUGENOLZA-PHENYLBUTYRIC ACIDA-PHENYLBUTYRIC ACIDB-PHENYLBUTYRIC ACID4-PHENYL BUTYRIC ACID4-PHENYLBUTYRIC ACID4-PHENYLBUTYRIC ACIDB-PHENYLPROPIONIC ACID,METHYL ESTERP-ETHOXYPHENYLACETIC ACIDP-HYDROXYBENZOIC ACID,PROPYL ESTERPHENOXYACETIC ACID,3-ETHYLPHENOXYACETIC ACID,2-ETHYLPHENOXYACETIC ACID,3-ETHYLBARBITURIC AC 10,5-(2-BROMALLYL)-5-I-PROPYLN,N-DI-B-CHLOROETHYLANILINEN-METHYL-t-PHENYLPROPYLAMINE-2BUTYRAMÍOE,4-PHENYLACETANILIDE,4-ETHOXYZPHENACETINZACETANILIDE,4-ETHOXYZPHENACETINZACETANILIDE,4-ETHOXYZPHENACETINZP-AMINOBENZOIC ACID,I-PROPYL ESTERP-AMINOBENZOIC ACID,N-PROPYL ESTERP-AMINOBENZOIC ACID,PROPYL ESTERM-METHOXY-N,N-DIMETHYLBENZAMIDEO-METHOXY-N,N-DIMETHYLBENZAM IDEP-METHOXY-N,N-DIMETHYLBENZ AM IDEN-METHYL CARBAMATE,3,5-DIMETHYLPHENYLN-METHYL CARBAMATE,3,4-DIMETHYLPHENYLN-METHYL CARBAMATE,3-ETHYLPHENYLN-METHYL-2-ETHYLPHENYLCARBAMATEN-METHYL-2,3-DIMETHYLPHENYLCARBAMATEN-NETHYL-2,5-DIMET HYLP HENYLCARBAMA TEN-METHYL-3-ETHYLPHENYLCARBAMATEN-METHYL-3,4-DIMETHYLPHENYLCARBAMATEN-METHYL-3, 5-0IMETHYLPHENYLCARBAMATEN-METHYL-4-ETHYLPHENYLCARBAMATEN-METHYL CARBAMATE,3-METHYL,4-METHYLTHIOPHENYLN-METHYL-3-METHYL-4-METHYLTHI0PHENYLCARBAMATEP-AMINOSALICYLIC ACID,N-PROPYL ESTERN-METHYL-2-ETH0XYPHENYLCARBAMATEN-METHYL-3-ETH0XYPHENYLCARBAMATEN-METHYL-4-ETH0XYPHENYLCARBAMATEP-AMINOSALICYLIC ACID,3-HYDR0XYPR0PYL ESTERB-2'-DE0XYTHI0GUAN0SINE (71261)A-Z'-DEOXYTHIOGUANOSINE (71851)ADENOSINEADENOSINEADENOSINEGUANOSINEBENZENE, T-BUTYLBENZENE, T-BUTYLCHLORPHENTERMINECHLORPHENTERMINEPARATHIONPARA-OXONANABASINEANABASINEANABASINEANABASINEANABASINEANABASINEANABASINEANABASINEANABASINE4-(N-METHYL)-3-PRYIDYLBUTENE-l-YLAMINENICOTINENICOTINENICOTINE


NO* SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOLV OCT FORMULA

3801 BENZENE 435 0.98 1.23 B C10H14N23802 XYLENE 435 0.75 1.41 8 C10H14N23803 TOLUENE 435 0.86 1.25 B C10H14N23804 NITROBENZENE 435 0.91 1.62 C10H14N23805 N-BUTYL ACETATE 435 0. 78 1.06 C10H14N23806 CCL4 435 0.94 0.80 B C10H14N238C7 CLCH2CH2CL 435 1· 17 C10H14N23808 N-HEPTANE 435 0.03 C10H14N23809 N-HEPTANE 400 14 -0.80 C10H14N23810 O-OICL. BENZENE 435 1.03 C10H14N23811 PARAFFINS 435 0.05 C10H14N23812 OCTANOL 341 60 1.10 1.10 C10H14N23813 OCTANOL 218 0.33 0.33 C10H14N2013814 OCTANOL 341 60 0.04 0.04 C10H14N2013815 N-HEPTANE 419 -0.85 C10H14N2013816 N-HEPTANE 419 -l. 18 C10H14N2013817 N-hEPTANE 419 -0.89 C10H14N2013818 N-HEPTANE 419 -1.80 C10H14N2013819 N-HEPTANE 419 -0.96 C10H14N2013820 OCTANOL 384 1.43 1.43 C10H14N2023821 N-HEPTANE 419 -1.66 C10H14N2023822 N-HEPTANE 419 -1.55 C10H14N2023823 OCTANOL ' 218 2.19 2.19 C10H14N202S13824 OILS 345 0.05 1.24 A C10H14N2033825 OILS 371 0.24 0.64 B C10H14N4033826 OCTANOL 181 10 -0.22 -0.22 C10H14N507P13827 N-BUTANOL 181 10 -0.52 C10H14N507P13828 PRIM. PENTANOLS 181 10 -0.10 C10H14N507PI3829 HEXANOL 181 18 -0.22 C10H14N507P13830 OCTANOL 181 10 0.28 0.28 C10H14N507P13831 N-BUTANOL 181 10 -0.70 C10H14N507P13832 PRIM. PENTANOLS 181 10 -0.40 C10H14N507P13833 HEXANOL 181 18 -0.30 C10H14N507P13834 OCTANOL 181 10 0.68 0.68 C10H14N508P13835 N-BUTANOL 181 10 -0.70 C10H14N508P13836 PRIM. PENTANOLS 181 10 -0.40 C10H14N508P13837 HEXANOL 181 18 -0.40 C10H14N508P13838 HEXANE 372 0.51 C10H14013839 OCTANOL 56 3.31 3.31 C10H14013840 CYCLOHEXANE 325 1.12 C10H14013841 CYCLOHEXANE 325 1.29 C10H14013842 OCTANOL 65 1.97 1.97 C10H14013843 CYCLOHEXANE 325 1.30 C10H14013844 OCTANOL 255 2.70 2.70 C10H14013845 OCTANOL 186 3.30 3.30 C10H14013846 OILS 173 2.79 3.73 A C10H14013847 OILS 82 2.78 3.72 A C10H14013848 OILS 436 2.65 3.68 A C10H14013849 OLEYL ALCOHOL 82 2.98 3.52 C10H14013850 OCTANOL 186 1.52 1.52 C10H14023851 OILS 327 2.16 3.15 A C10H14023852 PARAFFINS 327 1.78 C10H14023853 OCTANOL 218 1.41 1.41 C10H14G33854 OCTANOL 373 -1.39 -1.39 C10H15CL1N2013855 DIETHYL ETHER 374 1.49 2.17 ß C10H15N13856 XYLENE 422 1.32 1.96 B C10H15N13857 OCTANOL 312 12 3.58 3.58 C10H15N13858 CHCL3 396 31 2.75 2.12 B C10H15N13859 XYLENE 422 1.58 2.23 B C10H15N13860 N-HEPTANE 138 1.24 C10H15NL3861 N-HEPTANE 396 31 0.71 C10H15N13862 DIETHYL ETHER 374 1.46 2.14 B C10H15N13863 N-HEPTANE 421 44 1.63 C10H15N13864 CHCL3 396 31 2.71 2.10 B C10H15N13865 N-HEPTANE 396 31 1.80 C10H15N138 66 OCTANOL 218 0.93 0.93 C10H15N1013867 DIETHYL ETHER 3 0.30 1.12 B C10H15N1013868 CYCLOHEXANE 357 -0.39 C10H15N1013869 CHCL3 405 31 1.05 0.75 B C10H15N1013870 CHCL3 396 31 0.38 0.10 B C10H15N1C13871 I-BUTANOL 4 1.18 1.15 C10H15N1013872 N-HEPTANE 396 31 -3.00 C10H15N1Q13873 CHCL3 396 31 1.30 0.89 B C10H15N1013874 N-HEPTANE 396 31 -1.54 C10H15N1O13875 DIETHYL ETHER 113 2.22 2.05 A C10H15N102S13876 CHCL3 113 3.65 4.08 N C10H15N102S13877 OCTANOL 397 1. 79 1.79 C10H15N53878 OCTANOL 397 0.66 0.66 C10H15N5C13879 OCTANOL 181 10 0. 89 0.89 C10H15N5G10P23880 N-BUTANOL 181 10 -0.52 C10H15N5010P23881 PRIM. PENTANOLS 181 10 0.85 C10H15N5010P23862 HEXANOL 181 18 0.71 C10H15N5010P23863 OCTANOL 437 3.46 3.46 C10H1503P1S13864 OCTANOL 437 1.64 1.64 C10H15G4P13865 OCTANOL 341 60 1.34 1.34 C10H16N23866 OCTANOL 341 60 1.01 1.01 C10H16N23887 OCTANOL 341 6C 0.91 0.91 » C10H16N23888 50ZETHER+50SDMF 125 C. 71 2.57 C10H16N202S13869 OCTANOL 218 1.89 1.89 C10H16N2033890 OILS 345 0. 41 1.56 A C10H16N2033891 OILS 345 0.13 1.31 A CI0H16N2O33892 50*ETHER+5C*DMF 125 0.29 1.52 C10H16N2033893 OCTANOL 134 2. 14 2.14 C10H16N401S i3894 OCTANOL 181 10 1.64 1.64 C10H16N5013P33895 N-BUTANOL 181 10 0.15 C10H16N5013P33896 PRIM. PENTANOLS 181 10 1.04 C10H16N5013P33897 HEXANOL 181 18 1. 18 C10H16N5G13P33898 OCTANOL 218 2.14 2. 14 C10H16013899 DIETHYL ETHER 212 1.45 1.38 A C10H16043900 CHCL3 46 -1.30 0.04 A C1GH1604

NAME

NICOTINENICOTINENICOTINENICOTINENICOTINENICOTINENICOTINENICOTINENICOTINENICOTINENICOTINE3-PYRIDYLHETHYL-N-PYRROLIOINENIKETHAMIDE3-PYRIDVLMETHYL-N-MORPHOLINEUREA,ETHYL,M-TOLYL-UR EA,ETHYL,O-TOLYL-UREA,ETHYL,P-TOLYL-UREA, METHYL ,0-PHENETYL-UREA,N-PROPYLPHENYL-N-METHYL-3-DIMETHYLAMINDPHENYLCARBAMATEUREA,ETHYL,O-ANISYL-UREA,ETHYL,P-ANISYL-BAR8ITURIC ACIO,5-ETHYL-5-METHYLALLYL-2-THIOBARBITURIC ACID, 5-ALLYL-5-I-PROPYLCAFFEINE,ETHOXY3-ADENYLIC ACID3-ADENYLIC ACIO3-AOENYLIC ACIO3- ADENYLIC ACID5-ADENYLIC ACID5-ADENYLIC ACIO5-ADENYLIC ACIO5-AOENYLIC ACIDGUANYLIC ACIDGUANYLIC ACIDGUANYLIC ACIDGUANYLIC ACIDBUTANOL,4-PHENYLP-T-BUTYLPHENOLP-T-BUTYLPHENOLP-T-BUTYLPHENOL2- DECALONEPHENOL,2-METHYL,5-I-PROPYLPROPANE, 1-METHOXY-3-PHENYLTHYMOLTHYMOLTHYMOLTHYMOLTHYMOLCAMPHORQUINONEPHENOL,2-METHOXY-4-PROPYL/P-PROP YLGUAI ACOL/PHENOL,2-METH0XY-4-PR0PYL/P-PR0PYLGUAIACOL1,2-PROPANEOIOL, 3-(2-TOLYLOXY>Nl-BUTYLNICOTINAM IDE CHLORIDEBENZYL PROPYLAMINEl-BENZYLPROPYLAMINEN-BUTYLANILINEMETHAMPHETAMINE/DESOXYEPHEORINEZMETHAMPHET AM INEZDE SOXYEPHEORINEZMETHAMPHETAMINE/DESOXYEPHEDRINEZMETHAMPHETAMINE/DESOXYEPHEORINEZN-METHYL-G-PHENYLPROPYLAMINEPHENETHYLOIMETHYLAMINEPHENTERMINEPHENTERMINEEPHEDRINEEPHEDRINEEPHEDRINEEPHEDRINEEPHEDRINEEPHEDRINEEPHEDRINEPSEUDOEPHEORINEPS EUDOEPHEDRINEN, N-DI ETHYLBENZENESULFONAMIDEN, N-DIETHYLBENZENESULFONAMIOEADENINE,9-PENTYLADENINE,9-(1-HYDROXYMETHYL-BUTYL)ADPADPADPADPO, O-DIETHYL-O-PHENYL PHOSPHOROTHIOATE0,O-DIETHYL-O-PHENYLPHOSPHATEN-BUTYL-3-PYRtDYLMETHYLAMINEN,N-DIETHYL-3-PYRIDYLMETHYLAMINE4- (N-METHYL)-3-PYRIOYLBUTYLAMINE5- S-BUTYL—5-ET-2-THIOBARB I TURIC AC IDZINACTINZBARBITURIC AC ID,5-BUTYL-5-ETHYLBARBITURIC AC ID,5-BUTYL-5-ETHYLBARBITURIC ACID,5-ETHYL-5-S-BUTYLBARBITURIC ACIO, 5-S-BUTYL-5-ETHYL3- METHI0-4-AMlN0-6-CYCL0HEXYL-l,2,4-TRIAZINE-5-0NEATPATPATPATPADAMANTANE,1-HYDROXYCAMPHORIC ACIOCAMPHORIC ACID



3901 XYLENE 46 -1.81 -0.18 A C10H16043902 OCTANOL 348 0.75 0.75 C10H17N1023903 OCTANOL 348 0.48 0.48 C10H17N1023904 OCTANOL 348 0.53 0.53 C10H17N1023905 OCTANOL 134 0.49 0.49 C10H17N5023906 OCTANOL 227 3. 30 3.30 C10H18CL1N2023907 CHCL3 424 46 -3.67 C10H18IIN1023908 CHCL3 67 -2.90 C10H18N2043909 OCTANOL 134 3.21 3.21 C10H18N401S13910 OCTANOL 134 2.68 2.68 C10H18N401S13911 DIETHYL EThER 212 1.76 1.65 A C10H18043912 CHCL3 194 0.04 1.40 A C10H18043913 DIETHYL EThER 2 -0.28 -0. 13 A C10H18063914 OILS 2 -1.48 -0.79 B C10H13063915 OILS 2 -1.48 -0.11 A C10H18063916 OILS 290 0.52 1.66 A CIOH19N1033917 OCTANOL 134 1.78 1.78 C10H19N5013918 PARAFFINS 241 0.52 C10H20N2S13919 DIETHYL EThER 378 44 -1.20 -0.11 B C10H20N2023920 OILS 173 2.27 3.25 A C10H20013921 OILS 224 2.40 3.37 A C10H20013922 OCTANOL 218 4.09 4,09 C10H20023923 N-HEPTANE 139 31 1.87 C10H20023924 OCTANOL 438 1.18 1.18 C10H20063925 CHCL3 425 0.20 0.77 N C10H20063926 CHCL3 425 0.52 1.08 N C10H20063927 CHCL3 396 31 3.37 2.65 B C10H21N13928 N-HEPTANE 396 31 2.24 CIOH2INI3929 DIETHYL ETHER 378 44 -0.46 0.54 B C10H22N20239 30 DIETHYL ETHER 378 44 -0.50 0.50 8 C10H22N2023921 DIETHYL ETHER 3 1.32 1.27 A C10H22023932 OILS 2 -2.25 -1.42 B C10H22053933 DI-BUTYL ETHER 236 17 0.79 C10H2304P13934 OCTANOL 298 4.02 4.02 C10H24SI13935 CYCLOHEXANE 141 2.49 C11H6CL2023936 CYCLOHEXANE 141 3.06 C11H6CL2023937 CYCLOHEXANE 141 2.85 C11H7BR1023938 CYCLOHEXANE 141 2.17 C11H7BR1033939 CYCLOHEXANE 141 2.61 C11H7CL1023940 CHCL3 407 14 1.45 C11H8CL1N1023941 CYCLOHEXANE 141 1.56 C11H8N23942 CYCLOHEXANE 304 1.85 C11H8N23943 CYCLOHEXANE 304 2.04 C11H8N23944 CYCLOHEXANE 304 2.11 C11H8N23945 CYCLOHEXANE 304 1.46 C11H8N2013946 CYCLOHEXANE 304 1.68 CUH8N2013947 CYCLOHEXANE 304 1.94 CUH8N2013948 CYCLOHEXANE 141 0.30 C11H8N2023949 OCTANOL 141 2. 10 2.10 C11H8023950 OCTANOL 141 2.20 2.20 C11H8023951 CYCLOHEXANE 141 1.82 C11H8023952 CYCLOHEXANE' 141 1.84 C11H8023953 CYCLOHEXANE 141 1.88 C11H8023954 CYCLOHEXANE 141 1.87 C11H802S13955 CHCL3 388 3.17 4.10 A C11H8C2S1SE13956 BENZENE 388 2.75 4.07 A C11H802S1SE13957 CHCL3 388 3.17 4.10 A C11H802SE23958 BENZENE 38B 3.16 4.46 A Cl1H8Ü2SE23959 CYCLOHEXANE 304 0.66 C11H8033960 OCTANOL 141 26 1.35 1.35 C11H8033961 CYCLOHEXANE 141 0.48 C11H8033962 OCTANOL 141 1.20 1.20 C11H8033963 CYCLOHEXANE 141 0.79 C11H8033964 CHCL3 388 3.10 4.03 A C11H8Ü3SE13965 BENZENE 388 2.68 4.00 A C11H8Q3SE13966 OCTANOL 65 2.45 2.45 C11H9N13967 OCTANOL 216 1.58 1.58 C11H9N1C13968 PARAFFINS 439 -0.33 C11H10N23969 CYCLOHEXANE 304 -0.73 C11H10N2013970 CYCLOHEXANE 304 -0.54 Cl1H10N2013971 CYCLOHEXANE 304 -1.10 C11H10N2023972 CYCLOHEXANE 304 -0.92 CUH10N2023973 CYCLOHEXANE 304 -0.91 C11H10N2023974 CYCLOHEXANE 2 80 2.02 C11H11N13975 CYCLOHEXANE 141 2.65 C11H11N1043976 CYCLOHEXANE 141 2.30 CllHl1N1Q43977 OCTANOL 235 2.28 2.28 CllHl1N3013978 OILS 284 0.83 1.94 A C11H11N3013979 OCTANOL 393 63 -0.02 -0.02 CllHl1N302S13980 OCTANOL 56 0.00 0. 00 CllHl1N302S13981 DIETHYL EThER 342 -0.40 -0.23 A Cl1 Hi1N302S139 82 DIETHYL EThER 113 -0.26 -0.12 A C11 Hi1N302Sl3983 CHCL3 343 2 0.02 -0.21 8 Cl1 Hi1N3C2S13984 CHCL3 113 0.06 -0.18 B CllHl1N302S13985 CHCL3 393 63 0.04 -0.20 Ü CllHi1N302S13986 BENZENE 343 2 -0. 75 0.03 B Cl 1 HI1N302S13987 I-PÉNT. ACETATE 343 2 0.35 0. 19 CllHl1N302S13988 CCL4 343 2 -2.22 0.00 A Cl1 HI IN302S 1

39 89 OCTANOL 65 46 -2.76 -2. 76 C11H12BR1N139 90 OCTANOL 9 1.14 1.14 = CllHi2CL2N2053991 DIETHYL EThER 440 12 0.62 0.67 A CllH12CL2N2053992 CHCL3 440 12 -0.65 0.64 A C11H12CL2N2053993 BENZENE 440 12 -1.45 0.00 A C11H12CL2N2053994 ETHYL ACETATE 440 1.52 1.57 C11H12CL2N2G53995 PARAFFINS 440 -1.48 CLlH12CL2N2053996 OLEYL ALCOHOL 406 2.93 3.50 C11HL2CL3N102S13997 CHCL3 306 1.70 2.69 A C11H12I IN1Q4S13998 CCL4 306 -0. 18 1.69 A C11H12I1N104S13999 CLCH2CH2CL 306 1.70 C11Hl2I1N104S14000 DIETHYL EThER 306 0.67 C. 66 A Cl1 Hi21 1N105S1

NAME

CAMPHORIC ACIDN-PENTANOYLCYCLOBUTANECARBOXAMIOEN- - ANOYLCYCLO BUT ANECARBOXAMIDEN-T-PENTANOYLCYCLOBUTANECARBOXAMIOE3-MQRPHOLINO-4-AM INO-6-I-PR-l*2*4-TRIAZINE-5-ONE1-(2-CLETI-3(4-MECYCLOHEXYL)-l-NITROSOUREA (95441)QU INUCLIDINOL-3-ACETATE METHIODIOE0, L,-LYSINE,DIACETYL3-N-9UTYLTHI0-4-AMINQ-6-I-PR-l,2,4-TRIAZINE-5-0NE3-METHI0-4-AMIN0-6-N-HEXYL-1,2,4-TRIAZINE-5-ONESEBACIC ACIDSEBACIC ACIDTRIETHYLENE GLYCOL DIACETATETRIETHYLENE GLYCOL,DIACETATETRIETHYLENE GLYCOL,DI ACETATEETHYLPROPYLACETURETHANE/EPRONALZ3- N-BUTYLAMIN0-4-AMIN0-6-I-PR-1,2,4-TRIAZINE-5-ONEN-HEPTYLETHYLENETHIOUREAN-ALLYLCARBAMIC AC ID,DIETAMINOETHYL ESTERMENTHOLMENTHOLDE CANOIC ACIDDECANOIC ACIDGLUCOPYRANOS I DE,4-T-BUTYL (BETA)GLUCOSE,2,3,4,6-TETRAMETHYLB-METHYLGLUCOSIDE,2,3,4-TRIMETHYLPROPYLHEXEDRINEPROPYLHEXEDRINEN-PROPYLCARBAMIC ACID,DIETAHINOETHYL ESTERN-I-PROPYLCARBAMIC AC ID,OIETAMINOETHYL ESTEROECAMETHYLENEGLYCOLTETRAETHYLENEGLYCQL,DIMETHYL ETHERDI-AMYLPHOSPHATESILANE, OCTYL-DIMETHYL1.4- NAPHTHOQUINONE,2,3-DICHLOROe5-METHYL1.4- NAPHTHOQUINONE,2,3-OICHLORO,6-METHYL1.4- NAPHTHOQUINONE,2-METHYL,3-BROMO1.4- NAPHTHOQUINONE,2-BROMO,3-METHOXY1.4- NAPHTHOQUINONE,2-METHYL,3-CHLORO5- CHL0R0-8-ACET0XYQUINOLINEMALONONITRILE, A-METHYLBENZALMALONONITRILE,2-METHYLBENZALMALONONITRILE,4-METHYL BENZALMALONONITRILE,3-METHYLBENZALMALONONITRILE,4-METH0XYBENZALMALONONITRILE,3-METHOXYBENZALMALONONITRILE,2-METHOXYBENZALMALONONITRILE,3-METH0XY-4-HYDR0XYBENZALlt 4-NAPHTHOQUINONE, 6-METHYL1.4- NAPHTHOQUINONE, 2-METHYL1.4- NAPHTHOQUÍNONE,6-METHYL1.4- NAPHTH0QUIN0NE,5-METHYL1.4- NAPHTHOQUINONE,2-METHYL1.4- NAPHTHOQUINONE,2-METHYLTHIO1-(2-SELENOPHEN-YL)-3(2-THIENYL)-1,3-PROPANEDIONE1-(2-SELENOPHEN-YL)-3(2-THIENYL)-l,3-PROPANEDIONE1.3- DI(2-SELENOPHEN-YL1-1,3-PROPAÑEDIONE1, 3-DK 2-SELENOPHEN-YL )-1,3-PROPANEDI ONECOUMARIN,3-ACETYL1.4- NAPHTHOQUINONE, 2-METHOXY1.4- NAPHTHOQUINONE,2-METHOXY1.4- NAPHTHOQUINONE,2-METHYL-3-HYDROXY1.4- NAPHTHOQUINONE,2-METHYL,3-HYDROXY1-(2-SELENOPHEN-YL)-3< 2-FURYL)-1,3-PROPAÑEDI ONE1- (2-SELENOPHEN-YL)-3< 2-FURYL)-1,3-PROPANEDIONE4- PHENYL PYRIDINE6- ACETYLQUINOLINE2- (P-AMINOPHENYL)-PYRIOINECYANOACETAM IDE,2-METHYLBENZALCYANOACETAM IDE,4-METHYLBENZALCY ANOACET AM IDE,4-M ETHO XYBENZALCYANOACETAMIDE,2-METHOXYBENZALCYANOACETAMIDE,3-METHOXYBENZAL2,6-01 METHYLQUINOLINESTYRENE,3,4-DIOXYMETHYLENEtB-NITRO,B-ETHYLSTYRENE,4-METHOXYCARBONYL,B-NITRO,B-METHYLl-PHENYL-3,5-0IMETHYL-4-NITROSOPYRAZOLEl-PHENYL-3,5-01METHYL-4-NI TROSOPYRAZOLESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINESULFAPYRIDINEET HYLQUINOLIN IUM BROMIDECHLORAMPHENICOLCHLORAMPHENICOLCHLORAMPHENICOLCHLORAMPHENICOLCHLORAMPHENICOLCHLORAMPHENICOLN-TRICLMETHI0-4,5-0 IMETHYLTETRAHYDROPHTHALIMIDEN-(P-10DOBENZENESULFONYL)PROLINEN-(P-IODOBENZENESULFONYL)PROLINEN- (P-10DOBENZENESULFONYL)PROLINEN-(P-10DOBENZENESULFONYL )HYDROXYPROLINE


NO. SOLVENT REF FOOT LOOP LOG P EMPIRICAL NAMENOTE SQLV OCT FORMULA

4001 CHCL3 306 -0.72 0.55 A C11H12I1N105S1 N-(P-IOOOBENZENESULFONYL)HYDROXYPROLINE4002 ETHYL ACETATE 306 12 1.65 1.78 A C11H12I1N105S1 N-(P-IOOOBENZENESULFONYL)HYOROXYPROLINE4003 CCL4 306 -2.00 0.15 A C11H12I1N1G5S1 N-(P-IOOOBENZENESULFONYLJHYDROXYPROLINE4004 CLCH2CH2CL 306 -0.25 C11H12I1N105S1 N-(P-IOOOBENZENESULFONYLÍHYDROXYPROLINE40C5 DIETHYL ETHER 306 1.23 1.25 A C11H12I1N1G6S1 N-(P-IODOBENZENESULFONYL)GLUTAMIC ACID4006 CHCL3 306 12 -2.00 -0.58 A CllHl¿I1N1Q6S1 N-(P-1 ODDBENZENESULFONYL)GLUTAMIC ACID40C7 CLCH2CH2CL 306 -1. 15 C11H12I1N106S1 N-(P-IOOOBENZENESULFONYLIGLUTAMIC ACID4008 OILS 382 24 4.99 5.72 A C1L HI 21203 BENZOIC ACID,4-OH,3,5-DI-10D0,BUTYL ESTER4009 OILS 382 24 5.01 5.75 A C11 HI 21203 BENZOIC AC ID,4-OH,3»5-OI-IODO»S-BUTYL ESTER4010 OILS 382 24 2.35 3.33 A C11H12I204 BENZOIC ACID,4-OH,3,5-DI-IODO,O-OH-BUTYL ESTER4011 N-HEPTANE 441 12 -4.52 C11H12N2 TETRAHYDRO-B-CARBOLINE4012 OCTANOL 186 0.23 0.23 C11H12N201 ANTIPYRINE4013 DIETHYL ETHER 3 -1.14 -0.16 B C11H12N201 ANTIPYRINE4014 CHCL3 394 0.88 0.53 B CL1H12N201 ANTIPYRINE4015 CHCL3 344 12 1.45 1.00 B C11H12N201 ANTIPYRINE4016 CHCL3 254 12 1.33 0.91 B Cl i H12N201 ANTIPYRINE4017 CHCL3 338 44 1.45 1.01 8 CllH12N2C1 ANTIPYRINE4018 OILS 2 -1.49 -0.12 A C11H12N201 ANTIPYRINE4019 OILS 69 -1.16 0.15 A C11H12N201 ANT IPYRINE4020 BENZENE 338 44 -1.05 C11H12N201 ANTIPYRINE4021 I-6UTANOL 4 0.51 0.21 CllH12N201 ANTIPYRINE4022 N-HEPTANE 254 -2.30 CllH12N201 ANTIPYRINE4023 N-HEPTANE 338 44 -1.40 CllH12N201 ANTIPYRINE4024 N-HEPTANE 340 -2.30 C11H12N201 ANTIPYRINE4025 OLEYL ALCOHOL 82 -0.52 0.05 C11H12N201 ANTIPYRINE4026 OCTANOL 218 1.53 1.53 C11H12N202 HYOANTOIN,5-ETHYL-5-PHENYL4027 CYCLOHEXANE 304 -2.86 C11H12N202 MALONAMIOE,2-METHYLBENZAL4028 CYCLOHEXANE 304 -2.80 C11H12N202 MALONAMIOE,4-METHYLBENZAL4029 CYCLOHEXANE 304 -2.68 C11H12N202 MALONAMIOE,3-METHYLBENZAL4030 OCTANOL 56 -1.04 -1.04 CllH12N202 TRYPTOPHAN, DL4031 CYCLOHEXANE 304 -4.00 C11H12N203 MALONAMIOE,2-METHOXYBENZAL4032 CYCLOHEXANE 304 -3.52 C11H12N203 MALONAMIOE,4-METHOXYBENZAL4033 CYCLOHEXANE 304 -3.42 C11H12N203 MALONAMIDE»3-METHOXYBENZAL40 34 OCTANOL 393 63 0.13 0.13 C11H12N402S1 SULFAMERAZINE4035 OCTANOL 56 0. 14 0. 14 CUH12N4C2S1 SULFAMERAZINE4036 DIETHYL ETHER 113 15 -0.18 -0.05 A CllH12N402S1 SULFAMERAZINE4037 CHCL3 343 2 0.38 0.09 8 CllH12N402S1 SULFAMERAZINE4038 CHCL3 113 15 0.45 0.15 B C11H12N4G2S1 SULFAMERAZINE4039 CHCL3 393 63 0.48 0.18 B C11H12N402S1 SULFAMERAZINE4040 BENZENE 343 2 -0.69 0.07 B C11H12N402S1 SULFAMERAZINE4041 I-PENT. ACETATE 343 2 0.32 0.16 CllH12N402S1 SULFAMERAZINE4042 CCL4 343 2 -1.66 0.46 A C11H12N402S1 SULFAMERAZINE4043 I-BUTANOL 130 13 0.32 -0.06 C11H12N403S SULFAMETHOXYPYRIOAZINE4044 I-BUTANOL 130 13 0.85 0.69 CUH12N403S SULFAMETHOXYPYRIDAZINE4045 OCTANOL 393 63 0.40 0.40 C11H12N403S1 SULFAMETHOXYPYRIOAZINE4046 CHCL3 343 2 0.62 1.17 N C1ÍH12N403S1 SULFAMETHOXYPYRIDAZINE4047 CHCL3 344 44 0.90 1.38 N CUH12N4C3S1 SULFAMETHOXYPYRIDAZINE4048 CHCL3 393 63 0.67 0.34 B C11H12N403S1 SULFAMETHOXYPYRIDAZINE4049 BENZENE 343 2 -0. 57 0.82 A Cl1H12N403S1 SULFAMETHOXYPYRIDAZINE4050 I-PENT. ACETATE 343 2 0.12 -0.05 C11H12N403S1 SULFAMETHOXYPYRIOAZINE4051 CCL4 343 2 -2.52 -0.25 A C11 Hi2N403S l SULFAMETHOXYPYRIDAZINE4052 OCTANOL 393 63 0.85 0. 85 CUH12N403S1 SULFAMONOMETHOXINE4053 CHCL3 343 2 0.63 1.18 N CHH12N403SI SULFAMONOMETHOXINE4054 CHCL3 393 63 0.71 1.26 N C11H12N403S1 SULFAMONOMETHOXINE4055 BENZENE 343 2 -0.10 1.31 A C11H12N4G3S1 SULFAMONOMETHOXINE4056 I-BUTANOL 130 13 0.60 0. 34 C11H12N403S1 SULFAMONOMETHOXINE4057 I-PENT. ACETATE 343 2 1.17 1.03 CL1H12N403S1 SULFAMONOMETHOXINE4058 CCL4 343 2 -0.70 1.25 A C11HL2N403SI SULFAMONOMETHOXINE40 59 CYCLOHEXANE 304 3.27 C11H1202 CINNAMIC ACID,ETHYL ESTER4060 OCTANOL 10 2.33 2.33 C11H1203 5- INDANOXYACETIC ACID4061 N-BUTANOL 295 52 0.30 -0.08 C11H13CL1N202 TRYPTOPHANE HYDROCHLORIDE4062 CYCLOHEXANE 141 3.82 C11H13N102 STYRENE,4-1-PROPYL,B-NI TRO4063 CYCLOHEXANE 141 3.10 C11H13N102 STYRENE,4-METHYL,B-NITRO,B-ETHYL4064 CYCLOHEXANE 141 3.61 CL1H13N102 STYRENE,2-METHYL,B-NI TRO,B-ETHYL4065 CHCL3 67 -0. 70 C11H13N103 L-PHENYLALANINE,ACETYL4066 CYCLOHEXANE 141 3.07 CL1H13N103 STYRENE,2-ETHOXY,B-NITRO,B-METHYL4067 CYCLOHEXANE 141 2.49 C1LH13N103 STYRENE,4-METHOXY,B-NI TRO,B-ETHYL4068 CYCLOHEXANE 141 2.88 C11H13N103 STYRENE,2-METHOXY,B-NITRO,B-ETHYL4069 CYCLOHEXANE 141 2.88 C11H13N103 STYRENE,3-METHOXY,B-NI TRO,B-ETHYL4070 CHCL3 67 -2.78 C11H13N104 N-ACETYLTYROSINE/LZ4071 ETHYL ACETATE 67 -0.15 -0.21 CL1H13N104 N-ACETYLTYROSINEZLZ4072 DIETHYL ETHER 431 -0.66 -0.43 A C11H13N104 BENZOYLTHREONINE4073 CYCLOHEXANE 141 1.71 C11H13N104 STYRENE,3,4-0IMETHOXY,B-NITRO,B-METHYL4074 CYCLOHEXANE 141 2.49 C11H13N104 STYRENE,2,5-OIMETHOXY,B-NITRO,B-METHYL4075 CYCLOHEXANE 141 2.54 C11H13N104 STYRENE,2,4-0IMETHOXY,B-NITRO,B-METHYL4076 CYCLOHEXANE 141 2.57 C11H13N104 STYRENE,2,3-OIMETHOXY,B-NITRO,B-METHYL4077 CYCLOHEXANE 141 1.49 C11H13N104 STYRENE,4-HYDROXY,3-ETHOXY,B-NITRO,B-METHYL4078 CYCLOHEXANE 141 1.57 C11H13N104 STYRENE,4-HY0R0XY,3-METHOXY,B-NITRO,B-ETHYL4079 CHCL3 338 44 1.17 0.77 8 C11H13N301 4-AM INOANT IPYRINE40 80 BENZENE 338 44 -0.92 C11H13N301 4-AMINOANT IPYRINE4081 N-HEPTANE 338 44 -1.52 C11H13N301 4-AMINOANTIPYRINE4082 OCTANOL 393 63 1.15 1.15 C11H13N303S1 SULFISOXAZOLE4083· OCTANOL 56 1.01 1.01 C11H13N303S1 SULFISOXAZOLE4084 CHCL3 343 2 0.64 1.19 N C11H13N303S1 SULFISOXAZOLE4085 CHCL3 393 63 0.94 1.35 N C11H13N303S1 SULFISOXAZOLE4086 CHCL3 415 44 0.07 0.67 N C11H13N303SÍ SULFISOXAZOLE4087 BENZENE 343 2 -0.07 1.34 A Cl1H13N303S1 SULFISOXAZOLE4088 I-PENT. ACETATE 343 2 1.35 1.22 C11H13N303S1 SULFISOXAZOLE40 89 CCL4 343 2 -1.48 0.61 A C11H13N303S1 SULFISOXAZOLE4090 N-HEPTANE 415 44 -3. 57 C11H13N303SI SULFISOXAZOLE’4091 N-HEPTANE 416 14 0.98 C11H14CL1N103 P-AMINOSALICYLIC ACID,4-CHLOROBUTYL ESTER4092 N-HEPTAN6 138 1.78 C11H14F3NI N-METHYLNORFENFLURAMINE4093 CHCL3 306 1.38 2.41 A C11H14I1NL04S1 N-(P-IODOBENZENESULFONYL)VALINE4094 CCL4 306 -0.32 1.57 A C11H14I1N104S1 N-(R-IOOOBENZENE$ULFONYU VALINE4095 CLCH2CH2CL 306 1.60 C11H14I1N104S1 N-(P-IODOBENZENESULFONYL1 VALINE4096 CHCL3 306 12 1.38 2.41 A CllHI4I1N104S2 N-(P-IOOOBENZENESULFONYL)METHIONINE4097 CCL4 306 -0.58 1.35 A C11H14I1N104S2 N-(P-IOOOBENZENESULFONYLMETHIONINE4098 CLCH2CH2CL 306 1.30 C11H14I1N104S2 N- (P-IODOBENZENESULFOI<ffL METHIONINE4099 OCTANOL 430 46 -0.69 -0.69 * C11H14N2.H3P04 5-METHYLTRYPTAMINE PHOSPHATE4100 OCTANOL 430 46 -1.57 -1.57 * C11H14N201.H3P04 5-METHOXYTRYPTAMINE PHOSPHATE


NO. SOLVENT REF FOOT LOGP LOGP EMPIRICALN07E SOLV OCT FORMULA

4101 CYCLOHEXANE 141 2.56 C 11H14N2G24102 CHCL3 399 1 2.15 1.62 B C11H14N2034103 I-PENT. ACETATE 399 1 1.93 1.82 C11H14N2034104 CCL4 399 1 0.84 C11H14N20341C5 MIXED SOLV#1 433 0.88 C11H14N2C341C6 OCTANOL 428 -0.03 -0.03 C11H14N2054107 OCTANOL 226 0.09 0.09 C11H14N404S14108 OCTANOL 255 2.42 2.42 C11H14014109 OCTANOL 255 2.77 2.77 C11H14024110 OCTANOL 255 2.77 2.77 C11H14024111 OILS 362 0.84 1.98 A C11H14024112 OILS 385 1.41 2.47 A C11H14024113 OILS 417 1.46 2.52 A C11H14024114 OILS 361 1.03 2.19 A C11H14024115 OCTANOL 56 3.57 3.57 C11H14034116 OCTANOL 10 2.59 2.59 C11H14034117 OCTANOL 10 2.69 2.69 C11H14034118 OCTANOL 10 2.71 2.71 C11H14034119 OILS 345 0.63 1.76 A C11H15BR1N2034120 OCTANOL 437 3.46 3.46 C11H15CL206P1S14121 TOLUENE 150 3.28 4.45 A CllH15N1014122 CHCL3 396 31 2.28 1.73 B C11H15N1014123 N-FEPTANE 396 31 0.32 C11H15N1014124 OLEYL ALCOHOL 390 44 2.77 3.31 C11H15N1024125 I-PENT. ACETATE 418 3 3.76 3.72 C11H15N1024126 I-PENT. ACETATE 418 3 3.78 3.74 C11H15N1024127 I-PENT. ACETATE 418 3 3.58 3.52 C11H15N1024128 I-PENT. ACETATE 418 3 3.08 3.01 C11H15N1024129 HEXANE 391 1.09 C11H15N1024130 HEXANE 391 0.89 C11H15N1024131 HEXANE 391 0.93 C11H15N1024132 OCTANOL 384 2.31 2.31 C11H15N1024133 OCTANOL 384 2.40 2.40 C11H15N1024134 OCTANOL 384 2.63 2.63 C11H15N1024135 OCTANOL 384 2.80 2.80 C11H15N1024136 OCTANOL 255 -0.36 -0.36 C11H15N1024137 HEXANE 391 1.48 C11H15N1G2S14138 N-HEPTANE 370 14 1.17 C11H15N1034139 OCTANOL 384 1.52 1.52 C11HL5N1G34140 HEXANE 376 -0. 14 CllH15N1034141 N-HEPTANE 370 14 0.18 CllH15N1G44142 CHCL3 322 -2,00 -1.25 N C11H15N5054143 N-FEPTANE 421 44 2.69 C11H16CL1N14144 OCTANOL 437 2.92 2.92 C11H16CL104P1S14145 OCTANOL 349 2.20 2.20 C11H16N105P14146 OCTANOL 437 2.01 2.01 Cl 1H16N LG6P1S14147 OCTANOL 341 60 1.68 1.68 C11H16N24148 OCTANOL 341 60 0.96 0.96 C11H16N24149 PARAFFINS 316 0.55 C11H16N24150 OCTANOL 341 60 1.34 1.34 C11H16N24151 N-FEPTANE 419 -0.92 C11H16N2014152 N-HEPTANE 419 -1.20 C11H16N2014153 N-HEPTANE 419 -1.07 C11H16N2C14154 N-HEPTANE 419 -0.25 CllH16N2014155 N-FEPTANE 419 -0.28 CUH16N2014156 N-HEPTANE 419 -0.49 Cl1H16N2014157 N-HEPTANE 419 -0.49 C11H16N2014158 HEXANE 391 0.12 C11H16N2024159 N-HEPTANE 400 14 -3.25 C11H16N2024160 501ETHER+5C1DMF 125 0.82 2.84 CllH16N202S14161 501ETHER+5C1DMF 125 0.52 2.10 C11H16N2034162 50*ETHER*501DMF 125 0.61 2.32 CllH16N2034163 OILS 345 0.39 1.55 A C11H16N2034164 HEXANE 372 1.02 C11H16014165 CHCL3 396 31 3.46 2.74 B CUH17N14166 N-HEPTANE 396 31 2.03 C11H17N14167 DIETHYL ETHER 374 1.80 2.44 B C11H17N14168 CHCL3 396 31 3.25 2,56 8 C11H17N14169 N-HEPTANE 138 1.88 C11H17N14170 N-HEPTANE 396 31 1.59 CUH17N14171 CHCL 3 396 31 2.94 2.29 B C11H17N14172 N-HEPTANE 396 31 2.04 C11H17N14173 OCTANOL 255 2.73 2.73 C11H17N14174 N-HEPTANE 421 44 2.03 C11H17N14175 XYLENE 422 1.81 2.47 B C11H17N14176 OCTANOL 302 2.29 2.29 C11H17N1014177 CHCL3 396 31 1.91 1.41 B CllH17N1014178 N-HEPTANE 396 31 -0.04 C11H17N1014179· OCTANOL 397 1.16 1.16 C11H17N50141 0 OCTANOL 437 2.24 2.24 CllH1704P1S14181 OCTANOL 437 0.00 0.00 C11H1706P1S14182 OCTANOL 65 46 -3.38 -3.38 C11H188R1N1418* OCTANOL 65 53 -2.03 -2.03 CHH18BR1N14184 OCTANOL 341 60 1.23 1.23 C11H18N24185 OCTANOL 341 60 1.49 1.49 C11H18N24186 N-HEPTANE 400 14 -2.48 CUH18N202.HBR4187 OCTANOL 218 2.98 2.98 C11H18N202S14188 CHCL3 399 1 2.51 2.95 N C11H18N202S14189 I-PENT. ACETATE 399 1 3.00 2.94 C11H18N202S14190 CCL4 399 l 1.58 3.21 A C11H18N202S14191 CHCL3 338 44 2.22 2.69 N C11H18N202S14192 OILS 442 1.95 2.96 A C11H18N202S14193 OILS 398 44 1.80 2.83 A C11H18N202S14194 BENZENE 338 44 0.51 C11H18N202S14195 N-HEPTANE 254 0.52 C11H18N202S14196 N-HEPTANE 338 44 0.19 CUH18N202S14197 N-HEPTANE 340 0.52 CllH18N202S14198 OCTANOL 218 2.24 2.24 CUH18N2034199 OILS 345 0.46 1.61 A CUH18N2034200 OCTANOL 399 2.07 2.07 * CUH18N203

NAME

STYRENE,4-DIMETHYL AMINO,B-NITRO,B-METHYLALLOBARBITAL,N-METHYLALLOBARBITAL,N-METHYLALLOBARBITAL,N-METHYLALLOBARBI TAL,N-METHYLN-ACETYL-A-HYDR0XYMETHYL-B-0H-4-NITROPHENETHYL AMINE6-METHYLTHI0-9-B-D-RIBOFURANOSYL-9-H-PURINE (40774)2-PENTANONE,5-PHENYLACETIC ACID,G-PHENYLPROPYL ESTER4-PHENYLBUTYR1C AGIO,METHYL ESTERA-PHENYLVALERIC ACID2- PHENYLVALERIC ACID4- PHENYLVALERIC ACID5- PHENYLVALERIC ACIDP-HYDROXYBENZOIC ACID,BUTYL ESTERPHENOXYACETIC AC ID,3-ISOPROPYLPHENOXYACETIC AC 10,4-ISOPROPYLPHENOXYACETIC AC ID,3-PROPYLBARBITURIC ACID,S-BUTYL,B-8R0M0ALLYL0,0-01ET-0-(2,6-CL 2-4-MESULF0NYLPHENYL)PHOSPHATEN-BUTYL-SALICYLIDENEIMINE 1SCHIFF BASE)PHENMETRAZINEPHENMETRAZINEP-AMINOBENZOIC ACID,BUTYL ESTERP-AMINOBENZOIC ACID,I-8UTYL ESTERP-AMINOBENZOIC ACID,N-BUTYL ESTERP-AMINOBENZOIC ACID, SEC-BUTYL ESTERP-AMINOBENZOIC ACID,T-8UTYL ESTERN-METHYL CARBAMATE,3-I-PROPYLPHENYLN-METHYL CARBAMATE,3,4,6-TRI METHYL PHENYLN-METHYL CARBAMATE,3,4,5-TRI METHYLPHENYLN-METHYL-2-I-PROPYLPHENYLCARBAMATEN-METHYL-2-PROPYLPHENYLCARBAMATEN-METHYL-3-l-PROPYLPHENYLCARBAMATEN-METHYL-4-I-PROPYLPHENYLCARBAMATEVALERIC ACID,2-AMIN0-5-PHENYLN-METHYL CARBAMATE,3,5-0IMETHYL,4-METHYLTHI0PHENYLP-AMINOSALICYLIC ACID,N-BUTYL ESTERN-METHYL-2-I-PROPOXYPHENYLCARBAMATEN-METHYLCARBAMIC ACID,0-I-PROPOXYPHENYL ESTERP-AMINOSAL ICYLIC ACID,4-HYDROXYBUTYL ESTER1-METHYLGUANOSINEG-1P-CHLOROPHENYL)-PROPYLOIMETHYLAMINE0,O-DIET-0-(3-CL-4-METHYLTHI0PHENYL)PHOSPHATEPHOSPHONATE,0-(P-NI TROPHENYL)-0-PROPYL E THYL0,O-DIET-0-(2-NITR0-4-METHI0PHENYL)PHOSPHATE4-( , - ETHYL)-3-PYRIDYLBUTENE-1-YLAMINEMETHYLANA8ASINE4- (N-P IPERIDYL1-ANILINE3- PYRI0YLETHYL-2-< N-PYRROLIOINE)UREA,ETHYL-M-PHENETYL/UNSYM/UREA,ETHYL-O-PHENETYL/UNSYM/UREA,ETHYL-P-PHENETYLZUNSYM/UREA,N-BUTYLPHENYL-UREA, N-PROPYL, M-TOLYL-UREA,N-PROPYL,O-TOLYL-UREA,N-PROPYL,P-TOLYL-N-HETHYL CARBAMATE,3-METHYL,4-DI METHYLAMINOPHENYLPILOCARPINE5- ALLYL-5-I-BUTYL-2-TH10BARBITURIC ACID/8UTHALITAL/5-ALLYL-5-8UTYLBARBITURIC ACID5-ALLYL-5-I-PR-l-METHYLBARBITURIC ACIDBARBITURIC AC ID,ALLYL,S-BUTYLPENTANOL,5-PHENYL01 METHYLAMPHETAMINE01 METHYLAMPHETAMINEN-ETHYL-G-PHENYLPROPYLAMINEETHYLAMPHETAMINEET HYL AMPHETAMINEETHYLAMPHET AMINEMEPHENTERMINEMEPHENTERMINEG-PHENYLPROPYLDIMETHYLAMINEG-PHENYLPROPYL01METHYLAMINEPROPYL AMINE,N-ME,N-(1-BENZYL)P-DIETHYLAMINOBENZYL ALCOHOLMETHYLEPHEORINEMETHYLEPHEORINEADENINE,9-(1-HYDROXYMETHYL-PENTYL)0,O-DIETHYL-0-(4-METHYLTHIOPHENYL)PHOSPHATE0,0-01 ETHYL-0-(4-METHYLSULF0NYLPHENYL)PHOSPHATEBENZYL DIMETHYLETHYLAMMONIUM BROMIDEHEXYLPYRIDINIUM BROMIDEN,N-0IETHYL-3-PYRIDYL ETHYLAMINE4- (N,N-DIMETHYL)-3-PYRIDYLBUTYLAMINESPIR0-(N'-METHYLPIPERIDYL-4·)-N-ETSUCCINIMIDEBARBITURIC ACID,5-ETHYL-5-I-AMYL-2-THI0BARBITURIC ACID,5-ETHYL-5-I-AMYL-2-THI0BARBITURIC ACID,5-ETHYL-5-I-AMYL-2-THI0BARBITURIC ACID,5-ETHYL-5-1-AMYL-2-THI0BARBITURIC AC ID,ET,1-MEBU,2-THIO/THIOPENTAL/BARBITURIC AC ID,ET,1-MEBU,2-THIO/THIOPENTAL/BARBITURIC ACIO,ET,1-MEBU,2-THIO/THIOPENTAL/BARBITURIC AC ID,ET,1-MEBU,2-THIO/THIOPENTAL/BARBITURIC ACID,ET-1-MEBU,2-THIO/THIOPENTAL/BARBITURIC ACID,ET,1-MEBU,2-THIO/THIOPENTAL/BARBITURIC ACID,ET,1-MEBU,2-THIO/THIOPENTAL/BARBITURIC AC 10, 5-AHYt*-5-ETHYLBARBITURIC ACID,5-AMYL-5-ETHYLBARBITURIC ACID,5-ETHYL-5-I-AMYL/AMOBARBITAL/



4201 CHCL3 399 1 1.73 2.24 N C11H18N203 BARBITURIC ACID,5-ETHYL-5-I-AMYL/AM08ARBITAL/4202 OILS 345 0.46 1.61 A C11H18N203 BARBITURIC ACID,5-ETHYL-5-I-AMYL/AMOBARBI TAL/4203 BENZENE 399 1 0. 72 2.10 A CllH18N203 BARBITURIC ACID, 5-ETHYL-5-I-AMYL/AMOBARBITAL/4204 I-PENT. ACETATE 399 1 2.13 2.03 C11H18N203 BARBITURIC ACID,5-ETHYL-5-I-AMYL/AMOBARBI TAL/4205 CCL4 399 1 0,34 2.22 A C11H18N203 BARBITURIC ACID,5-ETHYL-5-I-AMYL/AMOBARBI TAL/4206 OCTANOL 399 2.03 2.03 C11H18N203 BARBITURIC ACID,5-ET-5-Íl-MEBUl/PENTOBARBITAL4207 CHCL3 399 1 1.38 1.90 N C11H18N203 BARBITURIC ACID,5-ET-5-Il-MEBUl/PENTOBARBITAL/4208 OILS 345 0.64 1.77 A C11H18N203 BARBITURIC ACID,5-ET-5-Í1-MEBU)/PENTOBARBITAL/4209 OILS 398 44 0.76 1.88 A C11H18N203 BARBITURIC ACID,5-ET-5-Il-ME BUI/PENTOBARBITAL/4210 BENZENE 399 1 0.51 1.90 A C11H18N203 BARBITURIC ACID,5-ET-5-Il-MEBUl/PENTOBARBITAL/4211 I-PENT. ACETATE 399 1 2.03 1.93 C11H18N203 BARBITURIC ACID,5-ET-5-Í1-MEBU1/PENTOBARBITAL/4212 CCL4 399 1 -0.03 1.80 A C11H18N203 BARBITURIC ACID,5-ET-5-Il-MEBU1/PENTOBARBITAL/4213 N-HEPTANE 340 -1.30 C11H18N203 BARBITURIC ACID,5-ET-5-Il-MEBUl/PENTOBARBITAL/4214 50%ETHER 50%DMF 125 0.53 2.12 C11H18N203 BARBITURIC ACID,5-ET-5-(1-MEBU)/PENTOBARBITAL/4215 OCTANOL 218 0.35 0.35 C11H18N204 BARBITURIC ACID, 5-ETHYL-5Í 30H-1-METHYLBUTYL)4216 OCTANOL 348 0.89 0.89 C11H19N1G2 N-HEXANOYLCYCLOBUTANECARBOXAMIDE4217 CHCL3 424 46 -3.20 C11H20I1N102 N-METHYL-I-QUINUCLIDINOL-3-ACETATE METHIODIDE4218 CHCL3 424 46 -3.71 C11H20I1N102 TROPINYL ACETATE-METHIODIDE/TRANS/4219 CHCL3 424 46 -3.09 C11H20I1N102 TROPINYL ACETATE-METHIODIOE/CIS/4220 SEC-BUTANOL 84 19 -1.31 -2.34 C11H21N505 ARGINYLGLUTAMIC ACID4221 CHCL3 424 46 -3.28 C11H22I1N102 1,2,6-TRIMETHYL-4-ACETYL PIPERIDINE METHIODIDE4222 CHCL3 424 46 -3.09 C11H22I1N102 1,3,5-TRIMETHYL-4-ACETYL PIPERIDINE METHIODIDE4223 DIETHYL EThER 378 44 -1.06 -0.Ó1 B CllH22N203 MORPHOLINOFORMIC AC10,DIETAMINOETHYL ESTER4224 PARAFFINS 241 1.08 C11H22N2S1 N-OCTYLETHYLENETHIOUREA4225 CHCL3 424 46 -2.70 C11H24IINI 1,2,2,6,6-PENTAMETHYLPIPERIDINE METHIODIDE4226 CHCL3 424 46 -2.52 C11H24IINI 1,3,3,5,5-PENTAMETHYLPIPERIDINE METHIODIDE4227 DIETHYL EThER 378 44 -0.12 0.83 B C11H24N202 N-BUTYLCAR8AMIC AC ID,DIETAMINOETHYL ESTER4228 DIETHYL EThER 378 44 -1.02 0.04 B C11H24N202 N-T-BUTYLCARBAMIC AC ID,DIETAMINOETHYL ESTER4229 DIETHYL EThER 378 44 -0.73 0.30 B C11H24N202 N,N-DIETHYLCARBAM IC AC ID,DIETAMINOETHYL ESTER4230 DIETHYL EThER 378 44 -1.07 0.00 B C11H24N202 N-SEC-BUTYLCAR8AMIC ACID.DIETAMINOETHYL ESTER4231 OCTANOL 235 1.68 1.68 C11H2402SN1 TRIPROPYLTIN ACETATE4232 OCTANOL 297 46 -1.07 -1.07 C11H26IINI TRIMETHYL-OCTYL-AMMONIUM IODIDE4233 OCTANOL 297 46 -2.19 -2.19 C11H26I1N1 TRIPROPYL-ETHYL-AMMONIUM IODIDE4234 OCTANOL 298 4.24 4.24 C11H26SI1 SILANE, OCTYL-TRIMETHYL4235 CYCLOHEXANE 304 1.96 C12H6F2N2 MALONONITRILE,2,6-DIFLUOROCINNAMAL4236 CYCLOHEXANE 304 1.96 C12H7CL1N2 MALONONITRILE,2-CHLOROCINNAMAL4237 N-HEPTANE 443 0.81 C12H7CL2N1S1 PHEN0THIAZINE,2,7-DICHL0R04238 N-HEPTANE 443 0.83 C12H7CL2N1S1 PHENOTHIAZINE,3,7-DICHLORO4239 CYCLOHEXANE 304 1.80 C12H7F1N2 MALONONITRILE,2-FLUOROCINNAMAL4240 CYCLOHEXANE 304 1.01 C12H7N302 MALONONITRILE,2-NITR0CINNAMAL4241 N-HEPTANE 443 3.60 C12H8BR1N1S1 PHENOTHIAZINE,3-BROMO4242 N-HEPTANE 443 3.32 C12H8CL1N1S1 PHENOTHIAZINE,3-CHLORO4243 HEXANE 317 5.00 C12H8CL6 ALDRIN4244 HEXANE 317 4.56 C12H8CL6C1 DIELDRIN4245 N-HEPTANE 443 3.61 C12H8F1N1S1 PHEN0THIAZINE,3-FLU0R04246 N-HEPTANE 443 3.95 C12H8I1N1S1 PHENOTHIAZINE,3-10004247 CYCLOHEXANE 141 1. 87 C12H8N2 MALONONITRILE,CINNAMAL4248 OCTANOL 283 1.83 1.83 C12H8N2·H20 O-PHENANTHROLINE HYDRATE4249 OCTANOL 218 2.84 2. 84 C12H8N2 PHENAZINE4250 CYCLOHEXANE 304 1.02 C12H8N202 MA LONONITRIL E,4-METHOXYCARBONYLBENZAL4251 CYCLOHEXANE 304 1.35 C12H8N202 MALONONITRILE,2-METHOXYCARBONYLBENZAL4252 OCTANOL 218 4.12 4.12 C12H801 OIBENZOFURAN4253 CYCLOHEXANE 141 0.67 C12H803 1,4-NAPHTHOQUINQNE,2-ACETYL4254 CYCLOHEXANE 141 1. 12 C12H804 1,4-NAPHTHOQUINONE,2-METHOXYCARBONYL4255 CYCLOHEXANE 304 3.60 C12H9CL2N102 ETHYLCYANOACETATE,2,6-DICHL0R0BENZAL4256 OCTANOL 309 3.29 3.29 C12H9N1 CARBAZOLE4257 N-HEPTANE 443 -1.09 C12H9N101S1 PHENOTHIAZINE,3-HYDROXY4258 OCTANOL 141 1.29 1.29 C12H9N103 1,4-NAPHTHOQUINONE, 2-ACETAMIDO4259 CYCLOHEXANE 141 0.13 C12H9N103 1,4-NAPHTHOQUINONE,2-ACETAMIDO4260 OCTANOL 56 4.15 4.15 C12H9N1S1 PHENOTHIAZINE4261 N-HEPTANE 443 3.88 C12H9N1S1 PHENOTHIAZINE4262 OCTANOL 283 74 0.41 0.41 C12H9NA101 SODIUM P-PHENYLPHENOXIDE (PKA=9.51)4263 OCTANOL 2B3 0.22 0.22 C12H9NA101 SODIUM P-PHENYLPHENOXIDE (PKA=9.51;PH=12.714264 OCTANOL 56 4.09 4.09 C12H10 BIPHENYL4265 OCTANOL 309 3.16 3.16 C12H10 BIPHENYL4266 OCTANOL 428 4.04 4.04 C12H10 DIPHENYL4267 CYCLOHEXANE 304 2.97 C12H10CL1N102 ETHYLCYANOACETATE, 2-CHLOROBENZAL4268 CYCLOHEXANE 304 3.54 CL2H10CL1N102 ETHYLCYANOACETATE,3-CHLOROBENZAL4269 CYCLOHEXANE 304 3.55 C12H10CL1N102 ETHYLCYANOACETATE,4-CHL0R0BENZAL42 70 CYCLOHEXANE 141 1.24 C12H10CL1N102 1,4-NAPHTHOQUINONE,2-CHL0R0,3-0I METHYLAMINO4271 CYCLOHEXANE 304 2.18 C12H10CL202 ACETYLACETONE,2,6-0ICHL0R0-BENZAL4272 CYCLOHEXANE 304 2.75 C12H10F1N102 ETHYLCYANOACETATE,3-FLUROBENZAL4273 OCTANOL 10 3.82 3.82 C12H10N2 AZOBENZENE4274 CYCLOHEXANE 304 2.55 C12H10N2 MALONONITRILE,2-ETHYLBENZAL4275 CYCLOHEXANE 304 2.23 C12H10N201 MALONONITRILE,4-ETH0XY8ENZAL4276 CYCLOHEXANE 304 2.55 C12H10N201 MALONONITRILE,3-ETH0XY8ENZAL4277 CYCLOHEXANE 304 2.70 C12H10N201 MALONONITRILE,2-ETHOXYBENZAL4278 CYCLOHEXANE 141 1.05 C12H10N202 MALONONITRILE,3,4-DIMETHOXYBENZAL4279 CYCLOHEXANE 141 2.0 2 C12H10N202 MALONONITRILE,2,4-DIMETHOXYBENZAL4280 CYCLOHEXANE 304 1.08 C12H10N2G2 MALONONITRILE,3,4-DIMETHOXYBENZAL4281 CYCLOHEXANE 141 -1.30 C12H10N203 1,4-NAPHTHOQUINONE,2-AM I NO,3-ACETAMI NO4282 CYCLOHEXANE 304 1.74 C12H10N204 ETHYLCYANOACETATE, 3-NITROBENZAl4283 CHCL3 444 30 1.91 2.38 N C12H10N4C6S1 Nl-(3,5-DINITROPHENYL)SULFANILAMIDE4284 OCTANOL 56 4.21 4.21 C12H1001 DIPHENYL ETHER4285 OCTANOL 276 4.36 4.36 C12H1001 OIPHENYLETHER4286 CYCLOHEXANE 445 1.94 C12H1001 O-PHENYLPHENOL4287 CYCLOHEXANE 133 C.9B C12H1001 P-PHENYLPHENOL4288 OCTANOL 141 26 2.49 C12H1002 1,4-NAPHTHOQUINONE, 6,7-DIMETHYL4289 CYCLOHEXANE 141 2. 70 C12H1002 1,4-NAPHTHOQUINONE,2,3-DIMETHYL4290 OCTANOL 186 2.40 2.40 C12H1002S1 SULFONE,DIPHENYL4291 OCTANOL 10 2.53 2.53 C12H1003 ACETIC ACID,2-NAPHTHYL0XY4292 OCTANOL 141 26 2.14 C12H1003 1,4-NAPHTHOQUINONE,2-METHYL-3-METHOXY4293 CYCLOHEXANE 141 2.31 C12H1003 1,4-NAPHTHOQUINQNE,2-METHYL,3-METHOXY4294 CYCLOHEXANE 304 0.45 C12H1004 COUMAR IN-3-CARB0XYL IC ACID,ETHYL ESTER4295 CYCLOHEXANE 141 1.09 C12H1004 1,4-NAPHTHOQUINONE,2,3-DIMETHOXY4296 OCTANOL 276 3.47 3.47 C12H10S1 DIPHENYLSULFIOE4297 OCTANOL 235 4.45 4.45 C12H10SL OIPHENYLSULFIOE4298 CHCL3 444 30 2. 16 2.62 N C12H118R1N2G2S1 Nl-I3-BROMOPHENYL)SULFANILAMIOE4299 CYCLOHEXANE 304 1.82 C12H11BR102 ACETYL ACETONE,4-BROMO-BENZAL4300 CHCL3 444 30 1.97 2.44 N C12H11CL1N2Q2S1 Nl-(3-CHLOROPHENYL)SUL FAN ILAM 10E



43C1 CYCLOHEXANE 304 1.67 C12H11CL1024302 CYCLOHEXANE 304 1.69 C12H11CL1024303 CYCLOHEXANE 304 1.99 C12H11CL1024304 CYCLOHEXANE 304 0.95 C12HUF1Q24305 CHCL3 444 30 2.47 2.71 N C12H11I1N202S14306 PARAFFINS 316 2.10 C12H11N143C7 PARAFFINS 316 1.67 C12H11N14308 PARAFFINS 316 1.74 C12HHNL4309 OCTANOL 276 3.34 3.34 C12H11N14310 OCTANOL 309 3.22 3.22 C12H11N14311 OCTANOL 235 3.50 3.50 C12H11N14312 CYCLOHEXANE 141 2.63 C12H11N1024313 CYCLOHEXANE 304 2.59 C12H11N1024314 HEXANE 391 0.42 C12H11N1024315 OCTANOL 384 2.36 2.36 C12H11N1024316 OCTANOL 384 2.56 2.56 C12H11N1G24317 DIETHYL ETHER 113 2.62 2.41 A C12H11N102S14318 CHCL3 113 2.87 3.29 N C12H11N102S14319 HEXANE 376 1.96 C12H11N1G2S14320 BENZENE 72 3.50 2.98 B C12HUN343 21 CHCL3 444 30 2.44 2.88 N C12H11N3C4S14322 CHCL3 444 30 1.52 2.02 N C12H11N304S14323 OCTANOL 218 0.98 0.98 C12H11N74324 OCTANOL 65 46 -2.62 -2.62 C12H12BR1N14325 CHCL3 444 30 1.45 1.96 N C12H12N2G2SI4326 OCTANOL 80 1.42 1.42 C12H12N2034327 CHCL3 399 1 0.65 1.20 N C12H12N2034328 OILS 82 0.23 1.43 A C12H12N2034329 OILS 345 0.13 1.37 A C12H12N2034330 OILS 398 44 0.00 1.19 A C12H12N2034331 BENZENE 399 1 -0.01 1.40 A C12H12N2034332 I-PENT. ACETATE 399 1 1.54 1.42 C12H12N2034333 CCL4 399 1 -0.63 1.31 A C12H12N20343 34 OLEYL ALCOHOL 82 0.78 1.34 C12H12N2034335 50%ETHER*50I0MF 125 12 -0.07 0.62 C12H12N2034336 CYCLOHEXANE 304 -1.63 C12H12N2034337 CYCLOHEXANE 304 0.96 C12H12024338 DIETHYL ETHER 414 0.87 0.87 A C12H12054339 N-HEPTANE 441 -2.13 C12H13CL1N24340 N-HEPTANE 441 -2.30 C12H13FIN24341 OCTANOL 206 4.27 4.27 C12H13F3N24342 CYCLOHEXANE 446 -0.62 C12H13N1014343 CYCLOHEXANE 141 3.60 C12H13N1024344 OCTANOL 235 2.14 2.14 C12H13N102S14345 OCTANOL 283 65 1.49 1.49 C12H13N3024346 OCTANOL 65 46 -2.52 -2.52 C12H14BR1N14347 OILS 447 -0.03 1.22 A C12H14BR1N1034348 OILS 382 24 5.51 6.20 A C12H14I2034349 OILS 382 24 2.76 3.70 A C12H14I2044350 N-HEPTANE 441 -1.99 C12H14N24351 50%ETHER*50%DMF 125 0.13 1.12 C12H14N2Q44352 CYCLOHEXANE 304 -2.81 C12H14N2044353 MIXED SOLVil 433 -2.70 C12H14N2054354 OCTANOL 56 0.27 0.27 C12H14N402S14355 DIETHYL ETHER 113 15 -0.06 0.08 A C12H14N402S14356 CHCL3 343 2 0. 73 0.39 B C12H14N402S14357 CHCL3 113 15 0.66 0.33 B C12H14N402S14358 BENZENE 343 2 -0.43 0.03 B C12H14N402S14359 I-PENT. ACETATE 343 2 0.56 0.40 C12H14N402S14360 CCL4 343 2 -1.35 0.72 A 1 C12H14N402S14361 OCTANOL 393 63 -0.30 -0.30 C12H14N402S14362 DIETHYL ETHER 113 15 -1.06 0.71 B C12H14N4G2S14363 CHCL3 343 2 -0.55 0.09 N C12H14N402S14364 CHCL3 113 15 -0.69 -0.04 N C12H14N402S14365 CHCL3 393 63 -0.35 -0.33 N C12H14N402S)4366 CHCL3 415 44 -0.52 0.12 N C12H14N402S14367 BENZENE 343 2 -1.21 0.18 A C12H14N402S14368 I-BUTANOL 130 13 1.74 1.94 C12 H14N402S14369 I-PENT. ACETATE 343 2 -0.40 -0.59 C12H14N402S)4370 CCL4 343 2 -1.89 0.25 A C12H14N402S14371 N-HEPTANE 415 44 -3.85 C12H14N402S14372 OCTANOL 393 63 1.56 1.56 C12H14N404S14373 CHCL3 343 2 1.49 2.01 N C12H14N404S14374 CHCL3 393 63 1.31 1.31 B C12H14N404S14375 BENZENE 343 2 0.70 2.08 A C12H14N4G4S14376 I-BUTANOL 130 13 2.48 2.93 CL2H14N404S14377 I-PENT. ACETATE 343 2 1.89 1.78 C12H14N404S14378 CCL4 343 2 -0.63 1.31 A C12H14N404S14379 OCTANOL 134 1.73 1.73 C12H14N5014380 OCTANOL 10 2.67 2.67 C12H14034381 CHCL3 194 -0.60 0.67 A C12H14044382 OCTANOL 438 0.26 0.26 C12H15CL1064383 OCTANOL 438 0.27 0.27 C12H1511064384 OCTANOL 438 0.75 0.75 C12H15I1064385 HEXANE 376 0.92 C12H15N1G24386 CYCLOHEXANE 141 3.52 C12H15N1024387 HEXANE 391 2.20 C12H15N102S14388 CYCLOHEXANE 141 2.17 C12H15N1044389 CYCLOHEXANE 141 2.68 C12H15N1044390 CYCLOHEXANE 141 2.68 C12H15N1044391 CYCLOHEXANE 141 3.22 C12H15N1044392 CYCLOHEXANE 141 2.24 C12H15N1044393 OCTANOL 438 -0.59 -0.59 C12H15N1084394 OCTANOL 438 -0.39 -0.39 C12H15N1084395 OCTANOL 438 -0.78 -0.78 C12H15N1084396 OCTANOL 438 -0.51 -0.51 C12H15N1084397 OCTANOL 438 -0.44 -0.44 C12H15N1084398 OCTANOL 438 -0.18 -0.18 C12H15N1084399 MIXED SOLVil 433 -0.82 C12H15N3044400* OILS 447 -0.02 1.23 A C12H16BR1N102

NAME

ACETYLACETONE.4-CHL0R0-BENZALACETYLACETONE,3-CHLORO-BENZALACETYLACETONE.2-CHLORO-BENZALACETYLACETONE,4-FLUORO-BENZALNl-(3-IOOOPHENYL)SULFANILAMIDE2- AMINOBIPHENYL3- AMINOBIPHENYL4- AMINOBI PHENYLDIPHENYL AMINEDIPHENYL AMINE01 PHENYL AMINEBENZALCYANOACETIC ACID,ETHYL ESTERBENZALCYANOACETIC ACID,ETHYL ESTERN-METHYL CARBAMATE,1-NAPHTHYLN-METHYL-A-NAPHTHYLCARBAMATEN-METHYL-B-NAPHTHYLCARBAMATEBENZENESULFAN ILAM IDEBENZENESULFANILAMIDEN-ME-N-ACETYLCARBAMIC AC ID,4-BENZOTHI ENYL ESTERP-AM1NOAZOBENZENENI-Í3-NITROPHENYL)SUL FANILAM IDENl-(4-NITROPHENYL)SUL FANILAMIDEPT ERIDINE,2,4,7-TRI AM IN0-6-PHENYLBENZYLPYRIDINIUM BROMIDENl-PHENYLSULFANILAMIDEBARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBITAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBITAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHEN0BARBITAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBITAL/BARBITURIC ACID,5 ETHYL-5-PHENYL/PHENOBARBITAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBI TAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBITAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBI TAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBI TAL/BARBITURIC ACID,5-ETHYL-5-PHENYL/PHENOBARBITAL/CY ANOACET AMIDE,3,4-DIMETHOXYBENZALACETYLACETONE,BENZALADIPIC ACID,A-KETO-G-PHENYL8- CHL0R0-9-METHYLTETRAHYDRO-B-CARBOLINE6-FLUO R0-9-METHYLT ETRAHYDRO-B-CARBOLINEBENZIMIDAZOLE,5-BUTYL-2-(TRIFLUOROMETHYL)N-CYCLOPROPYLCINNAMAMIOE1- CYCLOHEXENE,4—NI TRO,5-PHENYLVITAVAXISOCARBOXAZIDEN-PROPYLOUINOLINIUM BROMIDEA-BROMO-I-VALERYL-SALICYLAMIDEBENZOIC ACID,4-0H,3,5-DI-I000,AMYL ESTERBENZOIC ACID,4-0H,3,5-01-IODO,E-OH-AMYL ESTER9- METHYLTETRAHYDRO-B-CARBOLINE5- FURFURYL-5-1-PROPYLBARBITURIC AC ID/DORMOVIT/MALONAMIOE,2,4-DIMETHOXYBENZALBARBITURIC ACID,1-CARBOXYMETHYL-5,5-DIALLYLSULFAMETHAZINESULFAMETHAZINESULFAMETHAZINESULFAMETHAZINESULFAMETHAZINESULFAMETHAZINESULFAMETHAZINESULFISCMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFISOMIDINESULFADIMETHOXINESULFADIMETHOXINESULFADIMETHOXINESULFADIMETHOXINESULFADIMETHOXINESULFADIMETHOXINESULFADIMETHOXINE3-PHENYLAMINO-4-AMIN0-6-I-PR-1,2,4-TRIAZINE-5-0NE2- 15,6,7,8-TETRAHYDRONAPHTHYLOXY—lACETIC ACIDADIPIC ACID,8-PHENYLGLUCOPYRANOSI DE,4-CHLOROPHENYL (BETA)GLUCOPYRANOSIDE,2-IOOOPHENYL (BETA)GLUCOPYRANOSIDE,4-IOOOPHENYL (BETA)N-MECARBAMIC ACID,5,6,7,8-TETRAHYDRO-1-NAPHTHYL ESTERSTYRENE,4-I-PROPYL,B-NITRO,B-METHYLN-METHYL CARBAMATE,N-ACETYL,3-ME-4-METHYLTHIOPHENYLSTYRENE,3,4-DIMETHOXY,B-NITRO,B-ETHYLSTYRENE,2,4-DIMETHOXY,B-NITRO,B-ETHYLSTYRENE,2,5-DIMETHOXY,B-NITRO,B-ETHYLSTYRENE,2,3-DIMETHOXY,B-NITRO,B-ETHYLSTYRENE,4-HYDROXY,3-ETHOXY,B-NITRO,B-ETHYLGALACTOPYRANOSIDE,4-NITROPHENYL (BETA)GLUCOPYRANOSIDE,4-NITROPHENYL (ALPHA)GLUCOPYRANOSIDE.2-NITROPHENYL < BETA)GLUCOPYRANOSIDE,3-NITROPHENYL (BETA)GLUCOPYRANOSIDE,4-NITROPHENYL (BETA)MANNOPYRANOSIOE,4-NITROPHENYUALPHA)BARBITURIC ACID,i-CARBAMYLMETHYL-5,5-DIALLYLA-BROMO-I-VALERYL-O-ANISIDINE


NO. SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOLV OCT. FORMULA

4401 N-HEPTANE 416 14 1.12 C12H16CL1N1034402 CHCL3 396 31 3.22 2.53 B C12H16F3N14403 N-HEPTANE 138 2.74 C12H16F3N14404 N-HEPTANE 396 31 2.83 C12H16F3N14405 CCL4 306 0.20 2.02 A C12H16I1NIQ4S14406 CCL4 306 0.09 1.92 A C12H16I1N104S14407 OCTANOL 341 60 1.49 1.49 C12H16N2440 CHCL3 448 65 -1.22 C12H16N2024409 CHCL3 448 65 0.74 C12H16N2024410 OCTANOL 218 1.20 1.20 C12H16N2G34411 5OXETHER+50X0MF 125 0.15 1.17 C12H16N2034412 OCTANOL 21 1.49 1.49 C12H16N2G34413 CHCL3 399 1 2.11 1.58 6 C12H16N2034414 I-PENT. ACETATE 399 1 1.86 1.75 C12H16N2034415 CCL4 399 l 0.88 C12H16N2034416 50%ETHER*501ÜMF 125 12 0.46 1.95 C12H16N2034417 SEC-BUTANOL 84 19 -2.05 -3.38 C12H16N6034418 OILS 361 1.25 2.40 A C12H16024419 OCTANOL 10 3.18 3.18 C12H16034420 OCTANOL 10 3.12 3.12 C12H16034421 OCTANOL 10 2.96 2.96 C12H16034422 OCTANOL 438 -0.71 -0.71 C12H16064423 DIETHYL ETHER 3 -3.13 -2.62 A C12H16074424 OCTANOL 438 -1.35 -1.35 C12H16074425 I-BUTANOL 4 -0.55 -1.28 C12H16Q74426 501ETHER+501DMF 125 0.46 1.95 C12H17BR1N2034427 CHCL3 396 31 3.38 2.66 B C12H17N1014428 N-hEPTANE 396 31 0.95 C12H17N1014429 I-PENT. ACETATE 418 3 4.41 4.40 C12H17N1024430 OLEYL ALCOHOL 390 44 3.24 3.78 C12H17N1024431 HEXANE 376 1.79 C12H17N1024432 HEXANE 391 1.56 C12HI7N1024A33 HEXANE 391 1.54 C12H17N10244 34 HEXANE 391 1.48 C12H17N1024435 OCTANOL 384 2.78 2.78 C12H17N1024436 OCTANOL 384 2.65 2.65 C12H17N1024437 OCTANOL 384 3.11 3.11 C12H17N1024438 OCTANOL 384 3.10 3. 10 C12H17N1024439 OCTANOL 384 2.84 2.84 C12H17N1024440 OCTANOL 384 2.93 2.93 C12H17N1024441 OCTANOL 384 3.20 3.20 C12H17N1024442 OCTANOL 384 3.06 3.06 C12H17N1024443 OLEYL ALCOHOL 142 1.47 2.02 C12H17N1024444 N-HEPTANE 370 14 1.32 C12H17N1034445 OCTANOL 384 2.96 2.96 C12H17N1034446 N-HEPTANE 370 14 0.28 C12H17N1044447 OCTANOL 438 -2.67 -2.67 C12H17N1064448 OCTANOL 438 -1.23 -1.23 C12H17N1064449 OCTANOL 341 60 1.66 1.66 C12H18N24450 N-HEPTANE 400 14 -1.40 C12H18N2G1,HCL4451 N-HEPTANE 419 0.35 C12H18N2014452 N-HEPTANE 419 0. 12 C12H18N2014453 OCTANOL 449 1.95 1.95 C12H16N2024454 OILS 449 0.90 2.01 A C12H18N2024455 XYLENE 449 1.38 C12H18N2C24456 DI-BUTYL ETHER 449 1.01 C12H18N2024457 CHCL3 399 1 2.84 3.30 N C12H18N202S14458 I-PENT. ACETATE 399 1 3.23 3.17 C12H18N202S14459 CCL4 399 1 1.84 3.43 A C12 H18N202S14460 OCTANOL 218 3.23 3.23 C12H18N202S14461 OLEYL ALCOHOL 142 2.50 3.04 C12H18N202S14462 CHCL3 399 2.27 2.75 N C12H18N202SI4463 I-PENT. ACETATE 399 1 2.75 2.67 C12H18N202S14464 CCL4 399 1.17 2.80 A C12H18N202S14465 501ETHER+5C1DMF 125 0.62 2.34 C12H18N2034466 PRIM. PENTANOLS 181 10 -0.15 C12H19CL1N407P2S14467 CHCL3 396 31 3.68 2.92 B C12H19N14468 N-HEPTANE 396 31 2.22 C12H19N14469 DIETHYL ETHER 374 2.11 2.71 B C12H19N144 70 CHCL3 396 31 3.91 3.12 B C12H19N14471 N-HEPTANE 138 2.56 C12H19N14472 N-HEPTANE 396 31 2.49 C12H19N14473 CHCL3 396 31 3.65 2.90 B C12H19N14474 N-HEPTANE 396 31 2.07 C12H19NI4475 OCTANOL 227 0.06 0.06 C12H19N301.H1CL14476 OCTANOL 437 2.73 2.73 C12 H1904P1S14477 OCTANOL 437 2.82 2.82 C12H1906P1S14478 OCTANOL 255 -2.02 C12H20I INI4479 OCTANOL 341 60 2.27 2.27 C12H20N244 80 OCTANOL 341 60 1.46 1.46 C12H20N244E 1 CHCL3 322 2.00 2.38 N C12H20N202S24482 OILS 442 2.04 3.04 A C12H20N202S24463 CHCL3 399 1 2.74 2.15 B C12H20N2034464 I-PENT« ACETATE 399 1 2.61 2.52 C12H20N2034485 CCL4 399 i 1.95 C12H20N2034486 DIETHYL ETHER 3 0.65 0.67 A C12H20074487 OILS 2 -0.30 0. 97 A C12H20074488 PRIM. PENTANOLS 263 0.41 0.13 C12H21N6G6C0144 89 OCTANOL 438 -C.63 -0.63 C12H22064490 I-BUTANOL 4 -2.40 -3.88 C12H220114491 I-BUTANOL 4 -2.25 -3.67 C12H220U4492 OCTANOL 260 1.72 1.72 C12H23N1014493 DIETHYL ETHER 378 44 -0.36 0.62 B C12H24N2024494 OCTANOL 218 26 4.20 C12H24024495 N-HEPTANE 139 31 3.03 C12H24024496 SEC-BUTANOL 84 19 -0. 75 -1.56 C12H25N5034497 OCTANOL 268 32 1.60 1.60 C12H25NA1G4S14498 N-BUTANOL 450 0.25 -0.13 C12H26N4064499 OCTANOL 218 5.13 5.13 CÍ2H26014500 DIETHYL ETHER 2 -1.21 -0.95 A C12H2605

NAME

P-AMINOSALICYLIC ACID.5-CHLOROAMYL ESTERFENFLURAMINEFENFLURAMINEFENFLURAMINEN-(P-IODOBENZENESULFONYLÍ-J-LEUCINEN-(P-IODOBENZENESULFONYL)LEUCINE3-PYRIOYLMETHYL-N-PIPERI DINEn,n-dimethyltrVptamine. 5-HYOROXYN,N-DIMETHYLTRYPTAMINE. 4-HY0R0XYCYCLOBARBITALCYCLOBARBITALHEXOBARBITALHEXOBARBITALHEXOBARBITALHEXOBARBITALHEXOBARBITALHISTIDYLHISTIDINE6-PHENYLCAPROIC ACIDPHENOXYACETIC AC ID.3-BUTYLPHENOXYACETIC AC ID,4-S-BUTYLPHENOXYACETIC ACID,3-T-BUTYLGLUCOPYRANOSIOE, PHENYL (BETA)B-O-GLUCOPYRANOSIDE,P-HYDROXYPHENYL/ARBUTIN/8,O-GLUCOPYRANOSIOE,P-HYDROXYPHENYL/ARBUTIN/B,D-GLUCOPYRANOSIDE,P-HYDROXYPHENYL/ARBUTIN/5-(2-8ROMALL YL)-5-(l-METHYLBUTYL)-BARBI TURIC ACIDPHENDIMETRAZINEPHENDIMETRAZINEP-AMINOBENZOIC ACID,N-AMYL ESTERP-AMINOBENZOIC ACID,PENTYL ESTERN, N-DIMETHYLCARBAMIC ACID,M- I-PROPYLPHENYL ESTERN-METHYL CARBAMATE,3-I-PROPYL,5-METHYLPHENYLN-METHYL CARBAMATE,3-S-BUTYLPHENYLN-METHYL CARBAMATE,3-T-BUTYL PHENYLN-METHYL-2-S-BUTYLPHENYLCARBAMATEN-METHYL-2-T-BUTYLPHENYLCARBAMATEN-METHYL-3-METHYL-4-I-PROPYLPHENYLCARBAMATEN-METHYL-3-METHYL-5-I-PROPYLPHENYLCARBAMATEN-METHYL-3-METHYL-6-1-PROP YLPHENYLCARBAMATEN-METHYL-3-T-BUTYLPHENYLCARBAMATEN-METHYL-4-S-BUTYLPHENYLCARBAMATEN-METHYL-4-T-BUTYL PHENYLCARBAMA TEPHENOXYACET AMIOE,N,N-DIETHYLP-AMINQSALICYLIC ACID,N-AMYL ESTERN-METHYL-3-BUT0XYPHENYLCARBAMATEP—AMINOSALICYLIC ACID,5-HYOROXYAMYL ESTERGLUCOPYRANOSIOE,4-AMIN0PHENYL (BETA)GLUCOPYRANOSIOE,2-AMINOPHENYL (BETA)3-PYRIDYLETHYL-2-(N-PI PERI DINE)OXO-TREMORINEUREA,N-BUTYL,O-TOLYL-UR EA,N-8UTYL»P-TOLYL-BENZOIC ACID,P-ME-AMINO,N,N-DIMETHYLAMI NOETHYL ESTERBENZOIC ACID,P-ME-AMI NO,N,N-DIMETHYLAMINOETHYL ESTERBENZOIC ACID,P-ME-AMINQ»N,N-DIMETHYLAMINOETHYL ESTERBENZOIC ACID,P-ME-AM , , -DIMETHYLAMINOETHYL ESTERBARBITURIC ACID,5-ALLYL-5-I-AMYL,2-THI0BARBITURIC ACID,5-ALLYL-5-I-AMYL,2-THI0BARBITURIC ACID,5-ALLYL-5-I-AMYL,2-THI0BARBITURIC ACID,5-ALLYL-5-<l-MEBUTYL)2-THI0BARBITURIC ACID,5-ALLYL-5(l-MEBUTYL),2-THI0BARBITURIC AC ID,5-(CYCLONE X-1-YL),5-ET,2-THIO (1)BARBITURIC ACID,5-(CYCLOHEX-1YL)-5-ET-2-TH10BARBITURIC ACID,5-(CYCLOHEX-1-YL),5-ET,2-THIO (1)BARBITURIC ACID,5-ALLYL-5-(i-MEBUTYL)/SECOBARB!TAL/THIAMINE PYROPHOSPHATE /COCARBOXYLASE/METHYL ETHYLAMPHETAMINEMETHYL ETHYL AMPHETAMINEN-PROPYL-G-PHENYLPROPYLAMINEPROPYL AMPHETAMINEPROPYLAMPHETAMINEPROPYLAMPHETAM IN E

I-PROPYL AMPHETAMINE1- PROPYLAMPHETAMINEPROCARBAZINE HYDROCHLORIDE (77213)(PKA= 6.66)O, 0-DI ETHYL-0-(3-ME-4-METHIOPHENYL)PHOSPHATEQ,0-DIETHYL-0-(2-ME-4-MESULFONYLPHENYL)PHOSPHATEG-PHENYLPROPYL-TRIMETHYL-AMMONIUM IODIDEN,N-DI-I-PROPYL-3-PRY IDYLMETHYLAMINEN,N-OIPROPYL-3-PYRIDYLMETHYLAMINEBARBITURIC ACID,5-(l-MEBU)-5-(2-ME 10)-2- I 0BARBITURIC ACID,5-(l-MEBU)-5-(2-METH10)-2-THI0BARBITURIC ACID,5-ET-5-I-AMYL-N-METHYLBARBITURIC ACID,5-ET-5-I-AMYL-N-METHYLBARBITURIC ACID,5-ET-5-1-AMYL-N-M6THYLCITRIC ACID,TRIETHYL ESTERCITRIC ACID,TRIETHYL ESTERTRI-(2,3-BUTANEDIONEOXIME) COBALTGLUCOPYRANOSIOE,CYCLOHEXYL (BETA)MALTOSESUCROSE2- AZATRIDECANONEPIPERIDINYL FORMIC AC ID,DIETAMI NOETHYL ESTERDODECANOIC ACIO/LAURIC ACID/DODECANOIC ACID/LAURIC ACID/ARGINYLLEUCINEOODECYL SULFATE,SODIUM SALTNEAMINE/NEOMYCIN A/IAS 2-ETHYL BUTYRATE)1-OODECANOLTETRAETHYLENE GLYCOL DIETHYL ETHER

600

NO.

450145024503450445C5450645C7450845C94510451145124513451445154516451745184519452045214522452345244525452645274528452945304531453245334534453545364537453845394540454145424543454445454546454745484549455045514552455345544555455645574558455945604561456245634564456545664567456845694570457145724573457445754576457745784579458045814582458345844565458645874588458945904591459245934594459545964597459845994600


SOLVENT REF FOOT LOOP LOGP EMPIRICALNOTE SOLV OCT FORMULA

CHCL3 451 12 2.05 1.52 C12H27N1TOLUENE 452 0.58 1.04 8 C12H27Q1P1OCTANOL 268 46 1.85 1.85 C12H28CL1N150SETHER+5CÍDMF 125 0.34 1.65 C13N14N203CYCLOHEXANE 304 2.28 C13H7F3N2CYCLOHEXANE 304 2.98 C13H801OCTANOL 427 3.40 3.40 C13H9N1OILS 453 50 2.30 3.29 A C13H9N1OCTANOL 283 71 -0.27 -0.27 CL3H9NA1G2OCTANOL 283 72 0.77 0.77 C13H9NA102OCTANOL 283 73 -0.38 -0.38 C13H9NA102OCTANOL 216 46 -0.50 -0.50 C13H10CL1N1N-HEPTANE 443 1.42 C13H10CL1N101S1OCTANOL 218 4.70 4.70 C13H10CL2N201OCTANOL 346 2.47 2.47 C13H10N2OILS 453 1.79 2.92 A C13H10N2OCTANOL 346 2.62 2.62 C13H1QN2OILS 453 1.97 3.08 A C13H10N2OCTANOL 346 2.19 2.19 C13H10N2OILS 453 12 1.87 3.00 A C13H10N2OCTANOL 346 3.26 3.26 C13H10N2OILS 453 12 3.08 4.00 A C13H10N2OCTANOL 216 2.74 2.74 C13H10N2PARAFFINS 439 0.85 C13H10N2CYCLOHEXANE 304 1.29 C13H10N202OCTANOL 218 0.33 0.33 C13H10N204OCTANOL 235 3.18 3.18 C13H1001OCTANOL 235 3.18 3.18 C13H1001CHCL3 388 3.90 4.76 A C13H1002SE1BENZENE 388 3.66 4.94 A C13H1002SE1TOLUENE 148 2.52 2.50 B C13H11CU1N401TOLUENE 148 0.81 1.21 8 C13H11HG1N401TOLUENE 148 2.00 2.10 B C13H11HG2N401PARAFFINS 316 1. 76 C13H11N1OCTANOL 56 2.62 2.62 C13H11N101OCTANOL 9 26 3.09 3.09 C13H11N101N-HEPTANE 443 2.43 C13H1IN101S1OCTANOL 238 3.27 3.27 C13H11N1Q2N-HEPTANE 443 3.23 C13H11N1S1N-HEPTANE 443 4.58 C13H11N1SIOCTANOL 346 1. 10 1.10 C13HUN3OCTANOL 235 4.14 4. 14 C13H12CYCLOHEXANE 304 1.91 C13H12CL203CYCLOHEXANE 304 2.98 C13H12CL203CYCLOHEXANE 304 4.00 CL3H12CL203CYCLOHEXANE 304 3.33 C13H12N201TOLUENE 454 1.59 C13H12N401CCL4 454 0.88 C13H12N401CHCL3 455 12 5.90 C13H12N4S1CCL4 203 1.61 C13H12N4S1OCTANOL 276 2.03 2.03 C13H1201OCTANOL 428 2.67 2.67 C13H1201HEXANE 456 0.56 C13H1203CYCLOHEXANE 304 2.23 C13H13F103CYCLOHEXANE 304 3.26 C13H13N1Q2CYCLOHEXANE 304 3.62 C13H13N102HEXANE 376 2.45 C13H13N102S1DIETHYL ETHER 113 0.67 0.70 A C13H13N102S1CHCL3 113 0.43 1.77 A C13H13N102S1CYCLOHEXANE 304 2.47 C13H13N103CYCLOHEXANE 304 2.68 C13H13N103CYCLOHEXANE 304 2.80 C13H13N1G3OCTANOL 65 46 -2.35 -2.35 C13H14BR1N1DIETHYL ETHER 457 62 0.39 0.46 A C13H14N2G2CHCL3 444 30 2.00 2.47 N C13H14N202S1CHCL3 399 1 1.98 1.37 B C13H14N203I-PENT· ACETATE 399 1 1,75 1.64 C13H14N203CCL4 399 1 0.80 C13H14N203CHCL3 444 30 1.64 2.13 N C13H14N203S1CYCLOHEXANE 304 1.52 C13H1402CYCLOHEXANE 304 1.57 C13H1402CYCLOHEXANE 304 0.91 C13H1403CYCLOHEXANE 304 1.04 C13H1403CYCLOHEXANE 304 1.06 C13H1403CYCLOHEXANE 304 2.03 C13H1403OCTANOL 438 0.49 0.49 C13H15F306OCTANOL 218 1.90 1.90 C13H15N102HEXANE 376 1.15 C13H15N102CHCL3 67 -0. 84 C13H15N105CHQL3 338 44 0.18 j B C13H15N302BENZENE 338 44 -2.70 C13H15N302N-HEPTANE 338 44 -2.40 C13H15N302OILS 382 24 6.02 6.66 A C13H161203OILS 382 24 3.30 4.19 A C13H16I204MIXED SOLVÍ1 433 1.18 C13H16N203OCTANOL 10 3.41 3.41 C13H1603HEXANE 376 1.38 C13H17N102CYCLOHEXANE 141 2.89 C13H17N102OCTANOL 458 1.59 1.59 C13H17N103HEXANE 376 2.53 C13H17N103HEXANE 376 1.84 C13H17N104CYCLOHEXANE 141 2.45 C13H17N104OCTANOL 218 0.80 0.80 C13H17N301DIETHYL ETHER 3 -0.20 0.67 B C13H17N301CHCL3 338 44 1.86 1.36 8 C13H17N301CHCL3 405 1.47 1.03 B C13H17N301OILS 2 -0.59 0.71 A C13H17N301BENZENE 338 44 -0.40 C13H17N301BENZENE 405 0.83 1.12 8 C13H17N301N-HEPTANE 254 -0.68 C13H17N301

NAME

TR IBUTYLAMINETRI8UTYL PHOSPHINE OXIDEDODECYLAMINE HYDROCHLORIDEBARBITURIC ACID, 5-ETHYL-5-PHENYL-N-METHYLMALONONITRILE,2-TRIFLUOROMETHYLCINNAMAL9-FLUQR ENON E

ACRIDINEACRIDINEP-BI PHENYLCARBOXYLIC ACID, SODIUM SALTBIPHENYLCARBOXYLIC ACID, SODIUM SALTBIPHENYLCARBOXYLIC ACID, SODIUM SALTACRIDINE HYDROCHLORIDEPHENOTHIAZINE,2-CHL0R0,7-METHOXYUREA,l-(3,4-DICHL0R0PHENYU-3-PHENYL1-AM INO ACR ID IN E1- AMINOACRIDINE2- AMINOACRIDINE2- AMINOACRIDINE3- AMINOACRIDINE3- AMINOACRIDINE4- AMINOACRIDINE4- AM INOACRIDINE9-AMINOACRIDINE9-AMINOPHENANTHR IDINEETHYLCYANOACETATE,4-CYANOBENZALPHTHALIMIDE,N-(2,6-DI0X0-3-PIPER IDYL)BENZOPHENONEBENZOPHENONE1-(2-S6LENOPHEN-YLl-3-PHENYL-l 3-PROPANE01 ONE1- (2-S EL ENDPHEN-YL)-3-PHENYL-1,3-PROPANE01 ONECUPROUS-CARBAZONE COMPLEXMERCURIC-CARBAZONE COMPLEXMERCUROUS-CARBAZONE COMPLEX2- AMIN0FLU0RENEBENZANILIDESALICYL ALDEHYDE-ANILPHENOTHIAZINE,3-METHOXYSALICYLANILIDEPHENOT HIAZINE,3-METHYLPHENOT HIAZINE,10-METHYL2,8-01 AMINOACRIDINEOIPHENYLMETHANEETHYLACETOACETATE,2,6-0ICHLOROBENZALETHYLACETOACETATE,2,4-DICHLOROBENZALETHYLACETOACETATE,3,4-0ICHLOROBENZALMALONONITRILE,2-I-PROPQXYBENZAlDIPHENYLCARBAZONEDIPHENYLCARBAZONEDIPHENVLTHIOCARBAZONE/OITHIZONE/DIPHENYLTHIOCARBAZONE/OITHIZONE/DIPHENYLCARBINOL01 PHENYLCARB INOLGRISAN-3,4'-DI0NEETHYLACETOACETATE,3-FLUOROBENZALETHYLCYANOACETATE,2-METHYLBENZALET HYLCYANOACET AT E,4-METHYLBENZALN-ME-N-PROPIONYLCARBAMIC AC ID.4-BENZ0THI ENYL ESTERN-P-TOLUENEBENZENESULFONAMIDEN-P-TOLUENEBENZENESULFONAMIDEETHYLCYANOACET AT E,4-METHOXYBENZALETHYLCYANOACETATE,2-METHOXYBENZALET HYLCYANOACET ATE,3-ME THOXYBENZALB-PHENYL ETHYLPYRID INIUM BROMIDE1,4-NAPHTHOQUINONE,2-I-PROPYLHYORAZI NONl-(4-METHYLPHENYL)SULFANILAMIDEBARBITURIC AC ID,1-ME,5-ET.5-PHENYLBARBITURIC ACID,1-ME,5-ET.5-PHENYLBARBITURIC ACID,1-ME,5-ET.5-PHENYLNI-I3-METH0XYPHENYL)SULFANILAMIDEACETYLACETONE,2-METHYL BENZALACETYLACETONE,4-METHYL BENZALACETYLACETONE,4-METHOXY-BENZALACETYLACETONE,2-METHOXY-BENZALACETYLACETONE,3-METHOXY-BENZALETHYLACETOACETATE,BENZALGLUCOPYRANOSIDE,3-TRIFLUOROMETHYLPHENYL < BETA)GLUTARI MIDE,2-ETHYL-2-PHENYLN-MECARBAMIC ACID,O-CYCLOPENTENYLPHENYL ESTERD,L-TYROSINE, , -DIACETYLN-ACETYL-4-AMINOANTIPYRINEN-ACETYL-4-AMIN0ANTIPYRINEN-ACETYL-4-AMINOANTIPYRINEBENZOIC ACID,4-OH,3,5-OI-IODO,HEXYL ESTERBENZOIC ACID,3,5-DI-IOOO-4-OH,6-OH-HEXVL ESTERBARBITURIC AC ID,1-ALLYL-5,5-DIALLYLPHENOXYACETIC AC ID,4-CYCLOPENTYLN-METHYLCARBAMIC ACI0,0-CYCL0PENTYLPHENYL ESTERSTYRENE,4-I-PR0PYL,B-NI TRO,B-ETHYL5- (A,A-DIETHYLACETAMIDO)-l» 3-BENZODIOXOLEN-METHYL-N-ACETYLCARBAMIC ACID »M-I-PROPVLPHENYL ESTERN-ME-N-ACETYLCARBAMIC AC ID,0-I-PR0P0XYPHENYL ESTERSTYRENE,3,4-DIETHOXY,B-METHYL-B-NITROAHINOPYRINEAHINOPYRINEAM INOPYRINEAHINOPYRINEAHINOPYRINEAHINOPYRINEAHINOPYRINEAHINOPYRINE



4601 N-HEPTANE 338 44 -0.82 C13H17N301 AMINOPYRINE4602 N-HEPTANE 340 -0.68 C13H17N301 AMINOPYRINE4603 OLEYL ALCOHOL 82 0.11 0.67 C13H17N3Q1 AMINOPYRINE4604 N-HEPTANE 416 14 1.17 C13H18CL1N103 P-ANINOSALICYLIC ACID,6-CHL0R0HEXYL ESTER4605 N-HEPTANE 138 3.45 C13H18F3N1 N-PROPYLNORFENFLURAMINE4606 CHCL3 448 65 0.36 C13H18N201 N,N-DIMETHYLTRYPTAMINE,4-METHOXY4607 CHCL3 448 65 0.52 C13H18N201 N,N-DIMETHYLTRYPTAMINE,5-METHQXY4608 CHCL3 448 65 0.57 C13H18N201 N,N-01METHYLTRYP TAMINE,6-METHOXY4609 CHCL3 448 65 0.98 C13H18N201 N,N-DIMETHYLTRYPTAMINE,7-METHOXY4610 50ZETHER+50I0MF 125 0.26 1.45 C13H18N203 BARBITURIC ACID, 5-(1-CYCLOHEPTEN-1-YL)-5-ETHYL4611 CHCL3 399 1 2.48 1.92 B C13H18N203 CYCLOBARBITAL,N-METHYL4612 I-PENT· ACETATE 399 1 2.27 2.18 C13H18N203 CYCLOBARBITAL,N-METHYL4613 CCL4 399 1 1.49 C13H18N2G3 CYCLOBARBITAL,N-METHYL4614 OCTANOL 56 4. 35 4.35 C13H1603 P-HYDROXYBENZQIC ACID,HEXYL ESTER4615 OCTANOL 438 -0.70 -0.70 C13H1806 GLUCOPYRANOSIOE,BENZYL (BETA)4616 OCTANOL 438 -0.20 -0.20 C13H1806 GLUCOPYRANOSIOE,3-METHYLPHENYL (BETA)4617 OCTANOL 438 -0.16 -0.16 C13H1806 GLUCOPYRANOSIDE,2-METHYLPHENYL (BETA)4618 OCTANOL 438 -0.16 -0.16 C13H1806 GLUCOPVRANOSIDE,4-METHYLPHENYL (BETA)4619 OCTANOL 438 -1.22 -1.22 C13H18Q7 GLUCOPYRANOSIOE,2-HYDR0XYMETHYLPHENYL(BETA)46 20 OCTANOL 438 -1.04 -1.04 C13H1807 GLUCOPYRANOSIOE,2-METHOXYPHENYL (BETA)4621 OCTANOL 438 -0.73 -0.73 C13H1807 GLUCOPYRANOSIOE,4-METHOXYPHENYL (BETA)4622 OCTANOL 438 -0.52 -0.52 C13H1807 GLUCOPVRANOSIDE,3-METHOXYPHENYL (BETA)4623 1-BUTANOL 4 -0.40 -1.07 C13H1807 GLUCOPYRANOSIOE,SALICYL ALCOHOL4624 OLEYL ALCOHOL 390 44 3.71 4.25 C13H19N102 P-AMINOBENZOIC ACID,HEXYL ESTER4625 OCTANOL 384 3.38 3.38 C13H19N102 N-METHYL-3-METHYL-4-T-BUTYLPHENYLCARBAMATE4626 OCTANOL 384 3.35 3.35 C13H19N102 N-METHYL-3-METHYL-5-T-BUTYLPHENYLCARBAMATE4627 OCTANOL 384 3.14 3.14 C13H19N1Q2 N-METHYL-3-METHYL-6-T-BUTYLPHENYLCARBAMATE4628 N-HEPTANE 370 14 1.40 C13H19N103 P-AMINOSALICYLIC ACID,N-HEXYL ESTER4629 OLEYL ALCOHOL 142 0.89 1.45 C13H19N103 2-METHOXY-PHENOXYACETAMIDE, , -DIETHYL4630 N-HEPTANE 370 14 0.50 C13H19N104 P-AHINOSALICYLIC AC ID,6-HY0R0XYHEXYL ESTER4631 OCTANOL 276 4.14 4.14 Cl3H20CL1N2 N-DIETHYLAMINOETHYLANILINE,3-CL-4-METHYL ZPKA* 9.6/4632 OLEYL ALCOHOL 459 31 2.57 3.14 C13H20N2G1S1 THIOCAINE4633 OLEYL ALCOHOL 460 1.90 2.45 C13H20N202 P-AMINOBENZOIC AC ID,DIETHYLAMINO-ETHYL ESTER46 34 OCTANOL 449 2.62 2.62 C13H20N202 BENZOIC ACID,P-ET.AMINO,N,N-DIMETHYLAMINOETHYL ESTER4635 OILS 449 1.46 2.52 A C13H20N202 BENZOIC ACID,P-ET-AMINO,N,N-DIME THYLAMI NOE THYL ESTER4636 XYLENE 449 2.20 C13H20N202 BENZOIC ACID,P-ET-AHIN0,N,N-DIMETHYLAMINOE THYL ESTER4637 DI-BUTYL ETHER 449 1.65 C13H20N202 BENZOIC ACID,P-ET-AMINO,N,N-DIME THYLAMI NOE THYL ESTER4638 DIETHYL ETHER 378 44 0.50 1.38 8 C13H20N202 N-PHENYLCARBAMIC AC ID,DIETAMINOETHYL ESTER4639 OCTANOL 218 1.87 1.87 C13H20N202 PROCAINE4640 OCTANOL 218 1.92 1.92 C13H20N202 PROCAINE4641 DIETHYL ETHER 461 1.81 1.71 A C13H20N202 PROCAINE ZNOVOCAINEZ4642 CHCL3 405 31 2.66 2.08 B C13H20N2C2 PROCAINE ZNOVOCAINEZ4643 OILS 462 1.82 1.93 B C13H20N202 PROCAINE4644 I-BUTANOL 4 1.80 2.03 C13H20N202 PROCAINE4645 OLEYL ALCOHOL 459 31 1.79 2.35 C13H20N202 PROCAINE ZNOVOCAINEZ4646 OCTANOL 235 -2.24 -2.24 C13H20N202 PROCAINE (PH»3.BiPKA(1>*8.96;PKA(2>*2.01)4647 OCTANOL 235 0.16 0.16 C13H20N202 PROCAINE (PH*7.30;PKA=8.96)46 48 DIETHYL ETHER 3 0.97 1.70 B C13H2008 PENT AERITHRITOL TETRA-ACETATE*4649 I-BUTANOL 4 0.97 0.87 C13H2008 PE NT AERITHRITOL TETRAACETATE4650 OCTANOL 373 -0.67 -0.67 C13H21CL1N201 Nl-HEPTYLNICOT INAM IDE CHLORIDE4651 DIETHYL ETHER 374 2.43 3.02 8 C13H21N1 N-BUTYL-G-PHENYLPROPYL AMINE4652 N-HEPTANE 138 3.10 C13H21N1 N-BUTYLAMPHETAMINE4653 CHCL3 396 31 4.05 3.24 B C13H2LN1 METHYL-I-PROPYLAMPHETAMINE46 54 N-HEPTANE 396 31 2.30 C13H21N1 METHYL-I-PROPYLAMPHETAMINE4655 OLEYL ALCOHOL 459 31 1.27 1.84 C13H21N301 B-OIErAMINOPROPIONAMIDE,N-(P-AMINOPHENYL)4656 OLEYL ALCOHOL 459 31 1.22 1.77 C13H21N301 PROCAINEAMIDE4657 OCTANOL 65 46 -1.85 -1.85 C13H22BR1N1 BENZYL DIMETHYL BUTYLAMMONIUM BROMIDE4658 OCTANOL 65 53 -0.95 -0.95 C13H22BR1N1 OCTYLPYRIDINIUM BROMIDE46 59 OLEYL ALCOHOL 459 31 1.65 2.22 C13H22N201 P-AMINOBENZYL,01 ETHYLAMINOETHYL ETHER4660 OLEYL ALCOHOL 459 .31 2.32 2.89 C13H22N201 P-AMINOPHENYL,DIETHYLAMINOPROPYL ETHER4661 OLEYL ALCOHOL 459 3 i 1.13 1.68 C13H22N202S1 P-AMINOPHENYL,01 ETHYLAMINOPROPYL SULFONE4662 OLEYL ALCOHOL 459 31 2.90 3.47 C13H22N2S1 ANILINE,4-01 ETHYLAMINOPROPYLMERCAPTO4663 OCTANOL 348 0.85 0.85 C13H23N102 N-GCTANOYLCYCLOBUT ANEC AR80XAMIDE4664 CHCL3 424 46 -2.85 C13H26I INI02 1,2,2,6,6-PENTAMETHYL-4-ACETYL PIPERIDINE MEI4665 CHCL3 424 46 -2.00 C13H26I1N102 1,3,3,5,5-PENTAMETHYL-4-AC ETYL PIPERIDINE ME I4666 DIETHYL ETHER 378 44 0.70 0.32 B C13 H26N202 N-CYCLOHEXYLCARBAMIC ACID,OIETAMINOETHYL ESTER4667 OCTANOL 268 46 1.15 1.15 C13H29N3.C2H4Q2 OOOECYLGUANIDIUM ACETATE4668 OCTANOL 268 46 1.00 1.00 C13H30BR1N3 OOOECYLGUANIDINE HYDROBROMIDE4669 OCTANOL 297 46 -0.16 -0.16 C13H30IINI TRIMETHYL-OECYL-AMMONIUM IODIDE46 70 CYCLOHEXANE 304 3.01 C14H802 ANTHROQUINONE4671 CYCLOHEXANE 141 1.39 C14H802 PHENANTHRENEQUINONE4672 DIETHYL ETHER 143 62 4. 35 3.93 A C14H803S1 2-HYDROXYNAPHTHOQUINONE,3-(W-A-THIENYLPROPYL)4673 HEXANE 317 4.96 C14H9CL5 DDT4674 OCTANOL 427 4.45 4.45 C14H10 ANTHRACENE4675 OCTANOL 427 4.46 4.46 C14H10 PHENANTHRENE4676 OILS 224 4.60 4.24 C14H10 PHENANTHRENE4677 OCTANOL 463 2.69 2.69 C14H1002 9-CARB0XYFLU0RENE4678 OCTANOL 463 2.46 2.46 C14H1002S1 9-CARBOXYXTHIOXANTHENE4679 OCTANOL 463 0.89 0.89 C14H1003 9-CARB0XY-9-HY0R0XYFL UORENE4680 OCTANOL 463 2.12 2.12 C14H1003 9-CARBOXYXANTHENE4661 PARAFFINS 316 1.86 C14H11N1 9-AMI NOPHENANTHRENE4662 CYCLOHEXANE 141 4.40 C14H1IN 102 FLUORENE,9-NITR0METHYLENE4683 CHCL3 464 46 4.96 C14H12N1.C10H2104S1 N-METHYLACRIDINIUM DEC YL SULFATE4684 CHCL3 464 46 5.86 C14H12N1.C12H2304S1 N-METHYLACRIDINIUM UODECYLSULFATE4665 PARAFFINS 439 1.36 C14H12N2 9-AMIN0-3-METHYLPHENANTHRIDINE4686 OCTANOL 10 2.99 2.99 C14H12N203 PHENOXYACETIC ACI0,4-PHENYLAZ04687 CYCLOHEXANE 141 -2.31 C14H12N204 1,4-NAPHTHOQUINONE,2,3-DIACETAMIDO4688 OCTANOL 235 3.97 3.97 C14H1202 BENZYLBENZOATE4689 OCTANOL 463 2.06 2.06 = C14H1202 A,A-DIPHENYLACETIC ACID4690 DIETHYL ETHER 46 2. 50 2.32 A C14H1203 BENZILIC ACID4691 CHCL3 29 1.08 2.20 A C14H1203 BENZILIC ACID4692 CHCL3 46 0.85 1.99 A C14H1203 BENZILIC ACID4693 XYLENE 46 -0.04 1.74 A C14H1203 BENZILIC ACID4694 TOLUENE 29 0.34 1.88 A C14H1203 BENZILIC ACID4695 OCTANOL 10 3.18 3.18 C14H1203 PHENOXYACETIC AC ID,M-PHENYL4696 OCTANOL 276 4.28 4.28 C14H1203S1 2-0H-3-C ARBOXYBENZTHIOPHEN YL ETHER ZPKA * 3.00/4697 DIETHYL ETHER 465 62 2.70 2.49 A C14H1205 2-HYDROXYNAPHTHOQUINONE,3-(2-CARBOMETHOXYETHYU4698 OCTANOL 276 2.90 2.90 C14H13N1 DIHYDROMORPHANTHRIOINE ZPKA = 3.00/4699 N-HEPTANE 443 2.83 C14HÍ3N102S1 PHENOTHIAZINE,3,7-DIMETHOXY4700 N-HEPTANE 370 14 1.52 C14H13N103 P-AMINOSALICYLIC ACID,BENZYL ESTER



4701 HEXANE 391 2.19 C14H13N1034702 N-HEPTANE 44 3 4.08 C14H13N1S14703 OCTANOL 218 4. 79 4.79 C14H144704 OCTANOL 2 76 4.82 4.82 C14H144705 OCTANOL 65 46 -1.56 -1.56 C14H14BR1N14706 CYCLOHEXANE 141 2.67 C14H14BRIN10247C7 OCTANOL 141 4.26 4.26 C14H14CL1N10247C8 CYCLOHEXANE 141 2.64 C14H14CL1N1024709 OCTANOL 235 77 -1.78 -1.78 C14H14CL1N3.HCL4710 CHCL3 444 30 1.43 1.94 N C14H14N203S14711 OCTANOL 141 26 3.29 3.29 C14H1402S14712 CYCLOHEXANE 141 3.43 C14H1402S14713 DIETHYL ETHER 143 62 3.68 3.35 A C14H14034714 DIETHYL ETHER 143 62 3.60 3.27 A C14H14034715 DIETHYL ETHER 143 62 0.68 0.72 A C14H14044716 CYCLOHEXANE 304 1.79 C14H14054717 CYCLOHEXANE 304 3.52 C14H15CL1044718 CYCLOHEXANE 304 3.28 C14H15F1044719 CYCLOHEXANE 304 3.32 C14H15F1C44720 CYCLOHEXANE 304 3.82 C14H15F1G44721 DIETHYL ETHER 466 2.77 2.43 A C14H15N14722 CYCLOHEXANE 141 0.66 C14H15N14723 CHCL3 466 0.40 3.20 8 C14H15N14724 HEXANE 466 4.69 C14H15N14725 PARAFFINS 316 1.96 CL4H15N14726 PARAFFINS 316 3.19 C14H15N14727 PARAFFINS 316 0.42 C14H15N1014728 DIETHYL ETHER 466 3. 19 2.84 A C14H15N1G14729 CHCL3 466 3.29 2.59 B C14H15N1014730 HEXANE 466 1.51 C14H15N1014731 OCTANOL 141 3.11 3.11 C14H15N1024732 CYCLOHEXANE 141 2.39 C14H15N1024733 CYCLOHEXANE 141 2.23 C14H15N102S14734 CYCLOHEXANE 304 2.50 C14H15N1044735 CYCLOHEXANE 304 2.20 C14H15N1044736 CYCLOHEXANE 304 2.65 C14H15N1044737 CYCLOHEXANE 304 2.26 C14H15N1064738 CYCLOHEXANE 304 2.71 C14H15N1064739 CYCLOHEXANE 304 2.81 C14H15N1064740 OCTANOL 302 4.58 4.58 C14H15N34741 CHCL3 467 1.09 2.40 A C14H1504P14742 BENZENE 467 7 0.10 1.50 A C14H1504P14743 TOLUENE 467 -0.29 1.29 A C14H1504P14744 NITROBENZENE 467 1.07 1.75 C14H1504P14745 N-BUTYL ACETATE 467 1.97 1.85 C14H1504P14746 CCL4 467 -1.13 C14H1504P14747 ME-I-BUT.KETONE 467 7 1.81 1.69 C14H1504P14748 OCTANOL 65 46 -1.86 -1.86 C14H16BR1N14749 DIETHYL ETHER 457 62 0.95 0.95 A C14H16N20247 50 DIETHYL ETHER 457 62 0.87 0.88 A C14H16N2024751 OCTANOL 393 63 2.52 2.52 C14H16N202S14752 CHCL3 393 63 2.08 2.54 N C14H16N202S14753 MIXED S0LV#1 433 0.32 C14H16N2054754 OCTANOL 134 2.07 2.07 C14H16N402S14755 CYCLOHEXANE 304 2.35 C14H16034756 CYCLOHEXANE 304 2.50 C14H16034757 CYCLOHEXANE 304 2.58 C14H16034758 CYCLOHEXANE 304 1.00 C14H160447 59 CYCLOHEXANE 141 3.26 C14H16044760 CYCLOHEXANE 304 1.91 C14H16044761 CYCLOHEXANE 304 1.93 C14H16044762 OCTANOL 65 2.97 2.97 C14H17F3N2014763 CYCLOHEXANE 446 0.82 C14H17N1014764 CYCLOHEXANE 446 1.44 C14H17N1014765 OCTANOL 227 -0.20 -0.20 C14H17N3094766 CHCL3 448 65 0.36 C14H18N2024767 OILS 442 1.81 2.84 A C14H18N2034768 OCTANOL 10 3.79 3.79 C14H18034769 OLEYL ALCOHOL 142 1.53 2.08 C14H19N1034770 OILS 447 0.01 1.25 A C14H20BR1N1014771 N-HEPTANE 416 14 1.30 C14H20CL1N1034772 N-HEPTANE 138 3.95 C14H20F3N14773 CHCL3 448 65 0.27 C14H20N24774 CHCL3 448 65 0.76 C14H20N2014775 OCTANOL 56 4.83 4.83 C14H20034776 OCTANOL 438 0.26 0.26 C14H20064777 OCTANOL 438 0.31 0.31 C14H20064778 OLEYL ALCOHOL 390 44 4.26 4.80 C14H21N1024779 HEXANE 391 2.48 C14H21N1024780 N-HEPTANE 370 14 1.42 C14H21N1034781 N-HEPTANE 370 14 0.86 C14H21N1044782 OCTANOL 468 1.76 1.76 C14H21N3024783 OLEYL ALCOHOL 459 31 2.44 3.01 C14H22N2014784 OLEYL ALCOHOL 460 2.24 2.78 C14H22N2024785 OLEYL ALCOHOL 460 2.32 2.86 C14H22N2024786 OCTANOL 449 3.15 3.15 C14H22N2024787 OILS 449 1.95 2.96 A C14H22N2024788 XYLENE 449 2.81 C14H22N2024789 DI-BUTYL ETHER 449 2.25 C14H22N2024790 DIETHYL ETHER 378 44 0.78 1.62 8 C14H22N2024791 DIETHYL ETHER 378 44 0.46 1.34 B C14H22N2024792 DIETHYL ETHER 378 44 0.75 1.60 B C14H22N2024793 DIETHYL ETHER 378 44 0.36 1.26 B C14H22N2034794 DIETHYL ETHER 378 44 0.55 1.42 B C14H22N2034795 DIETHYL ETHER 378 44 0.35 1.24 B C14H22N2034796 DI-I-PR* KETONE 93 46 -0.58 C14H22N4074797 OCTANOL 373 -0.14 -0.14 C14H23CL1N2014798 OLEYL ALCOHOL 459 31 3.26 3.83 C14H24N24799 .OCTANOL 341 60 1.47 1.47 C14H24N24800 N-HEPTANE 139 31 4.28 C14H2802

NAME

N-METHYL CARBAMATE,N-ACETYL,1-NAPHTHYLPHENOTHIAZINE,3,7-DIMETHYLBIBENZYL1,2-DIPHENYL ETHANECINNAMYLPYRIOINIUM BROMIDE1.4- NAPHTHOQUINONE,2-BR0M0,3-BUTYLAMI NO1.4- NAPHTHOQUINONE,2-CHLORO-3-BUTYLAMINO1.4- NAPHTH0QUIN0NE,2-CHL0R0,3-BUTYLAMI NOACRIFLAVINE HYDROCHLORIDENl-<3-ACETYL PHENYL)SULFANILAMIDE1.4- NAPHTHOQUINONE, 2-8UTYLTHIO1» 4-NAPHTHOQUINONE»2-BUTYL 102-HYDR0XYNAPHTH0QUIN0N E,3-BUTYL2-HY0R0XYNAPHTH0QUIN0NE,3-I-BUTYL2-HYDR0XYNAPHTH0QUIN0NE,3-(W-DIMETHYL-W-OH-ETHYL)ETHYLACETOACETATE,3,4-METHYLENEDIOXYBENZALDIETHYLMALONATE,4-CHL0R0BENZALDIET HYLMALONATE,2-FLUOROBENZALDIET HYLMALONAT E,4-FLUOROBENZALDIETHYLMALONATE,3-FLUOROBENZALOIBENZYLAMINEOIBENZYLAMINEDIBENZYLAMINEOIBENZYLAMINE4-DIMETHYLAMINOBIPHENYLN-(4-DIPHENYL)-ETHYLAMINEN-(4-DIPHENYL)-AMINOETHANOL2-HYDROXYIMINODIBENZYL2-HYDROXYIMINODIBENZYL2- HYDROXYIMINODIBENZYL1.4- NAPHTHOQUINONE, 2-BUTYLAMINO1.4- NAPHTHOQUINONE,2-BUTYLAM INO1.4- NAPHTHOQUINONE,2-AMI NO,3-BUTYL 10ET HYLCYANOACET AT E,2,4-DIETHO XYBENZALETHYLCYANOACET ATE,3,4-01 METHOXYBENZALETHYLCYANOACETATE,3,5-DIMETHOXYBENZALDIETHYLMALONATE,2-NITROBENZAL01ETHYLMALONATE,4-NITR0BENZALDIETHYLMALONATE,3-NITROBENZALAZOBENZENE,4-DIMETHYLAMINODIBENZYLPHOSPHORIC ACIDDIBENZYLPHOSPHORIC ACIDDIBENZYLPHOSPHORIC ACIDDIBENZYLPHOSPHORIC ACIDDIBENZYLPHOSPHORIC ACIDDIBENZYLPHOSPHORIC ACIDDIBENZYLPHOSPHORIC ACIDG-PHENYLPROPYLPYRIDIN IUM BROMIDE1.4- NAPHTHOQUINONE,2-BUTYLHYDRAZINO1.4- NAPHTHOQUINONE,2-I-BUTYLHYDRAZINON-SULFANILYL-3,4-XYLAMIDEN-$ULFANILYL-3,4-XYLAMIDEBARBITURIC ACID,1-CARBETHOXYMETHYL-5-5-DI ALLYL3- BENZOYLMETHIO-4-AM INO-6-1-PR-1,2,4-TRIAZINE-5-0NEETHYLACETOACETATE,4-METHYLBENZALETHYLACET0ACETATE,3-METHYLBENZALET HYLACETOACET ATE,2-ME THYLBENZALACETYLACETONE,2,4-DIMETHOXYBENZYLBENZALMALONATE,DIETHYL ESTERETHYLACETOACET AT E,4-METHOXYBENZALETHYLACETOACETATE,3-METHOXYBENZAL1- CYCLOBUTYL-l-ET-3-(M-TRI FLUOROME THYLPHENYD-UREAN-CYCLOPENTYLCINNAMAMIDEN,N-PENT AMETHYLENECINNAMAMIDE6-AZAURIOINE TRIACETATE (PKA=6.35HNCS 67239)N,N-DIMETHYLTRYPTAMINE, 5-ACETYLMETHOHEXITALPHENOXYACETIC ACID,4-CYCLOHEXYL2- METH0XY-4-ALLYLPHEN0XYACETAMIDE,N,N-DIME THYLA-BROMO-I-VALERYL-PSEUDOCUMIDINEP-AMINOSALICYLIC ACID,7-CHL0R0HEPTYL ESTERN-BUTYLNORFENFLURAMINEN,N-OIETHYLTRYPTAMINEN-METHYL-N-ETHYL TRYPTAMINE, 5-METHOXYP-HYDROXYBENZOIC ACID,HEPTYL ESTERGLUCOPYRANOSIOE,3,5-01METHYLPHENYL (BETA)GLUCOPYRANOSIOE,3-ETHYLPHENYL (BETA)P-AMINOBENZOIC ACID,HEPTYL ESTERN-METHYL CARBAMATE,3,5-OI-I-PROPYLPHENYLP-AMINOSALICYLIC ACID,N-HEPTYL ESTERP-AMINOSALICYLIC ACID,7-HYDROXYHEPTYL ESTERl-(2-DIM£AMIN0ET)-3(M-MEOPHENYL)-2-IMIDAZOLIDI NONEP-AMINOPHENYL,01 ETHYL AMINOPROPYL KETONEP-AMINOBENZOIC ACIO,A-ME-B-(DIETAM)-ETHYL ESTERP-AMINOBENZOIC ACID,B-ME-B-Í DIETAMIETHYL ESTERBENZOIC ACID,P-PR-AMINO, , -OIMETHYLAMINOETHYL ESTERBENZOIC ACID,P-PR-AMINO, , -OIMETHYLAMINOETHYL ESTERBENZOIC ACID,P-PR-AMINO, , -OIMETHYLAMINOETHYL ESTERBENZOIC ACID,P-PR-AMINO, , -OIMETHYLAMINOETHYL ESTERN-M-TOLYLCARBAMIC ACID,DIETHYLAMINOETHYL ESTERN-O-TOLYLCARBAMIC ACID,DIETHYLAMINOETHYL ESTERN-P-TOLYLCARBAMIC AC ID,DIETHYLAMINOETHYL ESTERN-M-METHOXYPHENYLCARBAMIC ACID,DIETAMINOET.ESTERN-O-METHOXYPHENYLCARBAMIC AC ID,0IETAMINOET.ESTERN-P-METHOXYPHENYLCARBAMIC ACID,DIETAMINOET.ESTERTETRAETHYLAMMONIUM PICRATENl-OCTYLNICOTINAMIDE CHLORIDEANILINE,P-(4-DIETHYLAMINOBUTYL)N,N-DIBUTYL-3-PYRIOYLMETHYLAMINETETRAOECANOIC ACID/MYRISTIC ACID/



4801 OCTANOL 297 46 -1.30 -1.30 . C14H32I1N14802 OCTANOL 409 2.90 2.90 C15H10024803 OCTANOL 469 2.36 2.36 C15H11CL1N2014804 OCTANOL 469 2.38 2.38 C15H11CL1N2Q148C5 OCTANOL 469 1.87 1.87 C15H11F1N2014806 OCTANOL 469 1.79 1.79 C15H12N20V48C7 OILS 470 1.96 2.97 A C15H12N201S14808 OILS 470 0.96 2.06 A C15H12N20248C9 OCTANOL 218 2.47 2.47 C15H12N2024810 OCTANOL 469 1.72 1.72 C15H12N2024811 CYCLOHEXANE 141 3.94 C15H12014812 OCTANOL 463 2.67 2.67 C15H12024813 OCTANOL 276 4.69 4.69 C15H13CL103S14814 CYCLOHEXANE 304 1.13 C15H13N1014815 CHCL3 471 3.18 3.61 N C15H13N1024816 OCTANOL 10 1.99 1.99 C15H13N1044817 CHCL3 306 1.70 2.69 A C15H14I1N104S14818 CCL4 306 -0.12 1.83 A C15H14I1N104S14819 PARAFFINS 439 2.35 C15H14N24820 OCTANOL 393 63 1.57 1.57 C15H14N402S14821 CHCL3 343 2 1.41 1.93 N C15H14N402S14822 CHCL3 393 63 1.45 1.96 N C15H14N402S14823 BENZENE 343 2 0.64 1.95 A C15H14N402S14824 I-PENT. ACETATE 343 2 1.94 1.83 C15H14N402S14825 CCL4 343 2 -0.83 1.15 A C15H14N402S14826 OCTANOL 463 2.58 2.58 C15H14024827 DIETHYL ETHER 143 62 3.81 3.46 A C15H14034828 DIETHYL ETHER 143 62 1.50 1.44 A C15H14044829 DIETHYL ETHER 143 62 1.33 1.29 A C15H14044830 DIETHYL ETHER 465 62 3. 10 2.84 A C15H14054831 DIETHYL ETHER 465 62 2.00 1.87 A C15H14054832 OCTANOL 276 2.82 2.82 C15H15N14833 N-HEPTANE 370 14 2.01 C15H15N1034834 OILS 447 0.03 1.28 A C15H16BR1N1014835 DIETHYL ETHER 457 62 1.19 1,17 A C15H16N2024836 CYCLOHEXANE 141 2.93 C15H16N2024837 DIETHYL ETHER 3 0.70 1.46 8 C15H16N44838 I-BUTANOL 4 2.04 2.36 C15H16N44839 CHCL3 455 7.30 C15H16N4S14840 CYCLOHEXANE 141 4.70 C15H1602S14841 DIETHYL ETHER 143 62 4.27 3.87 A C15H16034842 DIETHYL ETHER 143 62 1.58 1.51 A C15H16044843 DIETHYL ETHER 143 62 1.65 1,57 A C15H16044844 DIETHYL ETHER 143 62 1.24 1,21 A C15H16044845 PARAFFINS 3.16 -1.07 C15H17N1024846 CYCLOHEXANE 141 2.92 C15H17N1024847 OCTANOL 283 -1.87 -1.87 C15H186R1N14848 DIETHYL ETHER 457 62 1.44 1.39 A C15H18N2024849 CYCLOHEXANE 304 2.69 C15H18014850 .CYCLOHEXANE 304 4.00 C15H18044851 CYCLOHEXANE 304 1.09 C15H18044852 CYCLOHEXANE 304 1.80 C15H18044853 CYCLOHEXANE 304 2.75 C15H18044854 CYCLOHEXANE 304 2.98 C15H18054855 CYCLOHEXANE 304 3.49 C15H18054856 CYCLOHEXANE 304 3.59 C15H18054857 CYCLOHEXANE 304 1.36 CL5H18064858 CYCLOHEXANE 446 1.39 C15H19N1014859 CYCLOHEXANE 446 1.97 C15H19N1014860 CCL4 472 1.76 C15H21AL1064861 CHCL3 472 3.64 C15H21C01064862 BENZENE 472 2.04 2.18 B C15H2LC01064863 CCL4 472 1.54 C15H21C01064864 CCL4 472 2.00 CL5H21CR1064865 CHCL3 396 31 3.62 2.87 B C15H21N14866 N-HEPTANE 396 31 2.04 C15H21N14867 OCTANOL 283 -1.54 -1.54 C15H21N101.HCL4868 OLEYL ALCOHOL 142 1.99 2.54 C15H2IN 1024869 OCTANOL 9 0.17 0.17 C15H21N3024870 CCL4 472 2.04 C15H21RH1064871 N-HEPTANE 416 14 1.42 C15H22CL1N1034872 CHCL3 448 65 0.90 C15H22N2014873 OCTANOL 438 0.65 0.65 C15H22064874 OLEYL ALCOHOL 390 44 4. 78 5.32 C15H23N10248 75 N-HEPTANE 370 14 1.48 C15H23N1034876 OLEYL ALCOHOL 473 3.54 4.11 C15H23N1034877 N-HEPTANE 3 70 14 1.01 C15H23N1044878 OCTANOL 218 0.55 0.55 C15H23N1044879 OCTANOL 276 4. 19 4.19 CL5H23N3024880 OLEYL ALCOHOL 460 2.78 3.32 C15H24N2024861 OLEYL ALCOHOL 460 2.66 3.20 C15H24N2024882 OLEYL ALCOHOL 460 2.57 3.11 C15H24N2024863 OCTANOL 449 3.73 3.73 C15H24N2024884 DIETHYL ETHER 461 3.04 2.79 A C15H24N2024865 OILS 449 2.43 3.40 A C15H24N2024886 OILS 462 2.95 2.44 A C15H24N2024867 XYLENE 449 3.30 C15H24N2024888 DI-BUTYL ETHER 449 2.76 C15H24N2024889 DIETHYL ETHER 378 44 0.63 1.49 B C15H24N2024890 DIETHYL ETHER 378 44 0. 78 1.62 6 C15H24N2034891 DIETHYL ETHER 378 44 0. 85 1.68 B C15H24N2034892 DIETHYL ETFER 378 44 0.78 1.62 B C15H24N2034893 CYCLOHEXANE 474 14 -0.07 C15H24N402S24894 CHCL3 474 14 1.56 1.10 B C15H24N4G2S24895 BENZENE 474 14 -1.85 C15H24N402S24896 ETHYL ACETATE 4 74 14 0.88 0.89 C15H24N4C2S24897 OCTANOL 373 0.46 0.46 C15H25CL1N2014858 OCTANOL 65 46 -1.53 -1.53 C15H26BR1N14899 OCTANOL 65 53 -0.72 -0. 72 C15H26BR1N14900 DIETHYL ETHER 3 17 2.55 3.05 B C15H26N2

NAME

TR I BUTYLETHYLAMMONIUM IODIDE2-PHENVL-l,3-1N0ANEDI0NEQUINAZOL1N-2-0NE,1-ME-4-PHENYL-7-CHL0R0QUINAZOLIN-2-0NE,1-NE-4-PHENYL-6-CHL0R0QUINAZOLIN-2-0NE,1-NE-4-PHENYL-6-FLU0R0QUINAZOLIN-2-0NE5.5- 01 PHENYL-2-TH10HYDANTOIN5.5- OIPHENYLHYDANTOINHYDANTOIN, 5,5-OIPHENYLQU INAZOLIN-2-ONE,6-HYDROXYBENZALACETOPHENONE9-CARB0XY-9,10-OIHYDROANTHRACENE2-OH-3-CARBOXY-5-HE-BENZTHIO-2'-CL-PHENYL ETHERCINNAMANILIOEPHENYL HYDROXYLAMINE,N-CINNAMOYLPHENOXYACETIC AC 10,3-BENZAMI DON-(P- OOBENZENESULFONYL)PHENYLALANINEN-IP-IOOQBENZENESULFONYL)PHENYLALANINE9-AMINO-l,3-DIMETHYLPHENANTHRIOINESULFAPHENAZOLESULFAPHENAZOLESULFAPHENAZOLESULFAPHENAZOLESULFAPHENAZOLESULFAPHENAZOLEA,A-DIPHENYLPROP ION IC ACID2-HYDR0XYNAPHTH0QUIN0N E» 3-W-DIMETH YLALLYL2-HYDROXYNAPHTHOQUINONE,3-(W-OIMETHYLACETONYL)2-HYDROXYNAPHTHOQUINON E,3-(W-ME-W-HYDROXYME-ALLYL)2-HYDROXYNAPHTHOQUINONE,3-(3”CARB0ME THOXYPROPYL)2-HYDROXYNAPHTHOQUINONE,3-(4-CARBOXYBUTYL)OIBENZAZOCINEP-AMINOSALICYLIC ACID,B-PHENYLETHYL ESTERA-BROMO-I-VALERYL-A-NAPHTHYLAMINE1.4- NAPHTHOQUINONE,2-CYCLOPENTYLHYDRAZINO1- PHENYL-1-P-TOLUIDINO-2-NITROETHANENEUTRAL RED BASENEUTRAL RED BASETHIOCARBAZONE,2,2-DIMETHYOIPHENYL1.4- NAPHTHOQUINONE,2-METHYL,3-BUTYLTHIO2- HYDROXYNAPHTHOQUINONE,3-I-PENTYL2-HYDROXYNAPHTHOQUINONE,3-(3-HYDROXYMETHYLBUTYL)2-HYDROXYNAPHTHOQUINONE,3-Í2-HYDROXY-3-METHYLBUTYL)2- HYOROXYNAPHTHOQUINONE,3-(W-DIMETHYL-W-GH-PROPYL)3- (N-4-DIPHENYLAMINO)-PROPANE-1,2-DIOL1.4- NAPHTHOQUINONE,2-METHYL,3-BUTYLAM1NOP-BlPHENYLTRIMETHYLAMMONIUM BROMIDE1.4- NAPHTHOQUINONE,2-PENTYLHYDRAZINOACETYLACETONE,2,4,6-TRIMETHYLBENZALDIETHYLMALONATE,3-METHYLBENZALETHYLACET0ACETATE,3,4-0IMETH0XYBENZALETHYLACETOACETATE,2,4-0IMETH0XYBENZALETHYLACETOACETATE,2,3-OIMETHOXYBENZALDIETHYLMALONATE,4-METHOXYBENZALDIETHYLMALONATE,2-METHOXYBENZALDIETHYLMALONATfc,3-METHOXYBENZAL0IETHYLMAL0NATE,3-METH0XY,4-HYDR0XYBENZALN-CYCLOHEXYLCINNAMAMIDEN,N-HEXAMETHYLENECINNAMAMIOEALUMINUM-TRI-ACETYLAC ETONATECOBALT TRI-ACETYLACETONATECOBALT TRI-ACETYLACETONATECOBALT-TRI-ACETYLACETONATECHROMIUM-TRI-ACETYLACE TOMATEFENCAMFAMINEFENCAMFAMINE2-METHYL-5-ET-2'—OH-6,7-BENZOMORPHAN/NIH#7910/4- ALLYLPHEN0XYACETAMIDE,N,N-0IETHYLPHYSOSTIGMINERHENIUM-TR-ACETYLACETONATEP-AMINOSALICYLIC AC ID,8-CHLOROOCTYL ESTERN,N-DIETHYLTRYPTAMINE, 5-METHOXYGLUCOPYRANOSIDE,3-ISOPROPYLPHENYL (BETA)P-AMINOBENZOIC ACID,OCTYL ESTERP-AMINOSALICYLIC ACIO,N-OCTYL ESTER4-ETHOXYBENZDIC AC ID,DIETHYLAMINOETHYL ESTERP-AMINOSALICYLIC ACID,8-HYDROXYOCTYL ESTERCYCLOHEXIMIDE2-(DIE T AM INOME)-6-ME-7-NITROTE TRAHYDROQUINOLINE Z9.6/P-AMINGBENZOIC ACID,A,A-DIME-B-(DIETAM)-ETHYL ESTERP-AMINOBENZOIC AC ID,A,B-DIME-B-(DIETAM)-ETHYL ESTERP-AMIN08ENZ0IC ACID,B,B-DIME-B-(DIETAM)ETHYL ESTERBENZOIC ACID,P-BU-AMINO,N,N-DI METHYLAMINOETHYL ESTERBENZOIC ACID,P-8U-AMINO,N,N-OIMETHYLAMI NOE THYL ESTERBENZOIC AC 10,P-BU-AMINO,N,N-DIMETHYLAMI NOETHYL ESTERBENZOIC ACID,P-BU-AM I NO,N,N-DIMETHYLAMINOETHYL ESTERBENZOIC ACID,P-BU-AMINO,N,N-DIMETHYLAM I NOETHYL ESTERBENZOIC ACID,P-BU-AMINO,N,N-DI METHYLAMI NOE THYL ESTERN-2,4-DIMEPHENYLCARBAMIC AC I O,O IETAMINOET.ESTERN-M-ETH0XYPHENYLCAR8AMIC AC ID,DIETAMI NOE T.ESTERN-O-ETHOXYPHENYLCARBAMIC ACIO,OI6 I NOET.ESTERN-P-ETH0XYPHENYLCARBAM1C AC 10,DIETAMINOET.ESTERTHIAMINE PROPYL DISULFIDETHIAMINE PROPYL DISULFIDETHIAMINE PROPYL DISULFIDETHIAMINE PROPYL DISULFIDENI-NONYLNICOTINAMIDE CHLORIDEBENZYL DIMETHYLHEXYLAMMONIUM BROMIDEDE CYLPYRI DINIUM BROMIDESPARTEINE



4901 I-BUTANOL 4 2.85 3.50 C15H26N249C2 OCTANOL 56 2.54 2.54 CL5H260649C3 OCTANOL 268 07 1.77 1.77 C15H32CLIN14904 CYCLOHEXANE 304 3.92 CI6H9CL1024905 CYCLOHEXANE 304 3.82 C16H9F10249C6 CYCLOHEXANE 141 2.00 C16H10BRIN10249C7 OCTANOL 141 4.22 4.22 CI6H10CLIN10249C8 CYCLOHEXANE 141 1.56 C16H10CL1N1024909 OCTANOL 141 -0.99 -0.99 C16H10K1N105S14910 CYCLOHEXANE 141 3.52 C16H10N24911 CYCLOHEXANE 304 3.40 CL6H10024912 OCTANOL 141 26 4.40 4.40 CI6H10024913 CYCLOHEXANE 141 3.62 C16H10024914 CYCLOHEXANE 141 0.49 C16H10034915 OCTANOL 141 26 2. 14 2.14 C16H1004S14916 CYCLOHEXANE 141 1.50 C16H1004S14917 OCTANOL 469 2.69 2.69 CI6HL1F3N2014918 OCTANOL 141 2.84 2.84 C16H1IN 1024919 CYCLOHEXANE 141 2.63 C16HUN1024920 CYCLOHEXANE 304 0.97 C16H11N1034921 N-HEPTANE 443 3.23 C16H11N1S14922 N-HEPTANE 443 3.84 C16H11N1S14923 OCTANOL 227 4.06 4.06 CI6H12N24924 CYCLOHEXANE 304 2.11 C16H12N2014925 CYCLOHEXANE 304 3.69 CI6H12014926 OCTANOL 9 2.82 2.82 C16H13CL1N2014927 OCTANOL 218 2.44 2.44 C16H14CLIN3014928 OCTANOL 469 1.91 1.91 C16H14N2024929 OCTANOL 469 0.59 0.59 C16H14N203SI4930 OCTANOL 276 2.58 2.58 C16H140I4931 HEXANE 456 0.62 C16H15CL1054932 OCTANOL 276 2.33 2.33 C16H164933 DIETHYL ETHER 457 62 1.65 1.57 A C16H16N20249 34 DIETHYL ETHER 457 62 1.64 1.56 A C16H16N2024935 OCTANOL 56 -0.28 -0.28 C16H16N205S14936 N-HEPTANE 416 14 1.49 C16H16N20649 37 DIETHYL ETHER 143 62 4.76 4.30 A C16H16034938 DIETHYL ETHER 465 62 2.40 2.23 A C16H16054939 DIETHYL ETHER 143 62 2.53 2.34 A C16H16054940 DODECANE 475 4.45 CI6H17CL1N2S14941 N-HEPTANE 370 14 2.19 C16H17N1034942 OCTANOL 141 2.07 2.07 C16H17N103S14943 CYCLOHEXANE 141 1.28 C16H17N103S14944 CYCLOHEXANE 141 0.49 C16H18N2034945 OCTANOL 127 1.83 1.83 C16H1BN204S14946 DIETHYL ETHER 106 1.93 1.82 A C16H18N204S14947 I-BUTANOL 130 12 0.20 -0.22 C16H18N204S14948 ETHYL ACETATE 476 1.59 1.66 C16H18N204S14949 N-BUTYL ACETATE 476 1.60 1.60 C16H18N204S14950 OLEYL ALCOHOL 142 1.38 1.93 C16H18N2054951 OCTANOL 127 1.40 1.40 C16H18N205S14952 OCTANOL 127 2.09 2.09 C16H18N205S14953 I-BUTANOL 130 0. 12 -0.34 C16H18N205S14954 OCTANOL 283 65 0.87 0.87 C16H18N4024955 DIETHYL ETHER 143 62 4,90 4.41 A C16H18034956 OCTANOL 438 0.76 0.76 C16H18Q64957 HEXANE 456 -0.41 C16H19CL1044958 HEXANE 456 -2.82 C16H19CL1054959 CHCL3 396 31 3.35 2.64 B C16H19N14960 N-HEPTANE 396 31 2.04 C16H19N14961 PARAFFINS 316 -0.58 C16H19N1024962 CYCLOHEXANE 304 3.79 C16H19N1034963 I-BUTANOL 130 -0.23 -0.83 C16H19N304S14964 CYCLOHEXANE 304 3.35 C16H20054965 CYCLOHEXANE 304 2.33 C16H20064966 CYCLOHEXANE 304 3.22 C16H20064967 OCTANOL 206 4.38 4.38 C16H21F3N24968 CYCLOHEXANE 446 2.04 C16H21N1C14969 CYCLOHEXANE 446 2.46 C16H21N1014970 CHCL3 405 31 2.86 2.21 B C16H21N1034971 N-HEPTANE 477 -3.00 C16H21N1034972 OLEYL ALCOHOL 142 1.20 1.75 C16H21N1044973 BENZENE 137 1.-46 2.81 C16H22N1024974 BENZENE 137 1.46 2.81 C16H22N1024975 DIETHYL ETHER 3 1.21 1.17 A C16H220114976 BENZENE 405 31 2.19 2.07 B C16H23CL1N2024977 OCTANOL 283 -1.31 -1.31 C16H23N101.HCL4978 OCTANOL 283 -1.52 -1.52 C16H23N101.HCL4979 CYCLOHEXANE 446 2.72 C16H23N1014980 OLEYL ALCOHOL 142 1.46 2.01 C16H23N1024981 OLEYL ALCOHOL 142 2.51 3.05 C16H23NI034982 OLEYL ALCOHOL 142 1.82 2.37 C16H23N1034983 MIXED SOLVfl 433 2.28 C16H23N3044984 N-HEPTANE 416 14 1.48 C16H24CL1N1034985 OLEYL ALCOHOL 142 0.55 1.01 C16H24N1054986 OCTANOL 438 1.07 1.07 C16H24064987 OCTANOL 438 1.01 1.01 C16H24064988 N-HEPTANE 370 14 1.76 C16H25N1034989 OLEYL ALCOHOL 142 2.70 3.24 C16H25N1034990 N-HEPTANE 370 14 1.15 C16H25N1044991 OLEYL ALCOHOL 473 2.81 3.38 C16H25N1044992 OLEYL ALCOHOL 473 2.39 2.96 C16H25N1054993 OLEYL ALCOHOL 460 3.43 3,96 C16H26N2024994 OLEYL ALCOHOL 460 3.48 4.04 C16H26N2024995 OCTANOL 449 4.14 4.14 C16H26N2024996 OILS 449 2.79 3.72 A C16H26N2024997 XYLENE 449 3.92 C16H26N2024998 DI-BUTYL ETHER 449 3.33 C16H26N2024999 .OCTANOL 373 1.12 1.12 C16H27CL1N2015000 BENZENE 478 -1.52 -0.51 B C16H32N201

NAME

SPARTEINEGLYCEROL, TRI-BUTYRATEN-OECYLPIPERIOINE HYDROCHLORIDEINDANE,1,3-D10NE,2(2-CHL0R0BENZAL)INDANE,1,3-OIONE,2(2-FLUROBENZAL)1*4-NAPHTHOQUINONE,2-BROMO,3-ANI LI NO1.4- NAPHTHOQUINONE, 3-ANILINO-2-CHLOROIt 4-NAPHTHOQUINONE,2-CHLORO,3-ANILINO1.4- NAPHTHOQUINONE,2-ANIL INO-3-SULFONATE,K-SALTBENZALMALONONITRILE.A-PHENYLINDANE,I» 3-0IONE* 2-BENZAL1.4- NAPHTHOQUINONE, 2-PHENYL1.4- NAPHTHOQUINONE,2-PHENYL1.4- NAPHTHOQUINONE,2-PHENYL,3-HYDROXY1.4- NAPHTHOQUINONE,2-PHENYLSULFONYL1.4- NAPHTHOQUINONE,2-PHENYLSULFONYLQUINAZOLIN-2-0NE,1-ME-4-PHENYL-6-TRIFLUOROME THYL1.4- NAPHTHOQUINONE, 2-ANILINO1.4- NAPHTHOQUINONE,2-ANILINOCOUMARIN,3-CARBOXYANILIDEPHENOTHIAZINE,3,4-BENZOPHENOTHIAZINE,1,2-BENZO5—METHYL-6H-PYRIDO(4,3-B ÍCARBAZOLE ( 87206)(PKA= 7.021CYANOACETANIL IDE,BENZAL1- INDANEONE,2-BENZYLIDINEDIAZEPAMLIBRIUMQUlNAZ0LIN-2-0NE,6-METH0XYQU INAZOLIN-2-ONE,I-ME-4-PHENYL-6-METHYL SULFONYLDIBENZOCYCLOOCTANE-5-ONE7-CL-4,6-DIME0—6'-MEGRI5-2*-EN-3»4,-DI0NECYCLOPHANE1.4- NAPHTHOQUINONE,2-CYCLOHEXYLHYDRAZINO1.4- NAPHTHOQUINONE,2-CYCLOPENTYLMETHYLHYORAZI NOCEPHALOSPORANIC AC ID,7-(D-MANDELAMIDO)-DESACETOXYBIS(P-AMINOSALICYLIC ACID) ETHYL ESTER2- HYDROXYNAPHTHOQUINONE,3-CYCLQHEXYL2-HYDROXYNAPHTHOQUlNONE,3-(2-ME-3-CARBOMETHYOXYPROP2-HYDROXYNAPHTHOQUINONE,3-(W-CARBOME THOXYBUTYL)ETHYL "CHLORPROMAZINE"P-AMINOSALICYLIC AC ID,G-PHENYLPROPYL ESTER1.4- NAPHTHOQUINONE, 2-ACETAMIDO-3-BUTYLTHI01.4- NAPHTHOQUINONE,2-ACE I DO,3-BUTYLTH101.4- NAPHTHOQUINONE,2-ACETAMIDO,3-BUTYLAMI NOBENZYLPENICILLINBENZYLPENICILLINBENZYLPENICILLINBENZYLPENICILLINBENZYLPENICILLINMALONYL UREA,ETHYL-12-ME0-4-ALLYLPHENOXY)PENICILLIN,A-HYDROXYBENZYLPHENOXYPENICILLIN/PENICILLIN V/PHENOXYPENICILLIN/PENICILLIN V/NIALAMIDE2-HYDROXYNAPHTHOOUINONE,3-HEXYLGLUCOPYRANOSIDE,2-NAPHTHYL (BETA)7-CL-6'-OH-4,6-DIMETHOXY-2'-MEGRISAN-3-ONE7-CL-41,6*-DI-OH-4,6-DIMEO-2 *-METHYLGRISAN-3-ONEBENZYLAMPHETAMINEBENZYLAMPHETAMINEN,N-DI-B-HYDR0XYETHYL-4-AMINOBIPHE NYLET HYLCYANOACET ATE,3-BUTOXYBENZALAMPICILLIN01 ETHYLMALONAT E,3-ETH0XY8ENZALDIETHYLMALONATE,3,4-DIMETHOXYBENZALOIETHYLMALONAT E,3,5-DIMETHOXYBENZALBENZIMIDAZOLE,5-OCTYL-2-(TRlFLUOROMETHYL)N-CYCLOHEPTYLCINNAMAMIDEN,N-HEPTAMETHYL ENECINNAMAM IDEHOMATROPINEHOMATROPINE2-METH0XY-4-ALLYLPHENOXYACETYLM0RPH0L1NE2-ME-5-PH-5-CARBETH0XY-2-AZA8ICYC(2,2,1)HEPTANE/EX0/2-ME-5-PH-5-CARBETH0XY-2-AZABIC YC(2,2,1)HEPTANE/ENDO/GLUCOSE PENTA-ACETATE2-ALLYL0XYL-4-CL-NI2-DIETAMIN0ET1-BENZAMIDE2*9-01METHYL-5-ET-2'-0H-6,7-BENZOMORPHAN/NIH#79382.5- DIMETHYL-9-ET-2'-OH-6,7-BENZOMORPHAN/NIHÍ7951N-HEPTYLCINNAMAMIDE2-METH0XY-4-ALLYLPHENOXYAC E I DE,N-ME-N-PROPYL2-METH0XY-4-ALLYLPHENO XYACETAMIDE,N,N-DIETHYL2-METH0XY-6-ALLYLPHENOXYACETAM10E,N,N-DIE THYLBARBITURIC ACID,1-(N,N-DIET-CARBAMYLME>-5,5-DIALLVLP-AMINOSALICYLIC ACID,9-CHLORONONYL ESTER2-METH0XY-4-ETH0XYCAR BONYLPHENOXYAC6 I DE *N,N-DIE TGLUCOPYRANOSlDE,2-ISOPROPYL-5-MEPHENYL(BETA)GLUCOPYRANOSIOE,3-T-BUTYLPHENYL (BETA)P-AMINOSALICYLIC ACID,N-NONYL ESTER2- METH0XY-4-PROPYL PHENOXYACETAMIDE,N,N-DIE THYLP-AMINOSALICYLIC ACID,9-HY0R0XYN0NYL ESTER3- MEO-4-ETO-BENZOIC ACID,DIETHYLAMINOETHYL ESTER3.4.5- TRIMÉTHOXYBENZOIC ACID.DIETHYLAMINOETHYL ESTERP-AMINOBENZOIC ACID,A,A,B-TRIME-B-(DIETAMI-ETHYL EST.P-AMIN06ENZ0IC ACID,A,B,B-TRIME-B-ÍOIETAM)-ETHYL EST.BENZOIC ACID,P-AMYLAMINO,N,N-DIMEAMINOETHYL ESTERBENZOIC ACID,P-AMYLAMINO,N,N-DIMEAMINOETHYL ESTERBENZOIC ACJD,P-AMYLAMINO,N,N-DIMEAMl NOETHYL ESTERBENZOIC ACID,P-AMYLAMINO,N,N-OIMEAMINOETHYL ESTERNI—DECYLNICOTINAMIDE CHLORIDEPIPERIDINE,1-DECYL,3-CARBAMYL


NO. SOLVENT REF FOOT LOOP LOOP empirical NAMENOTE SOLV OCT FORMULA

5001 N-HEPTANE 479 31 5.31 C16H3202 HEXADECANOIC ACIO/PALMITIC ACID/5002 DIETHYL ETHER 236 17 2.88 C16H3404P1 DI0C7YLPH0SPHA7E5003 NE-l-BUT.KETONE 236 17 2.03 1.81 C16H3504P1 DIOCTYLPHOSPHATE5004 BENZENE 480 0.11 1« 51 A C16H3504P1 PHOSPHORIC ACID,01(2-ETHYLHEXYL)5005 CCL4 480 0.09 C16H3504P1 PHOSPHORIC ACID,DI(2-ETHYLHEXYL)5006 NITROBENZENE 92 46 0.07 C16H36IINI TETRA-(N-BUTYL) AMMONIUM IODIDE50C7 OCTANOL 268 -1.00 7 C16H38BR2N2 DECAMETHONIUM BROMIDE50C8 CYCLOHEXANE 141 4.22 C17H12CL1N102 1,4-NAPHTH0QUIÑ0NE,2-CL»3-ANILINO,6-METHYL5009 CYCLOHEXANE 304 3.83 C17H1202 INOANE,1,3-DIONE,2(2-METHYLBENZAL)5010 CYCLOHEXANE 141 3.52 C17HI202 1,4-NAPHTHOQUINONE,2-METHYL,3-PHENYL5011 DIETHYL ETHER 143 62 3.16 2.89 A C17H1203 2-HYDROXYNAPHTHOQUINONE,3-PHENYLMETHYL5012 CYCLOHEXANE 304 3.44 C17H1203 INOANE,1,3-DIONE,2I2-METH0XYBENZAL)5013 CYCLOHEXANE 141 3.05 C17H13N102 1,4-NAPHTHOQUINONE,2-ANILINO,6-METHYL5014 CYCLOHEXANE 141 4.22 C17H13N102 1,4-NAPHTHOQUINONE,2-METHYL*3-ANILINO5015 PRIM. PENTANOLS 481 2.34 2.62 C17H14N202 5-PYRAZOLONE,1-PHENYL,3-METHYL,4-BENZOYL5016 DIETHYL ETHER 143 62 4.35 3.93 A C17H1403S1 2-HYDROXYNAPHTHOQUINOME,3-<W-A-THIENYLPR0PYL)5017 HEXANE 456 0.14 C17H17CL1Q6 7-CL-4,6* 4'-TRIME0-6*-MEGRIS-3 *-EN-3 *2'-DI ONE5018 HEXANE 456 -0.10 C17H17CL106 DO—7-CL-4* 6,2'-TRIMEO-6'-MEGRIS-2*-EN-3,4 *-DI0N65019 OCTANOL 238 2.18 2.18 C17H17CL106 GRISEOFULVIN5020 HEXANE 456 0.26 C17H17CL106 LD-7-CL-4,6,2,-TRIMEQ-6*-MEGRIS-2,-EN-3,4,-DI0NE5021 N-HEPTANE 416 14 1.62 C17H18N206 BIStP-AMINOSAL ICYLIC ACID) PROPYL ESTER5022 DIETHYL ETHER 143 62 4.93 4.44 A C17H1803 2-HYOROXYNAPHTHOQUINONE,3-CYCLOHEXYLMETHYL5023 DIETHYL ETHER 465 62 3.70 3.36 A C17H1805 2-HYDROXYNAPHTHOQUINONE,3-(4-CARBOMETHOXVPENTYL)5024 HEXANE 456 -0.44 C17H1806 4,6,2'-TRIME0-6’-MEGRIS-2»-EN-3,4*DI0NE5025 CHCL3 482 68 -1.05 -0.37 N C17H19CL1N201SL CHLORPROMAZINE SULFOXIDE5026 DODECANE 475 -0.12 C17H19CL1N201SI CHLORPROMAZINE-SUL FOXIDE5027 OCTANOL 475 46 -0.66 -0.66 C17H19CL1N201S1.HCL CHLORPROMAZINE-SULFOXIOE.HCL5028 OCTANOL 483 44 5.16 5.16 C17H19CL1N2S1 CHLORPROMAZINE5029 OCTANOL 218 5.35 5.35 C17H19CL1N2S1 CHLORPROMAZINE5030 OCTANOL 56 5.32 5.32 C17H19CL1N2S1 CHLORPROMAZINE5031 CYCLOHEXANE 484 0.95 C17H19CL1N2S1 CHLORPROMAZINE5032 CHCL3 482 68 1.09 1.62 N C17H19CL1N2S1 CHLORPROMAZINE5033 CHCL3 482 69 2.10 2.55 N C17H19CL1N2S1 CHLORPROMAZINE5034 N-HEPTANE 485 e14 1.86 C17H19CL1N2SI CHLORPROMAZINE5035 DODECANE 475 4.86 C17H19CL1N2S1 CHLORPROMAZINE5036 OCTANOL 47 5 46 1.51 1.51 C17H19CL1N2S1.HCL CHLORPROMAZINE HYDROCHLORIDE5037 CHCL3 486 46 1.22 1.73 N C17H19CL1N2S1.HCL CHLORPROMAZINE HYDROCHLORIDE5038 OCTANOL 475 46 1.23 1.23 C17H19CL1N2S1.HCL 1-CHLORPROMAZINE HYDROCHLORIDE5039 OCTANOL 475 46 1.79 1.79 C17H19CL1N2S1.HCL 3-CHLORPROMAZINE HYDROCHLORIDE5040 DODECANE 475 4.79 C17H19CL1N2S1 1-CHLORPROMAZINE5041 DODECANE 475 4.67 C17H19CL1N2S1 3-CHLORPROMAZINE5042 OCTANOL 186 0.76 0.76 C17H19N103 MORPHINE5043 OCTANOL 218 0.70 0.70 C17H19N103 MORPHINE5044 DIETHYL ETHER 3 17 -0.68 0.25 B C17H19N103 MORPHINE5045 I-BUTANOL 4 0.87 0.72 C17H19N103 MORPHINE5046 CHCL3 466 4.04 3.22 B C17H20N2 OESDIMETHYLIMIPRAMINE5047 HEXANE 466 2.38 C17H20N2 DESDIMETHYLIMIPRAMINE5048 DIETHYL ETHER 457 62 2.03 1.89 A C17H20N202 1,4-NAPHTHOQUINONE,2-CYCLOHEXYLMETHYLHYORAZI NO5049 DIETHYL ETHER 457 62 2.13 1.99 A C17H20N202 l,4-NAPHTHOQUINONE,2-W-CYCLOPENTYLETHYLHYORAZINO5050 N-HEPTANE 477 -1.70 C17H20N202 TROPIC ACID,N-ET-N-G-PICOLYLAMIDE5051 OCTANOL 127 2.28 2.28 C17H20N205S1 PENICILLIN,A-PHENOXYETHYL50 52 I-BUTANOL 130 0.46 0.14 C17H20N205SI PENICILLIN,A-PHENOXYETHYL5053 OCTANOL 127 1.22 1.22 C17H20N2C6S1 PENICILLIN,2,6-DIMETHOXYPHENYL50 54 OCTANOL 483 44 4.55 4.55 C17H20N2S1 PROMAZINE5055 CHCL3 482 68 0.59 1.16 N C17H20N2S1 PRCMAZINE5056 CHCL3 482 69 1.43 1.94 N C17H20N2SI PROMAZINE5057 N-HEPTANE 485 14 1. 71 C17H20N2S1 PROMAZINE5058 DODECANE 475 4.02 C17H20N2S1 PRCMAZINE5059 CYCLOHEXANE 484 1.50 C17H20N2S1 PROMETHAZINE5060 CHCL3 482 68 -1.22 -0.53 N C17H20N2SI PROMETHAZINE5061 CHCL3 482 69 1.76 2.25 N C17H20N2S1 PROMETHAZINE5062 DIETHYL ETHER 487 -3.80 C17H20N406 RIBOFLAVIN5063 N-BUTANOL 487 -0.17 -0.75 C17H20N406 RIBOFLAVIN5064 I-BUTANOL 487 -0.33 -0.97 C17H20N406 RIBOFLAVIN5065 PRIM. PENTANOLS 487 -0.77 -1.28 C17H20N406 RIBOFLAVIN5066 HEXANOL 487 -0.92 -1.25 CL7H20N406 RI BOFLAVIN5067 CYCLOHEXANOL 487 -0.27 -1.46 C17H20N406 RIBOFLAVIN5068 PARAFFINS 487 -4.70 C17H20N406 RIBOFLAVIN5069 DIETHYL ETHER 143 62 5.65 5.06 A C17H2003 2-HYDROXYNAPHTHOQUINONE,3-I-HEPTYL5070 DIETHYL ETHER 465 62 2.24 2.09 A C17H2004 2-HY0R0XYNAPHTH0QUIN0NE, 3-( 5-OH-5-METHYLHEXYU5071 OCTANOL 475 46 0.91 0.91 C17H21CL1N2S1 PROMAZINE HYDROCHLORIDE5072 CHCL3 486 46 0.73 1.25 N C17H21CL1N2SI PROMAZINE HYDROCHLORIDE5073 CHCL3 396 31 3.15 2.47 B C17H2LN1 BENZPHET AMINE5074 N-HEPTANE 396 31 1. 87 C17H21N1 BENZPHET AM INE5075 OCTANOL 276 3.30 3.30 C17H21N101 BENADRYL /PKA= 8.98/5076 OCTANOL 218 3.27 3.27 C17H21N1C1 DIPHENHYDRAMINE5077 OCTANOL 218 3.40 3.40 C17H21N101 DIPHENHYDRAMINE5078 n-heptane 477 1.26 C17H21N101 OI PHENHYDRAMINE5079 DIETHYL ETHER 3 17 2.14 2.73 B C17H21N104 COCAINE50 80 OILS 462 2.33 1.92 B C17H21N104 COCAINE5C81 I-BUTANOL 4 2.03 2.34 C17H21N104 COCAINE5082 N-HEPTANE 477 -2.36 C17H21N104 SCOPOLAMINE5083 DIETHYL ETHER 457 62 2. 86 2.63 A C17H22N202 1,4-NAPHTHOQUINONE,2-HEPTYLHYORAZINO5084 CYCLOHEXANE 304 4.00 C17H2205 DIETHYLMALONATE,3-PROPOXYBENZAL5085 CYCLOHEXANE 446 2.48 C17H23N101 N-CYCLOOCTYLCINNAMAMIDE50 86 CYCLOHEXANE 446 3.11 C17H23N101 N,N-OCTAMETHYLENECINNAMAMIDE5087 OCTANOL 218 1.79 i · 79 C17H23N103 ATROPINE5088 OCTANOL 218 1.83 1.83 C17H23N103 ATROPINE5089 DIETHYL ETHER 3 17 0.61 1.39 B C17H23N103 ATROPINE5090 I-BUTANOL 4 12 1.94 2.22 C17H23N103 ATROPINE5091 OI-I-PR. ETHER 488 -0.03 C17H23N103 ATROPINE5092 N-HEPTANE 477 -3.25 C17H23N103 ATROPINE5093 OLEYL ALCOHOL 142 2.20 2.74 C17H23N103 2-METHOXY-4-ALLYLPHENOXYACETYLPIPERIOINE5094 OCTANOL 276 2.85 2.85 C17H23N301 MEPYRAMINE / PKA * 8.85/5055 OLEYL ALCOHOL 489 27 2.15 2.70 C17H23N302 CINCHONINAM IDE,N-{2-DIETHYL-AMI NOETHYL)-2-METHOXY5096 N-HEPTANE 477 -2. 89 C17H24N202 ATUR8AN5057 CHCL3 490 17 0.33 0.05 B C17H25CL1N201.HBR 1-ÍM-CLBENZYL)-3-N-0IETCARBAMOYL)PI PERIDIN5098 CHCL3 490 17 0.40 0.11 B C17H25CL1N201.HBR l-IP-CL BENZYL 1-3-N-DIE TC ARBAMOYUP I PERI 01N5099 CYCLOHEXANE 446 3.21 C17H25N1C1 N-ÜCTYLCINNAMAMIDE5100 OLEYL ALCOHOL 142 2.97 3.51 C17H25N103 2-METH0XY-4-ALLYLPHEN0XYACETAMI0E,N-ME,N-BUTYL



5101 OLEYL ALCOHOL 142 2.75 3.29 C17H25N103 2-METHOXY-4-ALLYLPHENOXYPROPIONAMI DE ?N »N-DIETHYL5102 CHCL3 491 46 -1.62 C17H25N107S1 ATROPINE SULFATE5103 CHCL3 490 17 -0.12 -0.12 B C17H25N303.HBR 1-(M-N02BENZYL)-3-(N-DIETCARBAMOYL>PIPERIOINE5104 CHCL3 490 17 0.00 -0.23 B C17H25N303.HBR 1-(P-N02BENZYL)-3-(N-DIETCARBAMOYLIPIPERIDINE5105 N-HEPTANE 4X6 14 1.68 C17H26CL1N1G3 P-AMINOSALICYLIC ACID,10-CHL0R0DECYL ESTER5106 CHCL3 490 17 -0.02 -0.25 B C17H26N201.HBR 1-BENZYL-3-IN,N-DIETCARBAMOYL)PIPERIDINE-HBR5107 HIXEO SOLVil 433 2.23 C17H26N203 BARBITURIC ACID,l-N-HEPTYL-5,5-DIALLYL5108 CYCLOHEXANE 474 14 -0.77 C17H26N403S2 THIAMINE TETRAHYDROFURFURYL DISULFIDE5109 CHCL3 474 14 1.17 0.77 B C17H26N403S2 THIAMINE TETRAHYDROFURFURYL DISULFIDE5110 BENZENE 474 14 -2.52 C17H26N403S2 THIAMINE TETRAHYDROFURFURYL DISULFIDE5111 ETHYL ACETATE 474 14 0.07 0.06 C17H26N403S2 THIAMINE TETRAHYDROFURFURYL DISULFIDE5112 N-HEPTANE 370 14 2.08 C17H27N103 P-AMINOSALICYLIC ACID, DECYL ESTER5113 OLEYL ALCOHOL 473 4.27 4.84 C17H27N103 4-BUT0XYBENZ0IC AC ID,DIETHYLAMI NOETHYL ESTER5114 N-HEPTANE 370 14 1.24 C17H27N104 P-AMINOSALICYLIC ACID,10-HYDR0XY0ECYL ESTER5115 OLEYL ALCOHOL 473 3.52 4.09 C17H27N104 2,4-DIETHOXYBENZOIC AC 10,01ETHYLAMINOETHYL ESTER5116 OLEYL ALCOHOL 473 3.37 3.90 C17H27N104 3,4-DIETH0XYB6NZ0IC AC 10,01ETHYLAHINOETHYL ESTER5117 OLEYL ALCOHOL 460 3.29 3.82 C17H28N202 P-AMINOBENZOIC AC ID,TETRAME-B-(DIE TAM)-ETHYL ESTER5118 DIETHYL ETHER 378 44 1.10 1.90 B C17H28N203 N-M-BUTOXYPHENYLCARBAMIC ACID,DIETAMINOET.ESTER5119 DIETHYL ETHER 378 44 1.09 1.89 B C17H28N203 N-O-BUTOXYPHENYLCARBAMIC ACID,DIETAMINOET.ESTER5120 DIETHYL ETHER 378 44 1.07 2.00 B C17H28N203 N-P-BUTOXYPHENYLCARBAMIC AC ID,DIETAMINOET.ESTER5121 CHCL3 464 46 2.70 C17H29N1Q6S1 N-ME-3-METH0XYCARB0NYLPYRI0INIUM NONYLSULFATE5122 OCTANOL 65 46 -0.29 -0.29 C17H30BR1N1 BENZYLDIMETHYLOCTYLAHMONIUM BROMIDE5123 OCTANOL 65 46 0.44 0.44 C17H30BR1N1 OODECYLPYRIDINIUM BROMIDE5124 OCTANOL 34 1.28 1.28 C17H31N102 N-DODECANOYLCYCLOBUTAN ECARBOXAH IDE5125 BENZENE 478 -1.15 -0.25 B C17H34N201 PIPERIDINE,1-DECYL,3-(N-METHYLCARBAMYL)5126 OCTANOL 297 46 -0.22 -0.22 C17H38I INI TRIPENTYL-ETHYL-AMMONIUM IODIDE5127 CCL4 412 2.05 C18H12CU1N202 8-OUINCLINOLO!BIS 1-CU<II)5128 CHCL3 412 3.48 C18H12CU1N203 8-QUIN0LIN0L0(BIS)-CU( 11)5129 OCTANOL 141 1.73 1.73 C18H14N203 1,4-NAPHTH0QUIN0NE, 2-ACETAMID0-3-ANILI NO5130 CYCLOHEXANE 141 -0.71 C18H14N203 1,4-NAPHTHOQUINONE,2-ACETAMIDO,3-ANILI NO5131 DIETHYL ETHER 143 62 4.04 3.68 A C18H1403 2-HYDROXYNAPHTHOQUINONE,3-!W-PHENYLETHYL15132 CHCL3 96 -0.42 C18H15BR103S1 TRIPHENYLSULFONIUM BROMATE5133 CHCL3 96 -0.25 C18H15BR1S1 TRIPHENYLSULFONIUM BROMIDE5134 CHCL3 96 -0.63 C18H15CL1S1 TRIPHENYLSULFONIUM CHLORIDE5135 CHCL3 96 -2.52 C18H15I103S1 TRIPHENYLSULFONIUM IODATE5136 CHCL3 96 1.12 C18H1511S1 TRIPHENYLSULFONIUM IODIDE5137 CHCL3 96 -1.00 C18H15N102S1 TRIPHENYLSULFONIUM NITRITE5138 CHCL3 96 -0.29 C18H15N103SI TRIPHENYLSULFONIUM NITRATE5139 OCTANOL 56 2.87 2.87 C18H1501P1 PHOSPHINE OXIDE,TRIPHENYL5140 CHCL3 96 32 1.01 C18H17CR104S1 TRIPHENYLSULFONIUM CHROMATE5K1 CHCL3 96 33 -0.15 C18H17CR104S1 TRIPHENYLSULFONIUM CHROMATE5142 CHCL3 96 -1.00 C18H1704P1Sl TRIPHENYLSULFONIUM PHOSPHATE5143 OCTANOL 56 -0.89 -0.89 CI8H18N2C7S1 CEPHALOSPGRANIC AC 10,7(O-MANDELAMIDO)5144 HEXANE 456 0.36 C18H19CL106 7-CL-2 *-ET0-4,6-0IME0-6'-MEGRlS-2»-EN-3,4'-DI ONE5145 HEXANE 456 0.57 C18H19CL106 7-CL-4*-ET0-4,6-DIME0-6*-MEGRIS-3*-EN-3,2«-DI0NE5146 OCTANOL 483 44 5.19 5.19 C18H19F3N2S1 TRIFLUPROMAZINE5147 CHCL3 482 68 1.30 1.82 N C18H19F3N2S1 TRIFLUPROMAZINE5148 CHCL3 482 69 1.76 2.25 N C18H19F3N2S1 TRIFLUPROMAZINE5149 N-HEPTANE 485 14 1.15 C18H19F3N2S1 TRIFLUPROMAZINE5150 DOCECANE 475 5.14 C18H19F3N2S1 TRIFLUPROMAZINE5151 MIXED SOLVil 433 0.30 C18H19N304 BARBITURIC AC 10, 1-(N-PHENYLCARBAMYLME)-5,5-01ALLYL5152 OCTANOL 475 46 1.78 1.78 C18H20CL1F3N2S1 TRIFLUPROMAZINE HYDROCHLORIDE5153 CHCL3 486 46 1.46 1.92 N C18H20CL1F3N2S1 TRIFLUPROMAZINE HYDROCHLORIDE5154 MIXED SOLVil 433 2.36 C18H20N203 BARBITURIC ACID,l-B-PHENYLETHYL-5,5-DIALLYL5155 N-HEPTANE 416 14 1.74 C18H20N206 BIS(P-AMINOSAL ICYLIC ACID) BUTYL ESTER5156 CHCL3 482 66 0.88 1.43 N C18H20N2S1 METHOILAZINE5157 CHCL3 482 69 1.92 2.40 N C18H20N2S1 METHDILAZINE5158 CHCL3 482 68 1.14 1.67 N C18H20N2S1 PYRATHIAZINE5159 CHCL3 4 82 69 1.88 2.36 N C18H20N2S1 PYRATH1AZINE5160 OCTANOL 218 5.07 5.C7 C18H2002 4,4·-STILBENEDIOL,A,A'-01 ETHYL5161 DIETHYL ETHER 143 62 5.64 5.06 A C18H2003 2-HYDROXYNAPHTHOQUINONE,3-(W-CYCLOHEXYLETHYL)5162 OCTANOL 276 4. 36 4.36 C18H2003S1 2-0H-3-CARBOXY-5-ME-BENZTHIO-2'-I-PROPYLPHENYLETHER516 3 OCTANOL 276 4.91 4.91 C18H2004 2-OH-3-CARBOXY-5-ME-BENZYL-2'-I-PROPYLPHENYLETHER5164 DIETHYL ETHER 465 62 3.40 3.10 A C18H2005 2-HYDROXYNAPHTHOQUINONE,3-< 2-ME-5-CARBOMETHOXYPENT)5165 DIETHYL ETHER 143 62 3.82 3.47 A C18H2005 2-HYOROXYNAPHTHOQUINON E,3-!W-ME-W-CARBOMETHOXY PENT)5166 DODECANE 475 5.07 C18H21CL1N2S1 BUTYL "CHLORPROMAZINE"5167 DIETHYL ETHER 492 17 0.19 1.01 B C18H21N103 CODEINE5168 DIETHYL ETHER 3 17 -0.10 0.78 B C18H21N103 CODE INE5169 DIETHYL ETHER 359 0.03 0.88 B C18H21N103 CODE INE5170 CHCL3 493 1.94 1.42 B C18H21N1Ü3 CODEINE5171 CHCL3 3 59 2.17 1.63 B C18H21N103 CODEINE5172 I-BUTANOL 4 1.21 1.19 C18H21N103 CODEINE5173 CCL4 492 -0.62 C18H21N103 CODEINE5174 CLCH2CH2CL 492 -1.32 C18H21N103 CODEINE5175 ETHYL OLEATE 494 1.29 C18H21N103 OICODIDE /OIHYDROCODIENONE/5176 ETHYL OLEATE 494 1.37 CÍ8H21N104 EUCODAL /OXYCODONE/5177 CYCLOHEXANE 495 0.78 C18H21N3 BENZIMIDAZOLE,1-DIMETHYLAM INOETHYL,2-BENZYL5178 OCTANOL 56 -0.15 -0.15 C18H22CLIN2S1 N-METHYLCHLORPROMAZINE CHLORIDE5179 OCTANOL 483 44 4.28 4.28 C18H22N2 DES I PRAMINE5180 DIETHYL ETHER 466 2.88 2.65 A C18H22N2 OE SI PR AMINE5181 CHCL3 466 3.82 3.05 B C18H22N2 OES I PRAMINE5182 HEXANE 466 2.27 C18H22N2 OES I PRAMINE5183 CHCL3 466 2.43 1.84 B C18H22N201 10-HY0R0XY0ESIMIPRAMINE5164 DIETHYL ETHER 466 2.00 1.87 A C18H22N201 2-HYDROXYÜESIPRAMINE5185 CHCL3 466 1.99 1.48 8 C18H22N201 2-HYDR0XY0ESIPRAMINE5186 HEXANE 466 0.72 C18H22N201 2-HY0R0XYDESIPRAMINE5167 OCTANOL 483 44 4.90 4.90 C18H22N201S1 METHOPROMAZINE5188 N-HEPTANE 485 14 1.51 C18H22N20LS1 METHOPROMAZINE5189 CHCL3 482 68 0.71 1.27 N C18H22N201S1 METHOXYPROMAZINE5190 CHCL3 482 69 1.38 1.90 N C18H22N201S1 METHOXYPROMAZINE5191 OCTANOL 56 3.50 3.50 C18H22N202S2 PHENOT HIAZINE,2-MESULFONYL-10-(3-DIMEAMINOPROPYL>5192 OCTANOL 127 2.65 2.65 C18H22N205S1 PENICILLIN,l-PHENOXYPROPYL/PROPICILLIN/5193 OCTANOL 127 2.76 2.76 C18H22N205S1 PENICILLIN,2-PHEN0XY-2-PR0PYL5194 I-BUTANOL 130 12 0.66 0.42 C18H22N205SI PENICILLIN,1-PHENOXYPROPYL/PROPICILLIN/5195 CHCL3 482 68 1.06 1.60 N C18H22N2S1 TRIMEPRAZINE5156 CHCL3 482 68 1.14 1.67 N C18H22N2S2 THIOMETHYLPROMAZINE5197 CHCL3 482 69 1.88 2.36 N CL8H22N2S2 TH IOMETHYLPROMAZINE5198 CYCLOHEXANE 141 3.45 C18H2202S2 1,4-NAPHTHOQUINONE,2,3-D I BUTYLTH105199 DIETHYL ETHER 496 -0. 18 -0.04 A C18H2204 6-0X0ESTRI0L5200 ETHYL ACETATE 496 0.75 0.75 C18H2204 6-0X0ESTRI0L



5201 CHCL3 486 46 0.97 1.46 N C18H23CL1N201S15202 N-HEPTANE 477 1.49 C18H23N1015203 CYCLOHEXANE 141 3.44 C18H23N102S15204 OLEYL ALCOHOL 142 2.57 3.14 C18H23N1035205 DIETHYL ETHER 496 0.89 C. 90 A C18H24035206 ETHYL ACETATE 496 1.38 1.43 C18H24035207 DIETHYL ETHER 496 -0.92 -0.69 A C18H24045208 ETHYL ACETATE 496 -0.05 -0.09 C18H24045209 CYCLOHEXANE 304 3.62 C18H24055210 CHCL3 497 3.67 2.91 B C18H25N1C15211 OLEYL ALCOHOL 489 27 2.56 3.10 C18H25N3025212 CHCL3 497 46 2.55 C18H268R1N1015213 CHCL3 497 46 1.77 C18H26CL1N1015214 CHCL3 497 46 3.11 C18H26I1N1015215 N-HEPTANE 498 -0.07 C18H26025216 CYCLOHEXANE 446 26 3.17 C18H27N1015217 N-HEPTANE 477 2.33 C18H27N1025218 OLEYL ALCOHOL 142 3.07 3.61 C18H27N1035219 OLEYL ALCOHOL 142 1.42 1.97 C18H27N1045220 OLEYL ALCOHCL 142 1.26 1.81 C18H27N1055221 CHCL3 490 17 0. 75 0.41 B C18H28N201.HBR5222 CHCL3 490 17 0.51 0.20 B C18H28N201.HBR5223 CHCL3 490 17 0.33 0.05 8 C18H28N202·HBR5224 CHCL3 490 17 0.30 0.03 B C18H28N202·HBR5225 I-OCTANOL 353 -0.35 CL8H29K1C3SI5226 I-OCTANOL 353 -0.45 C18H29NA103S15227 OCTANE 57 3.74 C18H30Q35228 CHCL3 464 46 2.97 C18H31N106S15229 CHCL3 464 46 3.06 C18H31N106S15230 N-HEPTANE 479 31 5. 08 C18H32025231 N-HEPTANE 479 31 5.36 C18H34025232 BENZENE 478 -0.42 0.26 8 C18H36N2015233 BENZENE 478 -0.70 0.06 B C18H36N2015234 N-HEPTANE 479 31 5.43 C18H36025235 CHCL3 96 0.00 C19H15N1S25236 PARAFFINS 499 1,98 C19H16N25237 PARAFFINS 499 2.16 C19H16N25238 DIETHYL ETHER 143 62 4.43 4.00 A C19H16035239 I-6UTAN0L 130 1.06 0.98 C19H17CL2N305S15240 I -BUT ANOL 130 0.75 0.55 C19H18CL1N305S1524 l I -BUTANOL 130 0.59 0.32 C19H19N3Q5S L

5242 OCTANOL 56 3.28 3.28 C19H20N2035243 DIETHYL ETHER 143 62 5.45 4.90 A C19H20035244 HEXANE 456 0.99 C19H21CL1065245 HEXANE 456 1.38 C19H21CL1065246 HEXANE 456 0.98 C19H21CL1065247 CHCL3 482 68 1.51 2.02 N C19H21F3N2Sl5248 CHCL3 482 69 2.02 2.49 N C19H21F3N2S15249 I-BUTANOL 4 2.02 2.34 C19H21N1035250 DIETHYL ETHER 3 17 1.21 1.91 B C19H21N1035251 OCTANOL 483 44 3.96 3.96 C19H21N1S15252 CHCL3 482 68 0.64 1.21 N C19H21N3S15253 CHCL3 482 69 1.11 1.64 N C19H21N3S15254 OCTANOL 276 3.92 3.92 C19H22N25255 CHCL3 482 68 0. 59 1.16 N C19H22N201S15256 CHCL3 482 69 2.29 2.74 N C19H22N201S15257 N-HEPTANE 485 14 0.88 C19H22N2C1S15258 N-HEPTANE 416 14 1.95 C19H22N2065259 CHCL3 482 68 0.85 1.40 N C19H22N2S15260 CHCL3 482 69 1.60 2.10 N C19H22N2S15261 CHCL3 500 14 1.57 C19H22N403S15262 CHCL3 500 14 0.45 C19H22N403S25263 DIETHYL ETHER 143 62 5.93 5.31 A C19H22035264 DIETHYL ETHER 465 62 3.92 3.56 A C19H22045265 DIETHYL ETHER 465 62 3.20 2.93 A C19H22055266 01 ETHYL ETHER 465 62 4. 10 3.72 A C19H22055267 OCTANOL 483 44 3.88 3.88 C19H23CL1N25268 DIETHYL ETHER 501 17 -0.88 0.07 B C19H23N3025269 DIETHYL ETHER 501 17 0.41 1.21 B C19H23N3025270 CHCL3 500 14 -2.40 C19H23N406P1S15271 50SETHER4501DMF 125 0.23 1.37 C19H24CL1N1015272 OCTANOL 483 44 4.62 4.62 C19H24N25273 DIETHYL ETHER 466 2.75 2.54 A C19H24N25274 CHCL3 466 3.30 2.60 B C19H24N25275 HEXANE 466 2.82 C19H24N25276 CHCL3 466 1.69 1.22 B C19H24N2015277 DIETHYL ETHER 466 1.33 1.30 A C19H24N2Q15278 CHCL3 466 2.17 1.63 B C19H24N2015279 HEXANE 466 0.13 C19H24N2015280 DIETHYL ETHER 466 -1.12 -0.86 A C19H24N2015281 CHCL3 466 1.54 1.10 6 C19H24N2015282 HEXANE 466 -0.95 C19H24N2015283 CHCL3 482 68 1.02 1.57 N C19H24N201S15284 CHCL3 482 69 1.93 2.41 N C19H24N201S15285 DIETHYL ETHER 378 44 0.99 1.80 8 C19H24N2025286 DIETHYL ETHER 457 62 3.08 2.82 A C19H24N2025287 CHCL3 482 68 1.29 1.81 N C19H24N2S25288 CHCL3 482 69 1.66 2.15 N C19H24N2S25289 CYCLOHEXANE 474 14 0.63 C19H24N402S25290 CHCL3 474 14 1.42 1.00 B C19H24N402S25291 BENZENE 474 14 -1.52 C19H24N402S25292 ETHYL ACETATE 474 14 1.68 1.77 C19H24N4G2S25293 N-HEPTANE 498 0.34 C19H24025294 N-HEPTANE 498 0.89 C19H24025295 DIETHYL ETHER 143 62 6.70 5.98 A C19H24035296 DIETHYL ETHER 465 62 3.38 3.09 A C19H24045297 CHCL3 486 46 1.04 1.54 N C19H25CL1N201S15298 CYCLOHEXANE 446 3.50 C19H25N1015299 OCTANOL 235 3.83 3.83 C19H25N1015300 N-HEPTANE 421 44 3.64 C19H25N101

NAME

METHOXYPROMAZINE HYDROCHLORIDEORPHENAORINEL,4-NAPHTHQQUINONE,2-BUTYLAMINO,3-BUTYLTHI02-METH0XY-4-ALLYLPHEN0XYACETAMIDE,N,N-DIALLYLESTRIOLESTRIOL6-A-HYÜROXYESTRIOL6- A-HYDR0XYESTRI0LDIETHYLMALONATE,3-BUTOXYBENZALDEXTROMETHORPHANCINCHONINAMIOE,N-(2-DIETHYL-AM I NOETHYL)-2-ETHOXYDEXTROMETHORPHAN HYUROBROMIDEDEXTROMETHORPHAN HYDROCHLORIDEDEXTROMETHORPHAN HYOROIOOIOETESTOSTERONE,19-N0R/NANDROLONE/N-NONYLCINNAMAMIDECARAMIPHEN2-METH0XY-4-ALLYLPHEN0XYACETAMIDE,N,N-DIPRCPYL2-METHOXY-4-ALLYLPHENOXYETHOXYACETAM IDE, , -DIETHYLB-(2-M E0-4-ALLYLPHENOXY)-ETHANOLOXYACETAMIDE,N,N-DIETl-IM-MEBENZYL >-3-IN-DIETCAR8AM0YL)PIPERIDINEl-(P-MEBENZYL)-3-<N-0IETCARtiAM0YUPIPERI0INEL-ÍM-MEOBENZYL)-3-IN-DIETCARBAMOYL)PI PERIDINE1- (P-MEOBENZYL)-3-(N-01ETCARBAMOYUPI PERIDINEPOTASSIUM DODECYL BENZENESULFONATESODIUM DODECYL BENZENE SULFONATEP-T-OCTYLPHENOXYMONOETHOXYETHANOL/OPE-1ZN-ME-3-ETH0XYCARB0NYLPYRIDINIUM NONYLSULFATEN-ME-3-METH0XYCARB0NYLPYRIDINIUM OECYLSULFATELINOLEIC ACIDOLEIC ACIDPIPERIDINE,1-OECYL,3-(N-ETHYLCARBAMYL)

• PIPERIDINE,1-OECYL,3-IN,N-OIMETHYLCARBAMYL1OCTAOECANOIC ACID/STEARIC ACID/TR I PHENYL SUL FON IUM THIOCYANTEN-PHENYL-P-PHENYLBENZAMIDINEN-PHENYL-P-PHENYLBENZAMIOINE2- HYDR0XYNAPHTH0QUINON E,3-í W-PHENYLPROPYL)DI CLGXACILL INCLOXACILLINOXACILLINOXYPHENBUTAZONE2-HYDROXYNAPHTHOQUINONE,3-< W-CYCLOHEXEN-3YL-PROPYL)7- CL-4,6-DIME0-6'-ME-2*-PR0P0XYGRIS-2*-EN-3,4'-Dl0NE7-CL-4,6-DIMEO-6 *-ME-4 *-PROPOXYGRIS-3'-EN-3,21DIONE7-CL-6,2,-DIET0-4-ME0-6*-MEGRIS-2*-EN-3,4*-DI0NERHODIA#7746/TRIFLU0TRIMEPRAZINEZRH0DIA#7746/TRIFLU0TRIMEPRAZINEZTHEBAINETHEBAINE (PARAMORPHINEIOOSULEPINECYAMEPROMAZINECY AM EPRGMAZINETR IPROLI DINE ZPKA = 9.50/ACEPROMAZINEACEPROMAZINEACEPROMAZINEBIS(P-AMINOSALICYLIC ACID) AMYL ESTERMEPAZINEMEPAZINETHIAMINE,S-BENZOYLTHIAMINE,O-BENZOYL2-HYDROXYNAPHTHOQUINONE,3-(W-CYCLOHEXYLPROPYL)2-HYDROXYNAPHTHOQUINON E* 3-< 2-ME THYLOC TYL-7-0NE)2-HYDROXYNAPHTHOQUINONE,3-(8-CARBOXYOCTYL)2-HYDROXYNAPHTHOQUINONE,3-(2-ME-6-CARB0METH0XYHEX)CHLORI I PRAMINEERGOMETRINE/ERGONI VINE/ERGQMET RININETHIAMINE MONOPHOSPHATE,S-BENZOYL21A-ME-A-P-CLPHENYLBENZYL-OXYl-N,N-0IMEPROPYLAMINEIMIPRAMINEIMIPRAMINEIMIPRAMINEIMIPRAMINE10-HYDROXYIMIPRAMINE2-HYDROXYIM1 PRAMINE2-HYDROXYIMIPRAMINE2-HYDRQXYIMIPRAMINEIMIPRAMINE-N-OXIOEIMIPRAMINE-N-OXIOEIMIPRAMINE-N-OXIDEMETHOTRIMEPRAZINEMETHOTRIMEPRAZINEN,N-DIPHENYLCARBAMIC AC ,DIETAMINOETHYL ESTER1.4- NAPHTHOQUINONE,2-W-CYCLOHEXYLPROPYLHYORAZINOMETHIOMEPRAZINEMETHIOMEPRAZINETHIAMINE BENZYL DISULFIDETHIAMINE BENZYL DISULFIDETHIAMINE BENZYL DISULFIDETHIAMINE BENZYL DISULFIDE1.4- ANDROSTADIENE-3,17-DIONE4,6-AN0R0ST A0IENE-3»17-DIQNE2-HYDROXYNAPHTHOQUINONE,3-NONYL2-HYDROXYNAPHTHOQUINONE,3-(7-OH-7-ME THYLOC TYL)METHOTRIMEPRAZINE HYORQCHLORIDEN,N-OICYCLOPENTYLCINNAMAMIDEPROPOXYPHENE CARBINOLPROPOXYPHENE CARBINOL

608

NO.

830153025303530453C5530653C753 85 3C953 in5311531253 1353145315531653 1.75318531953205321532253235324532553 26532753285329533053 2153 22533353345335533653375338533953405341534?5343534453455346534753485349535053=1= 3 = 2535 3

535453555356535753585359536 536153625363536453655366536753685369537053715 37253735374537553765377537853795 3 805381538?5 3 6.35384538553865387538853895 390539153925393539453955 39653975 33853995400


SOLVENT R EH HOOT LOOP LOGP EMPIRICALNOTE SOLV OCT FORMULA

CHCL 3 482 68 -1. 15 -0.47 N C19H25N3S1CHCL 3 482 69 1.95 2.43 N C19H25N3S1DIETHYL ETHER 457 62 3.93 3.57 A C19H26N2C2N-HFPTANE 4)8 n. 9 7 C19H2602CHCL 3 491 46 -2.00 C19H27HR1N103TL EYL ALCOHOL 489 27 3.24 3.77 C19H27N3C2CHCL 3 464 46 2.93 C19H283R1N104S1CHCL 3 464 46 2.86 C19H28CL1N104S1CHCL 3 464 46 3.29 C19H28I1N104S1N-HFPTANE 493 0.49 C19H2802OCTANOL 261 3.32 3.3? C19H2802OCTANOL 65 3. 31 3.31 C19H28020 I ETHYL ETHER 5(2 1.94 3.20 S C19H2802N-HEPTANE 498 0.32 C19H2802N-HFPTANF 477 2.51 C19H29N1C1N-HEPTANE 477 1. 75 C19H29N1C1N-HEPTANE 498 -0.95 C19H29N1C2CHCL 3 503 46 2.77 C19H29N1C4S1CHCL 3 464 46 2.79 C19H29N104S1CHCL3 4 64 46 3. 13 C19H29N1C5S1CHCL 3 50 3 46 3.00 C19H30N204S1OLFYL ALCOHOL 473 4.28 4.85 C19H31M04OLFYL ALCOHOL 473 3.78 4.35 C19H31NL05CHCL 3 464 46 3.27 C19H33N106S1CHCL 3 464 46 3.36 C19H33N106SIOCTANOL 65 46 -0.08 -0.08 C19H34BR1N1OCTANOL 65 46 1.32 1. 32 C19H34BR1N1N-HFPTANE 443 3.30 C20H13N1SIN-HFPTANE 443 5.26 C2CHL3NIS1CHCl .3 412 4.45 C20H16CU1N202CHCL 3 412 4.56 C2CH16CUIN2G2CCL4 412 3.29 C20H16CU1N202CCL4 412 3.50 C2CH16CU1N202OCTANOL 227 1.74 1.74 C20H16N2C4DIETHYL ETHER 465 62 2.90 2.67 A C20H1604CYCLOHEXANE 141 4.40 C20H19N102S1OCTANOL 227 3.67 3.67 C20H19NL03I- RUT ANOL 4 -1.15 -2.12 C20H19N1C5OCTANOL 504 40 1.16 l .16 C20H19N108OCTANOL 227 61 -1.85 -1.85 = C2CH22N8C5CHCL 3 482 68 2.17 2.63 N C-2CH23CL1N2S1HEXANE 456 1.27 C20H23CL106HEXANE 4 56 1.72 C20H23CL106OCTANOL 483 44 4.92 4.92 = C20H23N1cyclohexane 141 4.22 C20H23N1Q4OILS 505 23 3.40 C20H24CL1N3QLCHCL 3 482 68 -C.79 -0.C5 N C2CH24CL1N3S1CHCL 3 486 1.86 2.28 N C20H24CL2N2S1CHCL 3 482 68 1.44 1.95 N C20H24N2G1S1OCTANOL 186 1.73 1.73 C2CH24N202OCTANOL 218 1.8 3 1 .83 C20H24N2C2DIETHYL ETHER 3 17 1.64 1.65 A C2CH24N202BENZENE 405 31 1.20 1.36 6 C20H24N2C2OI-I-PR. ETHER 488 -1.69 C20H24N2C2N-HFPTANE 416 14 1.98 C2nn24N2C6CHCL 3 482 68 1.67 2.17 N C20H24N2S1CYCLOHEXANE 495 1.86 C20H24N402CYCLOHEXANE 495 2.06 C20H24N402DIETHYL ETHER 143 62 4.97 4.49 A C20H2403DIETHYL ETHER 1 43 62 6. 79 5.98 A C2CH2403OIFTHYL ETHFP 4 05 62 4.27 3.87 A C20H2404CHCL 3 486 46 -C.40 0.23 N C20H25CL2N3S1OILS 50 5 23 2.61 C 20H25N3C HCL 3 482 68 -1.22 -0.53 N C2CH25N3S1OIFTHYL ETHFR 143 62 7.28 6.5 0 A C20H2603DIETHYL FTHFR 143 6? 7. 13 6.36 A C2CH2603DIETHYL ETHER 143 62 2.67 2.46 A C20H2605N-HEPTANE 477 -3.49 C20H28N2C3CHCL 3 491 46 -1.32 C2CH29RR1N103OLFYL ALCOHOL 142 1.45 2. CO C2CH29N1U2OL EYL. ALCOHOL 142 1.80 2.35 C20H29N102OCTANOL 2 18 4.40 4.40 C20H29N302OCTANOL 216 34 4.18 4.18 C20H29N3C2OILS 462 3. 50 3.40 8 C20H29N302OL. EYL ALCOHOL 489 27 3.70 4.23 C20H29N302OCTANOL 216 79 2.18 2.18 C20H29N302.C2H402OCTANOL 216 56 1.97 1. 97 C20H29N302.C8H604CHCL 3 464 46 3.48 C2CH30BR1N1C4S1CHCL3 464 46 3.30 C20H30CL1N104S1CHCL 3 464 46 3.79 C20H30I1N104$ 1

N-HEPTANE 498 n, 72 C2CH3002N-HFPTANE 477 3.02 C2nH3lN101OL EYL ALCOHOL 142 2.09 · 2.64 C20H31N103CHCL 3 464 46 2.9 3 C20H31N104SICHCL3 464 46 3.05 C20H31N104S1C HCL 3 464 46 3. 13 C2 0 H31N104 S iCHCL 3 5 0 3 46 3.39 C2C H31N104S1C HCL 3 503 46 3.29 C2C H31N104S lCHCL 3 464 46 3.24 C2CH31NIC4S1OCTANOL 50 3 46 3.95 3.95 C2( H31N1C4S1C HCL 3 464 46 3.n2 C?rH31N105S1CHCL 3 464 46 3.56 C2CH31N105S1CHCL3 464 46 3. H 2 H31N1C5SICHCL 3 503 46 3.43 C2CH32N2C4S1SFC-BUTANOL 84 19 -1.51 -2.6? C20H32N6012S2N-8LTAN0L 1 59 .32 -r . in C?rH32N8OCTANOL 438 2.7 3 2 . 73 C?nH32 06TCTANE 57 3.14 C2CH3403CHCL ’ 4 64 4 6 3.19 C2CM35N106SICHCL n 4o4 46 3. 60 C 20 H3 5 N 1 C6 .S 1

NAME

AMINOPRQMAZINEAM INOPRGMAZINE1, 4-NAPHTH0QUI NONE » 2-N ON YL HYQRAZI NO4-ANDR0STENE-3,17-DIONEATRÜPINE-ETHYLBROMIDECINC HON I NAM DE » N-(2-DI ETHYL-AM I NOE THYL)-2-PROPOXYN-METHYL-6-BROMOQUINOLINIUM NONYLSULFATEN-METHYL-6-CHL0RÜQUINOLINIUM NONYLSULFATEN-METHYL-2-10OOQUINOLINIUM NONYLSULFATEEPITESTOSTERONETESTOSTERONETESTOSTERONETESTOSTERONETESTOST ERONECYCRIMINEPRÜCYCLIOINETESTOSTERONE OXIMEN-METHYL-I-QUINOLINIUM NONYLSULFATEN-METHYLQUINOLINIUM NONYLSULFATEN-ME-8-0H-QUINQLINIUM NONYLSULFATE1- METHYL-3-AM IÑOQUINOLINIUM NONYLSULFATE3- ET0-4-BUT0XYBENZ0IC AC 10,0 IETHYLAM I NOETHYL ESTER3» 4,5-TRIETHOXYBENZQIC AC 10,0 IETHYLAMI NOETHYL ESTERN-ME-3-ETH0XYCARB0NYLPYRIOINIUM DECYLSULFATEN-MC-3-METH0XYCARB0NYLPYRIOINIUM UNOECYLSULFATEBENZYL 01 METHYL DECYLAMMONIUM BROMIDETETRAOECYLPYRIDINIUM BROMIDEPHENOTHI ,3,4,6,7-DIBENZO ,l,2,8,9-DIBENZO8-QUINOLI NOLO(2-METHYL)(6I$)-CU(II)8-QUINCLINOLO(4-METHYL I(61S)-CU( 11 )

8-QUINOLI NOLO,4-METHYL < BIS)-CU( I I)8-QUINOLINOLO,2-METHYL(BIS)-CU(II)CAMPTOTHECIN (NCS 946002- HYDROXYNAPHTHOQUINON E,3-(3-P-TOLYLPROPYL-3-0NE)1.4- NAPHTHOQUINONE,2-ANILING,3-BUTYLTHI 0ACRONYCINE (NCS 403169KPKA IN 40? MEOH= 3.40)BERBER INE4- DEDIMETHYL AMINOTETRACYCLINEMETHOTREXATE IPKA IN 30? MEOH = 4.70)SAND0Z#65242* -BUT0XY-7-CL-4,6-DIME0-6'-MEGRIS-2'-EN-3,4'-OIONE4'-BUT0XY-7-CL-4,6-DlME0-6'-MEGRIS-3‘-EN-3,2*01 ONEAMITRIPTYLINEA-CARBETHOXY-B-ANILINO-B-PHENYLPROPIONIC ACIO,ET.EST.ACRIDINE,2-CL-7-ME0-5(2-0I I NO-2-ETAMING)PROCHLORPERAZINE2-CL-10-(2(2-N-MEPI PER IDYL ) ETHYL)PHENOTHI ZINE HCLPROPIOMAZINEQUININEQUININEQU IN INEQU IN INEQU IN INERI S( P - AM IN'.) SAL ICYL IC ACID) HEXYL ESTERSANDOZtf6457BENZIMICAZOLF, 1-DIETHYLAMINOETHYL,5-NITRO,2-BENZYLBENZIMIDAZOL E,1-DIETHYLAM I NOETHYL,6-NITR0,2-BFNZYL2-HYDROXYNAPHTHOQUINONE 3-(W-CARBOMETHOXYOCTYL)E-HYDROXYNAPHTHOQUINONE,3-(W-CYCLOHEXYLBUTYL)2-HYDROXYNAPHTHOQUINONE,3-(DECYL-7-ONE)PROCHLORPERAZINE HYDROCHLORIDEACRIDINE,5-(DIETHYLAM I NO PROPYL4MINO)PERAZINEZ-HYDROXYNAPHTHOQUINONE,3-OECYL2-HYDROXYNAPHTHOQUINON E,3-I-DECYL2-HYDROXYNAPHTHOQUINONE,3-(9,10-DI HYDROXYDECYL)OXYPHENCYLAMINEATROPINE-N-PROPYLBROMIDE2-METH0XY-4-ALLYLPHEN0XYACETAMlDE,N-ALLYL-N-MEBUTYL2-METHOXY-4-ALLYLPHENOXYACETAMIDE,N,N-DI BUTYLDIBUCAINE/PERCAINEZDIBUCAINE/PERCAINEZDIBUCAINE/PERCAINEZ01BUCAINE/PERCAINEZDIBUCAINE ACETATEDI8UCAINE PHTHALATEN-METHYL-6-BR0M0QU INOLIN IUM DECYLSULFATEN-METHYL-6-CHL0R0QUIN0LINIUM DECYLSULFATEN-METHYL-2-IODOOUIN UINIUM DECYLSULFATETESTOSTERONE,17-A-METHYLTR IHEXYLPHENFOYL2-METH0XY-4-ALLYLPHEN0XYACETAMIDE,N,N-DI-I-BUTYL1,2-DIM ETHYLQU INOLINIUM NONYLSULFATE1.4- DIMETHYLQUIN0LINIUM NONYLSULFATE1.6- DIMETHYLQUINOLINIUM NONYLSULFATEl,8-DIMETHYLQUINOLINIUM NONYLSULFATEN-METHYL-I-QUINOLINIUM DECYLSULFATEN-METHYLQUINOL INIUM DECYLSULFATE1.2.6- TKIMETHYLQUINOLINIUM OCTYLSULFATEN-ME-6-METH0XYQUIN0LINIUM NONYLSULFATEN-ME-8-ÜH-QUIN0LINIUM DECYLSULFATEN-ME-8-METHOXYQUINOLINIUM NONYLSULFATE1-METHYL-3-AMINOQUINOLINIUM DECYLSULFATEGLUTATHIONE DISULPHIDE4-AN0R0STENF-3,17- IONE-19-DEMETHYLGLUCOPYRANOS IDE,3, 5-DI(T-BUTYL)PHENYL (BE )P-T-OCTYLPHENÜXYO!ETHOXYETHANDLZOPE-2/N-ME-3-BUT0XYCABB0NYLP YRIDINIUM NONYLSULFATEN-ME-3-FrHQXYCARBnNYLPYRID INIUM UNDECYLSULFATE


NO. SOLVENT REF FOOT LOUP LOOP EMPIRICALNOTE SOLV OCT FORMULA

54C1 CHCL 3 464 46 9.72 C2CH35N106S1540? BENZENE 478 -C. 31 C. 33 B C20H33N2C15403 BENZFNF 478 -C. 72 0. 05 R C20H39N2C25404 BENZENE 478 -C. 77 n.ci B C20H40N20154C5 BENZENE 478 8 C. 20 C. 6 9 9 C2CH40N2C15406 CHCL 3 455 8.60 C21H18N4S154C7 DIFTHYL ETHER 4 6 5 62 3.90 3. 54 A C21H13045408 PARAFFINS 499 2.76 C21H2GN2Q154C9 PARAFFINS 499 2.15 C21H20N2C154 10 PARAFFINS 499 2.98 CP1H20N2025411 OCTANOL 2 7b 5.06 5.06 C21H2003S15412 OCTANOL 504 40 -0.60 -C.60 C21H21CL1N2085413 I-PUTANOL 130 12 -C. 66 -1.43 C21H21CLIN2085414 OCTANOL 2 18 1.93 1.93 = C21H22N2025415 DIFTHYL ETHER 3 17 C. 34 1.16 B C21H22N2C25416 CHCL? 50b 1.78 1.28 C21H22N2C25417 DI-I-PR. ETHFR 488 -C.21 C21H22N2C25418 OCTANOL 504 40 -0.08 -0.08 = C21H22N2C75419 CHCL 3 482 68 2.20 2.6b N C21H23F3N2S15420 CHCL 3 482 69 3.18 3.58 N C21H23F3N2S15421 OCTANOL 218 1.03 1.03 = C21H23N1025422 ETHYL OLEATE 494 1.07 C21H23N1C554 23 CHCL? 482 68 0.52 1.09 N C21H23N3LUS15424 CHCL 3 482 69 3.49 3.86 N C21H23N301S15425 CHCL3 402 68 -0.43 0.20 N C21H24F3N3S15426 DODECANE 475 4.11 C21H24F3N3S15427 OCTANOL 469 1.84 1.84 C21H24N2045428 OCTANOL 475 46 1.69 1.69 C21H25CL1F3N3S15429 CHCL3 486 46 -0.15 C · 4 5 N C21H25CL1F3N3S154 30 N-HEPTAN E 477 0.38 C21H25N1015431 OILS 505 23 2.37 C21H26CL1N3Ü1543? CHCL 3 482 68 -1.40 -0.70 N C21H26CL1N301S15433 CHCL 3 482 68 1.50 2.01 N C21H26N201S15434 CHCL 3 482 68 0.50 1.07 N C21H26N201S25435 CHCL3 482 69 2.57 3.CO N C21H26N201S25436 N-HEPTANE 416 14 2.19 C21H26N20654 37 CHCL 3 482 68 2.04 2.51 N C21H26N2S25438 DIETHYL ETHER 143 62 7.14 6.38 A C21H260354 39 I-BUTANOL 130 2.00 2.30 C21H26055440 OCTANOL 227 1.46 1.46 = C21H26055441 CHCL 3 486 46 2.30 C21H27CL1N2S25442 DIETHYL ETHER 502 0.29 1.62 S C21H27F1055443 DIETHYL ETHFR 502 -C.12 1.21 S C2IH27F1C65444 ETHYL OLEATE 494 1.53 C21H27N1C15445 CYCLOHEXANE 495 1 . 30 C21H27N3Q15446 CHCL 3 482 68 -C.25 0.37 N C21H27N3S25447 CHCL 3 482 69 2.43 2.87 N C2IH27N3S25448 CHCL 3 322 -1.38 -0.69 N C21H27N7055449 N-HFPT AN E 1 36 44 1.09 C21H28N2035450 N-HEPTANE 1 36 44 0. 78 C21H2SN2035451 PRIW, PENTANOLS 181 10 - c. n C21H28N7C17P35452 HEXANOL 181 1 8 -C. 70 C21H2 8N7 017 p?5453 DIFTHYL ETHER 143 62 7.69 6.86 A C21H28035454 DIFTHYL ETHFR 143 62 4.36 3.94 C21H2B045455 HFXANF 5C7 -1.5? C21H23045456 DIFTHYL ETHFR 502 0.05 1.37 s C21H2B055457 DIETHYL ETHER 508 0.0 0 0.84 3 C21H?d 055458 OCTANOL 227 1.42 1.4? C21H28055459 OCTANOL 2 18 1.4 7 1.47 C21H28Ü55460 DIFTHYL ETHER 5 02 0.15 1.47 S C21H23055461 BENZENE 507 -0.04 1.33 A C21H28055462 I -BUT ANOL 130 12 1.80 2.02 C21M2 8055463 DIETHYL ETHER 502 C.37 1.68 S C21H29F1055464 DIFTHYL ETHER 5 C 8 0.36 1.15 B C21H29F1C55465 N-HEPTANE 477 2. 79 C21H29N1015466 OCTANOL 261 ?. 37 3.87 = C21H3O025467 DIETHYL ETHER 502 2.78 4.01 S C21H3D025468 I - BUTANOL 130 12 2.40 2.86 C21H30025469 DIFTHYL ETHER 502 1.72 2.90 s C21H30035470 OCTANOL 261 2.83 2.88 C21H30035471 N-HEPTANE 498 0. 56 C21H30035472 HEXANE 507 0.39 C21H30035473 N-HFPTANE 498 -1.18 C21H30035474 N-HEPTANE 498 0.18 C21H30035475 N-HEPTANE 498 -0.54 C21H3C035476 OCTANOL 261 2.46 2.46 C21H30045477 DIETHYL ETHFR 502 0.66 1.97 s C21H30045478 BENZENE 507 1.00 2.37 A C21H30045479 DIETHYL ETHER 502 n. 2 1 1 . 53 s C21H30055480 DIETHYL ETHER 508 0.11 0.96 B C21H30055481 BENZENE 507 -0.49 0.89 A C 21 H 3 0 0 55482 I-BUTANOL 1 30 1.74 1.93 C21H30055483 CHCL 3 491 46 -1.54 C21H31 BRIN 1035484 CYCLOHEXANE 446 4.14 C21H31N1015465 OCTANOL 5C9 31 4.32 4.32 = C21H31N1C35486 OCTANOL 509 31 4.35 4.35 C21H31N1C35467 OLFYL ALCOHOL 489 28 4.41 4.98 C21H31N3C25488 CHCL 3 464 46 3.99 C21H32BR1N1Q4S15489 CHCL 3 464 46 3.78 C21H32CL1N1Ü4S15490 CHCL? 464 46 4.21 C21H32I 1N104S15491 CYCLOHEXANE 446 3.45 C21H33N1CL5492 CHCL 3 464 46 9.49 C21H33N104S15493 CHCL 3 464 46 3.49 C21H33N1C4S15494 CHCL 3 464 46 3.62 C21H33N1C4S15495 CHCL3 503 46 3. 84 C21H33N104S15496 CHCL 3 503 46 3.72 C21H33NLC4S15497 CHCL3 464 46 3. 78 C21H33N1Ü4SI5498 OCTANOL 503 46 4. 50 4.50 C21H33NIC4S15499 CHCL3 464 46 3. 79 C21H33N1C4S15500 CHCL 3 464 46 3.5b C21H33NLC5S1

NAME

N-ME-3-METHOXYCARBGNYLPYRIDINIUM UDDECYLSULFATEPI PERI DINE,1-DECYL,3-(N-PYROLIDINO-FORMYUPIPERIDINE, 1-DECYL,3-(N-MORPHOLI NO-FORMYL)PIPERIDINE,l-OECYL,4-(N,N-DIETHYLCARBAMYU 8)PIPERIDINE, 1-DECYL,3-(N.N-DIETHYLCARBAMYL)THIOCARBAZONE, UI-A-NAPTHYL2-HYORÜXYNAPHTHOOUINÜNE,3-(5-PHENYLPENTYL-5-ONE)P-ETUOXY-N-(4-DIPHENYL f-BENZAMID INEP-PHENYL-N-(P-ETHGXYPHENYL>-0ENZAM IDINF3.4- DIMETHOXY-N-l4-DIPHENYL)-BENZA MI DINE1- 12-1-PROPYLPHFNYLTHlOME)-3-CARBOXY-B-NAPHTHOLOEMETHYLCHLORTETRACYCLineDEMETHYLCHLORTETRACYCLinfSTRYCHNINEST RYCHNINESTRYCHNINESTRYCHNINE6-DEMETHYL-Ó-0E0XYTETRACYCLINESANDOZ#10-068SAN0nZ#10-068CÜLCHICEINEHEROIN /DIACETYL MORPHINE/PROPERICIAZINEPROPERICIAZINETRIFLUOPERAZINETRIFLUOPERAZINEQU INAZOLIN-2-ONE,1- ETHYL-4-PHENYL-6-TRI ETHOXYTRIFLUOPERAZINE HYDROCHLORIDETRIFLUOPERAZINE HYDROCHLORIDEBE NZTROPINEACRIDINE,2-CL-7-MEO-512-D -3-PR-AMINO)PERPHENAZINESAND0Z#KS33MESORIDAZINEMESORIOAZINEBIS(P-AMINOSALICYL!C ACID) HEPTYL ESTERTHIORIDAZINE2- HYÜR0XYNAPHTH0QUIN0NE,3-1W-CYCLOHEXYLPENTYL)PREDNISONEPREDNISONE (NC S 10023E)THIORIDAZINE HYDROCHLORIDE6-A-FLUnRO-PREDNI SOLONETP IAMCINOLONEMETHADONEBENZIMIDAZOLE, l(2-0 I ME-AM 1 NO.2-ME)ET,2-P-ETO-9ENZYLSANDO Z# 78 34SAND0Z#7834NOR-PUROMYCIN (TYROSINE DERIVATIVE)HIRSUTINE/PSEUDO CONFIG./ISOCORYNANTHEIDINF/EPIAILO CONFIG./NAUPNA CP2-HYDROXYNAPHTHOQUINONE,3-I-UNDECYL2-HYDRÜXYNAPHTHUQUINONE,3-(W-UI METHYL-W-CH-DCTYU4-PREGNENE-21-0L,3,11,20-TRI ONEPREDNISOLONEPREDNISOLDNEPREDNISOLONE (NCS 9120E)4-PREvNFNE, 17 - A, 21-DIOL,3, 11,2O-TRI ONE/CORTI SONE/4-PREGNENE, 17-A, 21-O 10L,3,11,2 0-TRI ONE/COR SONE/4-PREGNENE, 1 7-A,21-010L,3,1l ,20-TRI ONE/CORTISONE/4-PREGNENE, 17-A,21-0 IOL,3, 11,20-TRI ONE/CORTI SONE/9-A-FLU0R0-HYDR0CORTISONE9-A-FLUÜRÜHYDROCORTISONEDIMETHYL AMI NO ETHYL-2-T-BUTYLBENZHYDR YL E THERPROGESTERONEPROGESTERONEPROGESTERONEDESOXYCORTICOSTERONE4-PREGNENE-21-0L,3,20-DIONE/DEO XYCORTI C0 STERONE/4-PREGNENE-21-0L,3,20-DIONE/DEOXYCORTICOSTERCNE/4-PREGNENE-21-0L,3,20-DIONE/DEO XYCOR TIC0 STERONE/PROGESTERONE,11-A-HYDROXYPROGESTERONE,17-A-HY0R0XYPROGESTERONE,11-B-HYDROXY11-DESOXY-17-HYDROXYCORTICOSTERONE4-PREGNENF-ll-B,2 1-DIOL- 3,20-DI ONE/CORTIC0STERONE/4-PREGNENE,ll-B,21-DIOL,3,2C-DI0NE/CORTICOSTERONE/HYDROCORTISONEHYDROCORTISONEHYDROCORTISONEHYDROCORTISONEAT R0PINE-N-BUTYR08RÚMI OFN-CYCLODODECYLCINNAMAM IDF3(N,N-DIMEAMME-2-NGR60RNANYL)4-BUOX NZ0 TE/END/3 <N,N-DIMEAMMF-2-N1RBURNANYL)4-BUüX NZ0 TE/EXO/ClNCHON I NAM I DE,N-(2-DI ETHYL-AM I NOE THYL)-?- PENTQXYN-METHYL-6-BR-QUN INU INIUM UNO E C YL SUIF T E

N-MFTHYL-6-CL-GUNINOLINIUM UNDECYLSULFATEN- ME - 2 - I 0 DO QU INOL IN IUM UN D EC YL S ULF A TEN-CODECYLCINNAMAMIUE1,2-DIM ETHYLQUINOLINIUM DFCYLSUL FATE1.4- DIMETHYLQUINOL IN IUM DECYLSULFATE1.6- DIMETHYLQUIN01 INIUM DECYLSULFATE1,8-DIMETHYLQUINOLINIUM DFCYLSULFATEN-METHYL-I-QUINOLINIUM UN0EC YLSULF TEN-METHYLQUINOLINIUM UN DECYLSULFATE1.2.6- TRIVETHYL3UINGLINIUM NONYLSULFATE1.2.6- TRIMETHYLQUINOLlNlUM NONYLSULFATEN-ME-6-MET HO X YQ UINOLINIUM DECYLSULFATF

610

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5 5 C I55"?650355045505550655075 50 855"9551"5 51155 1255 1355 1455 1555 165517551855 195 5 2"f 5 2 1

5 52?55 2356 2455255526552766 2855 295 5 3055 3 1

55 3255 3365 3455 3555 3655 3755 3855 395540554 1

55425543554465455C 46564755485549555055 5 1

56 5?55 5 3

555465 55555655 5755585559556055616562556 36564556565665567556855695 5 70557155 7256735574557555 7655775578557955 8"55 8 1

558255 835584556 5

5586558 755 8855895 5 9055 9155925593559455955596559755985599560"


SOLVENT < EH FOOT l OOP LOOP EMPIRICALNO TR SCLV OCT FORMULA

CHCL3 464 46 3.32 C21H33N105S1CHCL 3 464 46 4.04 C21H33N1C5S1CHCL 3 503 46 3.59 C21H34N2C4S1N-BUTANOL 159 0.99 C . 36 C21H34N80HCL3 464 46 3.56 C21H37N106S1CHCL 3 4 64 46 3.96 C21H37N1C6S11C T ANOL 6 5 4 6 1.83 1 . 03 C21H383R1N1OCTANOL 65 4 6 1.71 1.71 C21H38CL1N1NITROBENZENE 63 0.55 1.34 C21H38CL1N101CHCL 3 464 46 3.23 C21H38N2C5S1CHCl 3 464 4 6 3.95 C 21H3 9 N104$ 1

N-RUTANOL 5 10 ".04 -0.45 f21H39N7U12BFNZENF 478 C . 26 0.73 B C21H40N2C1OCTANOL 141 3.38 3.38 C 2? Hi5NIG4S1CYCLOHEXANE 141 2.45 C22 HI 5 N104S 1

CYCLOHEXANE ^ 0 4 2.39 C22H18N2C2OCT ANOL 2 2 o 4 8 2.06 2.06 C22H21N1Ü2S1OCTANOL 504 4 0 -0.04 - , 04 C22H22N2C8OCTANOL 504 40 -0.39 -0.39 C22H23CL1N2Ü8I - PUTANOL 1 3C 12 -C.43 -1.11 C22H23CL1N208OCTANOL 5"4 40 -0.02 -C.02 C22H24N2C8OCTANOL 218 39 -1.47 -1.47 C22 H24N208OCTANOL 504 40 -1.25 -1.25 C22H24N2C8I - GUTANOL 1 30 -1.00 -1.91 C22 H24N2C8OCTANOL 504 40 -1. 12 -1 . 1? = C22H24N209N-Hf.PTANF 477 -C .74 C22H25N1G3CHCL3 482 68 -1.30 -C.61 N C22H26F3N301S1CHCL 3 482 69 2.30 2.75 N C22H26F3N301S101 ETHYL ETHER 143 6? 7.42 6.63 A C22H26G3CHCl 3 486 46 -1.00 -".32 N C22H27CL1F3N301S1HEXANE 456 2.81 C22H27CL1Q6OILS 605 2 3 2.39 C22H28CL1N301DI ETHYL ETHER 6 02 0.87 2.16 s C22H28F2C5N-HFPTANE 1 36 44 1 . 54 C22H28N203N-HEPTANE l 36 44 1.20 C22H28N203N-HEPTANE 416 14 2.26 C22H28N2C6CHCL 3 482 68 2.29 2.74 N C22H28N2S2CYCLOHEXANE 49 5 1.99 C22H28N4C30I ETHYL ETHER 502 1.51 2.76 s C22H29F104OIFTHYL ETHER 502 0.68 1.98 s C22H29F1Ü5OI ETHYL ETHER 502 n, 59 1.90 s C22H29F105OIFTHYL ETHER 508 0.82 1.59 8 C22H29F1C5DIETHYL ETHER 502 0.62 1.93 s C22H29F105OCTANOL 235 67 4,13 4.18 - C22H29N102N-HEPTANE 421 44 3.65 C22H29N102BENZENE 511 - . 36 C22H29N1U7CHCL 3 48? 68 0.02 C . 6? N C22H29N3S2CHCL 3 482 69 2.07 2.54 N C22H29N3S2CHCL 3 32? 0.88 1.36 N C22H29N705DIETHYL ETHER 143 62 8.24 7.34 A C22H30030I ETHYL FThFR 5"2 r. 5 *+ 1.85 S C22H3005DIETHYL ETHER 508 " .',2 1 . 2C B C22H30050I ETHYL ETHER 5 02 2.4H 3.68 S C22H31F1G3DIETHYL ETHER 50 2 1.71 2.98 s C22H31F104C H C L 3 491 46 -1 .45 C 2 2 H3.4 B R 1 N 1 0311 FYL ALCOHOL 469 28 5.13 5. 7C C22H33N3C2

CHCL 464 46 4.4" C22H340R1N1O4S1CHCL? 464 46 4.2 6 C22H34CL1N104S1CHCL 3 464 4 6 4,65 C22H34I INI04S1CHCL? 4 64 4 6 3,93 C22H35N1C4SlCHCl 3 464 46 3.95 C22H35N104S1CHCL 3 464 46 4.46 C22H35N104S1CHCl 3 5 0 3 4 6 4.29 C22H35N1C4S1CHCL 3 50 3 46 4. 15 C22H35N104S1CHCL 3 46 4.20 C22H35N1C4S1OCTANOL 50 3 46 5.05 5.0 5 C22H35N1C4S1CHCL 3 464 46 4.20 C22H35N104S1CHCL? 464 46 3.98 C22H35N1D5SICHCL 3 464 46 4.29 C22H35N1G5S1CHCL 3 464 46 4.50 C22H35N1G5S1CHCl 3 503 46 4.3? C22H36N204S1octane 57 2.50 C22H3805CHCl 3 464 46 3.91 C22H39N1C6S1C H C L 3 464 46 4.30 C22H39N106S1CHCL 3 464 46 4.46 C22H41N104S1BENZENE 478 0.26 C. 73 ,3 C22H44N201CYCLOHEXANE 1.41 4.00 C23H18N202OCTANOL 5o 2.30 2.30 C23H20N203S1OIFTHYL ETHER 143 62 5.77 5.19 A C23H2203OCTANOL 268 0.62 ".62 C23H25CL1N2OIFTHYL ETHER 3 17 -0.74 0.19 4 C23H26N2G4N-BUTANUL 253 36 0. 11 -0.36 C23H26N204I-PUTANHL 4 1.32 1.35 C23H26N204DIETHYL ETHER 502 2.39 3.63 S C23H27CL1F206DIETHYL ETHER 50 2 1.93 3.19 S C23H27F306OCTANOL 504 40 -0.04 -0.04 C23H27N307OCTANOL 504 4C 0.0 5 C. 05 C23H27N307DIETHYL ® 502 1.66 2.92 s C23H28F2C60Ic THYL ETHER 143 62 7.3 7 6.59 A C23H2803CHCL 3 486 46 0.67 1.20 N C23H29CL2N302S1OIFTHYL ETHER 5 02 1.57 2 . 86 s C23H29F1C6CHCL 3 4 H 2 68 -1.40 -0 . 7 N C23H29N3Ü2S1CHCL 3 482 69 1 . 71 2.20 N C23H29N3C2S1BENZENE 4 0 5 46 -".64 023H3QBR1N103OILS 5C5 23 2.41 C23H30CL1N301OIFTHYL ETHER 502 1.91 3.17 s C23H30F205CHCL 3 482 68 2.29 2.74 N C23H30N2C1S1N-HEPTANE 1 36 44 1 . 38 C23H30N204N-HfPTANF 1 36 44 2.02 C23H30N2C4N-HEPTANE 1 36 44 . 95 C23H30N2C4

NAME

N-ME-8-METHÜXYQUINÚLINIUM DECYLSUL FATEN-ME-8-OH-QUINOLINIUM UNOECYLSULFATE1- METHYL-3-AMINOQUINOLINIUM UNDECYLSULFATE4-ANDRCSTENE-3, 17-¡DI ONEN-ME-3-ñUTOXYCARBCNYLPYR ID INIUM OECYLSULFATEN-MF-3-ETH0XYCARB0NYLP YRIDINIUM DODECYLSULFATEHEXADECYLPYRIDINIUM BROMIDEHEXADECYLPYRIDINIUM CHLORIDEHEXADECYLPYRI0ÜNIUM CHLORIDEN-ME-3-FORMAMIDOPYRIDINIUM TETRADECYLSULFATE1.2- OIMETHYLPYRIDINIUM TETRADECYLSULFATESTREPTOMYCIN (AS TRI-P-TOLUENESULFONATE)PIPERIDINE,1-DECYL,3-(N-PI PER I NO-FORMYLI1.4- NAPHTH0QUIN0NE,2- NILINO-3-PHENYLSULFONYL1.4- NAPHTHOQUINONE,2-ANIL I NO,3-PHENYLSULFONYLMALON-CIANILIDE,BFNZAL3-TR ITYLTHIO-L-ALANINE/NSC-83265/METHACYCLINECHLORTETRACYCLINECHLORTETRACYCLINEDOXYCYCLINETFTRACYCLINETETRACYCLINETETRACYCLINEOXYTETRACYCL INETROPINE BENZILATEFLUPHENAZINEFLUPHENAZINE2- HYDR0XYNAPHTH0QUIN0NE,3-TR-4-CYCLOMEXYLCYCLOHEXYLFLUPHENAZINE HYDROCHLORIDE7-CL-4'-HEX0XY-4,6-0lME0-6'-MEGRIS-3'-EN-3,2 fDIONEACRIDINE,2-CL-7-ME0-5(2-DIE I NO-4-BU-AMI NO)6-A-FLU0R0-DEXAMETHAS0NECORYNANTHEIDINE/ALLO CONFIG./01 HYDROCORYNANTHEINE/NOR MAL CONFIG./RISÍP-AMINOSAL ICYLIC ACID) OCTYL ESTERS ANDOZ #TT 418BENZIMIDAZOLE,1-DIET-AMINOFT-2-IP-ETO-BENZYL)-5-N026-A-METHYL-9-A-FLU0R0-21-DES0XYPREDNIS0L0NEBETAMETHASONEOEXAMETHASQNFDEXAMETHASONE6-6-MFTHYL-9-A-FLUORO-PREDNISOLONEPROPOXYPHENEPROPOXYPHENERHODOMYCINTHIFTHYLPERAZINFTH IETHYLPERAZINEPURCMYCIN2-HYDR0XYNAPHTH0QUIN0NE,3-OODECYL6-A-METHYL-DREDNISOLONEMFTHYLPREDNISOLONE9-A-FL-11-8-0H-6-A-MF-4-PREGNFNE-3,2C-DI ONE6-A-METHYL-9-A-FLUQR0-DES0XYHYDRUC0RTISONEAT ROPINE-N-AMYLBROMIDEClNCHONI NAM IDE,N-(2-DI ETHYL-AM I NOETHYL)-2-HEXOXYN-METHYL-6-BR-QUINÜLINIUM DODEYLSULFATEN-METHYL-6-CL-QUINOLINIUM DODEYLSULFATEN-ME-2-I0D3QUIN0LINIUM ODD ECYLSULFATE1.2- DIM ETHYLQU INOLINIUM UNDFCYLSULFATE1.4- DIMETHYLQUINOLINIUM UNDECYLSULFATE1.6- DIMETHYLQUINOLINIUM UNDECYLSULFATE1,8-DIMETHYLQU INOLINIUM UNDECYLSULFATEN-MFTHYL-I-QUINOLINIUM DODECYLSULFATEN-METHYLQUINOLINIUM DO DECYLSULFATE1.2.6- TR1METHYLQUINOLINIUM DECYLSULFATE1.2.6- TRIMETHYLQUINOLINIUM OECYLSULFATEN-ME-6-METH0XYOUINOLINIUM UNDECYLSULFATEN-ME-8-METHOXYQUIN0LINIUM UNDECYLSULFATEN-ME-8-OH-QUNINOLINIUM DODECYLSULFATE1- METHYL-3-AMINOQUINOLINIUM DODECYLSULFATEP-T-0CTYLPHEN0XYTRIETH0XYETHAN0L/0PE-3/N-MF-3-BUT0XYCARB0NYLPYRI DINIUM UNDECYLSULFATEN-ME-3-METH0XYCARB0NYLPYRIDINIUM TETRADECYLSULF1,2,5-TRIMETHYLPYRIDINIUM TETRADEDYLSULFATEPIPERIDINE,1-DECYL,3-(N,N,-DIPRGPYLCARBAMYL)1.4- NAPHTHOQUINONE*2-ANILINO,3-P-T0LUIDINOSULFINPYRAZONE2- HYOROXYNAPHTHOOUINONE,3-N-B-TETRALYLPROPYLMALACHITE GREENBRUCINEBRUCINEBRUCINE6» 9-A-DIFLUORO-16-A-CL-PREDNISOLONE ACETATE6,9,16-A-TRIFLUORO-PREDNI SOLONE ACETATE9-DIME AM I NO-6-DEM ETHYL-6-0BOXYTETRACYCLINEMINOCYCLINF6-A-16- -DIFLUORO-PREDNI SOLONE ACETATE2-HYDROXYNAPHTHOQUINONE,3-W-TR-B-DECALYLPROPYLTHIOPROPAZATE HYDROCHLORIDE6-A-FLUORO-PREDNI SOLON E ACETATEACETOPHENAZINEAC ETOPHENAZINEPROPANTHELINE BROMIDEACRIDINE,2-CL-7-MEO-512-O IETAM I NO-5-AM-AMI NO)6- -9- -0 FLUORO-21-DESOXY-HYDROCORTISONE ACETATESANDOZ#KS 75MITRACILIATINE/PSUEDO CONFIGMITRAGYNINE/ALLO CONFIG./SPECIOClLUriNE/EPIALLO CONFIG./


NO. SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTE SOL V OCT FORMULA

5601 N-HEPTANE 136 44 1.49 C23H30N2C45602 - 416 14 2.32 C23 H30N2065603 CHCL 3 512 57 1.05 C23H30-N3C75604 DIETHYL ETFER 502 1.40 2.68 S C23H30065605 DIETHYL ETFER 502 1.33 2.61 s C23H300656C6 DIETHYL ETFER . 5C8 1.11 1.85 8 C23H300656C7 DIETHYL ETFFR 502 1.66 2.92 S C23H3LF10656C8 DIETHYL ETFER 5C8 1.2 3 1.95 B C23H31F1065609 OCTANOL 56 3. 47 3.47 = C23H31N1025610 OCTANOL 276 4.65 4.65 C23H31N1C25611 CHCL 3 464 46 4.65 C23H31N1C4S15612 CYCLOHEXANE 495 1.48 C23H31N3015613 DIETHYL ETFER 502 1.42 2.70 S C23H32065614 DIETHYL ETFER 513 1.09 2.37 S C23H32065615 DIETHYL ETFER 508 1.11 1.85 8 C23H32065616 I - BUTANOL 1 30 C .95 0.83 C23H32065617 CHCL 3 4Ó 5 46 -0.70 C23H33I1N20L5618 N-BUTANOL 159 0. 70 0.46 C23H34N8035619 I - BUTANOL 130 1.95 2Í?r C23H34045620 CHCL 3 491 46 -C.74 C23H35BR1N1Ü35621 N-8UTAN0L 1 59 1.54 1.62 C23H36N85622 N-BUTANOL 159 1.47 1 . 52 C23H36N85623 N-BUTANOL 159 C.82 0.62 C23H36N3015624 n-butanol 159 1.02 C.9C C23H36N3015625 n-rutanol 159 1.58 1.68 C23H36N8Ü25626 n-butanol 159 0.38 0.01 C23H36N8035627 n-butanol 159 0.51 C. 19 C23H36N9035628 n-rutanol 1 59 0.59 C. 3f C23H36N8035629 n-butanol 159 C . 9 9 0.86 C23 H36.N LC025 6 30 n-butanol 159 1.65 1.71 C23H37CL1N85631 CHCL 3 464 4 6 4.35 C23H37N104S15632 CHCL 3 464 4 6 4.58 C23H37N1C4S15633 CHCL 3 503 46 4. 73 C23H37N1C4S15634 CHCL3 464 46 4.42 C23H37N1C4S15635 OCTANOL 503 46 5.45 5,45 C23H37N1C4S15636 CHCL 3 464 46 4.66 C23H37N1U4S15637 CHCL3 464 46 4.52 C23H37N105S15638 CHCL 3 464 46 4.77 C23H37N1C5S15639 N-BUTANOL 159 1.52 1.59 C23H38N35640 N-BUTANOL 1 59 0.88 0.71 C23 H38N8015641 N-BUTANOL 159 0.93 0.78 C23H38N8015642 N-BUTANOL 159 1 .12 1.04 C23H38N8015643 N-BUTANOL 159 C. 34 -C.04 C2 3H38N80256 44 N-BUTANOL 159 C.51 0.19 C23H38N8025645 N-BUTANOL 1 59 0.54 C.24 C23H33N8025646 N-BUTANOL 1 59 0.59 C . 29 C2i H38N8025647 N-BUTANOL 159 C. 75 0.53 C23H38N8C25648 N-BUTANOL 1 59 0.31 -0.C8 C23H38N8035649 N-BUTANOL 1 59 1.11 1.03 C23H40N35650 N-BUTANOL 1 59 1.06 0.96 C23H4ÜN85651 N-BUTANOL 159 0.76 C. 52 C23H40N8C15652 CHCL3 464 4 6 4.27 C2 3 H4 1 N 106 S 1

5653 CHCL 3 464 4 6 4.60 C23H41N1C6S15654 OCTANOL 65 46 2.72 2.72 C23H42BR1N15655 N-BLTANOL 514 r.61 C. 35 C23 H46H6C135656 CHCL 3 95 46 0.68 C24H20 ASIBR15657 CHCL 3 95 46 -0.74 C24H20AS1CL15658 CHCL ? 95 46 -0.74 C24H20ASIN1025659 CHCL3 95 46 1.88 C24H20ASIN1C35660 CHCL 3 97 46 0.50 C24H209R1P15661 CHCL 3 97 46 -0.33 C24H206R134P15662 CHCL 3 97 46 -0. 74 C24H20C L1P15663 CHCL 3 97 46 1.85 C 2 4 H 2 o I1P15664 CHCL 3 97 4 6 -0.96 C24H20N1O2P15665 CHCL 3 9 7 46 0.67 C24H20N103P15666 CHCL3 95 46 -1.30 C24H21AS1U3S15667 CHCL 3 95 46 -1.79 C24H21AS103S25668 CHCL 3 95 46 -0.23 C24H22AS1CR1045669 CHCL 3 95 46 1.09 C24H22AS1CR1045670 CHCL3 95 46 -2.00 C24H22AS104P15671 CHCL 3 97 46 -0.29 C24H22CR104P15672 CHCL 3 97 46 0. 73 C24H22CR104P15673 CHCL 3 97 46 -1.60 C24H2204P25674 PARAFFINS 499 2.10 C24H25N35675 CHCL3 497 46 6.70 C24H28N4085676 CCL4 497 46 4.20 C24H28N4085677 DIETHYL ETFER 5C8 1.23 1.95 3 C24H30F2C65678 DIETHYL ETFER 502 2. 16 3.40 S C24H30F2C65679 DIETHYL ETFFR 502 1.41 2.69 s C24H30F2065680 DIETHYL ETFER 502 1.97 3.23 s C24H31F1055681 DIETHYL ETFER 502 1.92 3. 18 s C24H31F1C65682 DIETHYL ETFER 502 1.16 2.44 s C24H31F1065683 DIETHYL ETFER 513 1.11 2.39 s C24H31F1C65684 DIETHYL ETFER 508 1.10 1.84 B C24H31F1065685 CHCL 3 482 68 -C.ll 0.50 N C24H31N3C1S15686 CHCL 3 482 69 1 . 32 1.84 N C24H31N301S15687 CHCL 3 482 68 -0.89 -0.22 N C24H31N302S15688 CHCL 3 482 69 1. 59 2 . 37 N C24H31N302S15689 OILS 505 23 2.29 C24H32CL1N3015690 N-F'EPTANE 416 14 2.36 C24H32N2G65691 DIETHYL ETFER 502 1. 83 3 . C 9 S C24H32065692 DI ETHYL ETFFR 5 13 0.82 2.11 S C24H32065693 DIETHYL ETFER 508 1.09 1.81 8 C24H33F1C65694 CYCLOHEXAN E 474 14 -2.30 C24H34N904S25695 CHCL 3 474 14 -1.49 -1.5C 9 C24H34N8C4S25696 ETHYL ACETATE 474 14 -1.03 -1.16 C24H34N8U4S25697 CHCL 3 491 46 -C.30 C24H37BR1N1035698 N-BUTANOL 159 1.00 0.87 C24H3 7N8025699 N-BUTANOL 159 0.33 -0.05 C24H3 7N95700 N-BUTANOL 159 C.61 0.33 C24H37N9

NAME

SPEC IOGYNINE/NORMAL CONFIG./81S(P-AM IN3SAL ICYLIC ACID) MONYL ESTERXANTHOMYCINCORTISONE ACETATEPREDNISOLONE ACETATEPREDNISOLONE ACETATE9-A-FLUORO-HYOROCORTISONE ACETATE9-A-FLUOROHYDROCORTISONE ACETATE ,A-DIPHENYLVALERIC ACID, DIFTHYLAMINOETHYL ESTERSKF 52 5 A /PK A = 8.90/N-METHYLACRIDINIUM NONYLSULFATEBE.NZIMICAZOLE, 1(2-DIET-AMI NO,2-MF|FT»2-P-ETO-8ENZYLhydrocortisone ACETATEHYDROCORTISONE ACETATEHYDROCORTISONE ACETATEG-STROPHANTHIOINISOPROPAMIDEPREDNI SON ED I GUANYLHYDRAZONEDIGITOXIG5NINATPJPINE-N-HEXYLBROMIDED-1-PROGESTERONEDIG'JANYLHY DR AZONED-6-PR0GESTERONFDIGUANYLHYORAZONE -

-6-PROG ESTEROME-14- /DIGUANYLHYDRA ZONE/PROGESTERONEDIGUANYLHYDR AZONE,1 I-ONED- 1, 6-PROGES TER.qn E D I GUAN YL HYDRA ZONECORTISONEDIGUANYLHYDRA ZONECORTI SON ED IGUANYLHYDRA ZONEPR ED IS CLONED IGUANYLHYDRAZONEPROGESTERQNED IGUANYLHYDRAZONE,2,4-DI-NITROSO4-CHLrJROPROGESTERONE/D I GUAN YLH YDR A Z ONE /t,2-DIMETHYLOU INDI INIUM DODECYLSULFATE1.6- DIM ETHYL GUINOLINIUM DO DECYLSULFATE1,8-DIMETHYLQUINOLINIUM DODECYLSULFATE1,4-01 METHYLOUNICL INIUM DO DECYLSULFATE1.2.6- TRIMkTHYLQUlNDLINIUM UNDECYLSULFATE1.2.6- TRIMETHYLGUINOLINIUM UNDECYLSULFATEN-MF-6-METH0XYQINOLINIUM DODECYLSULFATEN-ME-8-METHQXYQIN0LINIUM DODECYLSULFATEPROGESTERQNED IGUANYLHYDRAZONEPROGESTERQNEDIGUANYLHYDRAZONE,11-OHPROGESTERQNED IGUANYLHYDRAZONE,17-OHPROGESTERQNED IGUANYLHYDRAZONE,21-OHPROGESTERQNED IGUANYLHYDR AZONE,7,14-DI-OHPROGESTERONEDIGUANYLHYDR AZ0NE,6,11-DI-0HPROGESTERONEDIGUANYLHYDRAZONE,11,17-DI-QHPROGESTERONEDIGUANYLHYDRAZONE,16,17-01-OHPROGESTERONEDIGUANYLHYDRAZONE,17,21-Dl-OHHYDROCORTI SON ED IGUANYLHYDRAZONE3.20- PRFGNANEDI0NEDIGUANYLHYDRAZONE,5-H-CIS3.20- PREGNANE0ION ED IGUANYLHYDRAZONE,5-H-TRANSPREGNANE-3,20 - O I ONF-12-OH/OIGUANYLHYORAZGNE/N-ME-3-BUTQXYCAPB0NYLPYRIDINIUM DODECYLSULFATEN-ME-3-ETHQXYCAP RONYLP YRIDIN IUM TF TRADECYLSULF A

OCTADECYLPYRIOINIUM BROMIDENEOMYCIN -:3 (AS 2-ETHYL BUTYRATE)TETRAPHENYLARSONIUM BROMIDETETRAPHENYLARSONIUM CHLORIDETETRAPHENYLARSONIUM NITRITETETRAPHENYLARSONIUM NITRATETETRAPHENYLPHOSPHCNIUM bromideTETRAPHENYLPHOSPHONIUM BROMATETETRAPHENYLPHOSPHONIUM CHLÜR IDETETRAPHENYLPHOSPHCNIUM IODIDETETRAPHENYLPHOSPHÜNIUM NITRITETETRAPHENYLPHOSPHCNIUM NITRATETETRAPHENYLARSONIUM SULFITETETRAPHENYLARSONIUM TH 10 SULFATETETRAPHENYLARSONIUM CHROMATETETRAPHENYLARSONIUM CHROMATETETRAPHENYLARSONIUM PHOSPHATETFTRAPHENYLPHOSPHONIUM CHROMATETETRAPHENYLPHOSPHONIUM CHROMATETETRAPHENYLPHOSPHÜNIUM PHOSPHATEP-PHENYL-N-(P-PIPERIDlNOPHENYL)-BENZAMIDINEDEXTROMETHORPHAN PICRATEDEXTROMETHORPHAN PICRATEFLUOCINOLONE ACETONIDE6-A-FLUORO-DEXAM ETHA SONE ACETATE6-A-FLUÜR0-TRIAMCINOLONE ACETON IDE6-A-METHYL-9-A-FLUQR0-2 1-0EOXYPREDNI SOLONE ACETATE6-A-METHYL-9-A-FLUORO-PRFONI SOLONE ACETATETRIAMCINOLONE ACETONIDETRIAMCINOLONE ACETONIDETRIAMCINOLONE ACETONIDEBUTAPERAZINEBUTAPERAZINECARPHFNAZINECARPHENAZINEACRIDINE,2-CL-7-ME0-5( 2-DIETAMI NO-6-HEX-AM I NO)QIS(P-AMINOSAL ICYL IC ACID) DECYL ESTER6-4-METHYL-PR EON I SOLON E ACETATEPREDNACINOLONEFLUANDRENOLONE ACETONIDETHIAMINE DISULFIDETHIAMINE DISULFIDETHIAMINE DISULFIDEATROPINE N-HEPTYLBROMIDEPROGESTERONEDIGUANYLHYDRAZONE,16-CARBOXYPROGESTERONEDIGUANYLHYORAZONE,5-CYANOPROGESTERQNED IGUANYLHYDRAZONE,12-C


NC. SOLVENT REF FOOT LOGP LOGP EMPIRICALNOTF SOLV OCT FORMULA

5701 OCTANOL 503 46 5.90 5.90 C28H39N108S15702 CHCL 3 464 46 5.13 C28H39N108S15703 OCTANE 57 2.03 C28H42065708 CHCL3 95 1.53 C25H20AS1N1S157C5 OCTANOL 268 59 0.96 0.96 C25H30CL1N357C6 01 ETHYL ETHER 502 1.54 2.81 s C25H33F10657C7 OCTANOL 283 7 -1,37 -1.37 C25H33N1C8.HCL5 7 R OILS 505 23 2.18 C25H38CL1N3015709 DIETHYL ETHER 502 2.40 3.64 s C25H34055710 DIETHYL FTHER 5C2 1.73 3.00 s C25H35F1C65711 CHCL3 464 46 5.45 C25H35N108S15712 01FTHYL ETHER 502 2.39 3.63 s C25H36U65713 diethyl ether 502 2.35 3.59 s C25H36065718 CHCL 3 491 46 C.22 C25H39RR1NIU35715 CHCL 3 5 15 41 3.42 C25H81N107S15716 CHCL 3 464 86 5.12 C25H85N1G6S15717 OCTANOL 65 46 3.28 3 · 2 R C25H86BR1NI5718 TOLUFNF 148 0.04 0.6fl B C26H22CD1N8Ü25719 TOLUENE 148 2.95 2.32 B C26M22CU1N8025720 TOLUENE 148 3.08 2.86 R C26H22FE1N8025721 TOLUFNF 148 -0.30 0.44 R C26H22MN1N802572? tolufne 148 1.19 1.49 B C26H22N802PB15723 TOLUENE 148 2.30 2.33 fi C26H22N8G2SN15 7 ?8 TOLUFNE 148 0.11 0.73 B C26H22N802ZNL5725 TOLUENE 148 -C. 10 0.58 B C26M22NI1N8025726 01FTHYL ETHER 502 3.18 4,39 S C26H38F2C65 7 ?7 DIETHYL ETHER 502 3.24 4.45 s C26H38F2065728 CHCL3 491 46 C.87 C26H81BR1N1035729 0CTANF 57 1 .61 C26H86075730 CHCL 3 516 64 1.08 C27H28BR205S15731 8EN7ENE 5 16 64 0.45 C27H28RR205S15732 TOLUENE 516 64 0.30 C27H28BR205S15733 CCL4 516 64 0.10 C27H28BR205S15738 CL CH2CH2CL 516 64 0.91 C27H28BR205S15735 DIETHYL FTHER 502 2.93 4.1 5 s C27H35F1075736 DI ETHYL ETHER 502 2. 71 3.94 s C27H37F1065737 DIFTHYL ETHER 513 12 0.11 1.43 s C27H37F1065738 diethyl FTHER 502 2.98 4.20 s C27H37F1C75 7 39 DIETHYL ETHER 502 3.56 4. 75 s C27H40065780 CHCL 3 491 46 1.15 C27H83BR1N1035781 DIETHYL ETHER 502 3.23 4.84 S C28H37F1G75782 DIFTHYL ETHER 502 3.14 4.35 s C28H39F1075783 MIXED SOL V #1 433 2.78 C28H88N2035788 OCTANF 57 1.23 C28H50DB5785 DIFTHYL ETHER 5 17 19 C. 30 C30H3°N8085786 HEXANF A56 -1.17 C36H33CL10155787 CHCL3 515 41 4.07 C3CH85N107S15788 CHCL 3 515 41 4,66 C3CH53N107S15789 OCTANE 57 C.74 C 3r H58Ü95750 CHCL 3 515 41 4,90 C30H55NL05S1575 1 OCTANOL 65 46 -1.47 -1.47 031H323R2N6Ü15752 CYCLOHEXANE 141 3.? 7 C3IH860?8753 CHCL 3 515 41 3.95 C31H50N2Ü6S15758 C H 0 L 3 515 41 5.6 C 32 M49 N 107 S 1

5755 DIFTHYL FTHFR 3 17 2.85 ?. 26 a C32H49M095756 I-BUTANOL 4 2.17 2.58 C 3? H8 9 N 10957 57 CHCL 3 515 41 4.8^ C32H52N205S15758 OCTANE 57 0,3-6 C 32 ri5 90 105759 DIETHYL ETHER 5 17 19 1.23 C38H38N4C85760 DIFTHYL FTHFR 5 17 1 9 -6,32 C38M38N4C65761 DIETHYL FTHER 5 17 19 C, 5? C38H38N8 06576? DIETHYL E TH ER 359 0.35 1.62 R C34H87NIC11576 3 . H f L 3 359 1.77 1.28 3 C38H87N1C115764 QCT.fi NE 57 -C.15 C34H62C11576 5 DIFTHYL ETHER 518 1.09 1.08 a C35H36N2065766 OCTANOL 519 1. 79 1.79 = 36 61 30185767 DIETHYL ETHER 518 C.15 C. 25 A C36H38N2065768 DIETHYL ETHER 517 19 -0.83 C36H39N8085769 OCTANOL 5 1 9 2.21 2.21 = C36H65N10135770 OCTANOL 519 1.26 1.26 C36H65N1C135771 OCTANE 57 -0. 59 C36H66012577? OCTANOL 519 3.12 3. 12 = C37H67N10125773 DIETHYL FTHER 519 50 1.59 1. 52 A C37H67N10125774 CYCLOHEXAN E 519 0.39 C37H67N1L125775 CHCL3 519 2.68 3.08 N C37H67N10125776 BENZENE 519 2.18 3.50 A C37H67N10125777 TOLUENE 5 19 1« 3o 3.21 A C37H67N1C125778 ETHYL ACETATE 519 50 1.62 1.78 C37H67N10125779 I-PENT. ACETATE 519 50 1.90 1.79 C37H67N10125780 ÍCL4 519 1.36 2.63 N C37H67N10125781 DI-I-PR, , FTHER 519 5 1.07 1.78 C37H67N1C125782 MF-I-9UT.KET0NF 519 50 1.30 1.25 C37K67N1G125783 OCTANOL 519 2.43 2.88 C37H67N1G135784 DIETHYL ETHER 519 50 1 .30 1.26 A C37H67N1C135785 CYCLOHEXANE 519 -0.22 C37H67N10135786 CHCL 3 5 19 2.86 2.9C N C37H67N10135787 BENZENE 519 1.62 2. 98 C37H67N10135788 TOLUENE 519 1.85 2. 85 A C37H67N10135789 ETHYL ACETATE 519 50 1.28 1.83 C37H67N1C135790 CCL 4 519 1.25 2.93 A C37H67N1G135791 DI-I-PR, . ETHER 519 50 0.63 1.28 C37H67N1G135792 ME- I-9UT.KETONE 519 50 1.16 1. 16 C37H67N10135793 OCTANOL 5 19 1.88 1.88 = C37M67N10185794 OCTANOL 65 56 -2. 18 -2. IB C38H82N2C65795 OCTANOL 519 55 3. 11 3.11 = C38H65N1C185796 TOLUENE 148 2.84 2.48 R C39H33FE1N12035797 OCTANOL 519 3.32 3.32 C39H69N10135798 OCTANOL 226 54 -1.27 -1.27 = C41H88N2085799 I -BUTANOL 1 30 1.59 1.73 C81H68Q135800 OCTANOL 65 46 -1.60 -1.60 = C83H83N7C7S2

NAME

1.2.6- TRIMETHYL0UINULINIUM DODECYLSULFATE1.2.6- TRIMETHYLOUlNQLINIUM DODECYLSULFATEP-T-OCTYLPHENOXYTETRAETHOXYETHANOL/OPE-4/TETRAPHENYLARSONIUM THIOCYANATEGENTIAN VIOLET/CRYSTAL VIOLET/6-A-METHYL-TRIAMCINOLONE ACE TONIDEETORPHINE HYDROCHLORIDEACRIDINE,2-CL-7-MEO-5(2-DIE NO-7-HE - NO)6-A-METHYL-21-DESOXY-PREDNI SOLONE PROPIONATE6-A-METHYL-9-A-FLU0R0-16-A-HYDROXYCORTI SONE ACETONIDEN-METHYLACRIDINIUM UNDECYLSULFATEHYDROCORTISONE-21-BUTYRATEHYDROCGRTI SONE-2 i-I-BUTYRATEATROPINE-N-OCTYL BROMIDEHOMATROPINE-NONYLSUL FATEN-ME-3-BUtOXYCARBONYLP YPIDINIUM TETRADÉCYLSULF.BENZYLDI METHYLHEXADECYLAMMONIUM BROMIDECAOMIUM-CARBAZONE COMPLEXCU PRIC-CARBAZQNE COMPLEXFERROUS-CARBAZONE COMPLEXMANGANOUS-CARBAZONF COMPLEXPLUM BOUS-CAR9AZONE COMPLEXSTANNOUS-CARBAZONE COMPLEXZINC-CARBAZONF COMPLEXNICKEL-CARBAZONE COMPLEX6-A-FLUORO-DEXAMETHASONE-21-BUTYRATE6-A-FLU0R0-DEXAMETHAS0NE-21-I-8UTYRATEATROPINE-N-NONYLBROMIDFP-T-OCTYLPHENOXYPENTAETHOXYETHANOL/OPE-5/BROMTHYMOLBLUEBROMTHYMOLBLUEBROMTHYMOLBLUEBROMTHYMOLBLUEBROMTHYMOLBLUEÓ-A-ME-9-A-FL-PREDNISOLONE-16,17-ACET0NIDE-21-ACETATEBETAMETHASONE-17-VALER ATEBETAMETHASONE-17-VAL ERATE6-A-ME-9-A-FL-HYDROXYCÜP TI SONE-ACE TONIDE-21-ACETATEHYDROCÜRTISONF-21-CAPROATEATR0PINE-N-DECYL8R0MIDE6-A-METHYL-TRIAMCIN0LÜNE ACE TON I OF-21-PROP I TE6-4-ME-9-A-FL-HYDR0XYC0RTISONE-ACE TONIDE-PROPI GNATEBARBITURIC ACID,1-N-OCTAOECYL-5,5-DI ALLYLP-T-0CTYLPHEN0XYhEXAETH0XYETHANCL/0PE-6/DEUTERC-PORPHYPINGR ISEOFULVIN,TETRA-ACETYL-2'-GLUCOSYLOXYMETHANTHELINE-NONYLSULFATEOXYPHFNONIUM-NONYLSOL FATEP-T-OCTYLPHENOXYHFPTAETHOXYETHANOL/aPE-7/TR IDIHEXYL-NONYLSULFATENCS-L130B91,4-NAPHTHOQUI NONF,2-METHYL,3-PHYTYL ( VITAMIN K)BENZOM ET HA MNE-NON YL SULFATEPR ANTHELINE-NONYLSULFATECEVADINECEVADINEisoprdpamide-nonylsulfateP-T-nCTYLPHFN9XYr)CTAFTH0XYETHAN0L/0PE-8/PROTO-PORPhYRINHEMATO-PORPHYRINMESO-PORPHYRINACCNITINEACCNITINEP-T-OCTYLPHENnXYNONAETHOXYETHANOL/OPE-9/MQNODFMETrtYL-L-CURINE3-AZIDO-3'-DE<OIMEAMINÜ)-4·-HYDRCXYERYTHROMYCINC-CHONDROCURINECOPRO-PORPHYRINN-DFSMETHYL ERYTHROMYCINERYTHROMYCIN C

P-T-OCTYLPHENOXYDECAETHOXYETHANOL/OPE-10/OECXYERYTHROMYCINDEOXYERYTHROMYCINdecxyerythromycinDEOXYERYTHROMYCINDEOXYERYTHROMYCINDEOXYERYTHROMYCINDEOXYERYTHROMYCINDECXYERYTHROMYCINDEOXYERYTHROMYCINDEOXYERYTHROMYCINDECXYERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCINERYTHROMYCIN8*-HYDROXYERYTHROMYCIND-TETRANDRINE/NCS-77037/ERYTHROMYCIN-9,11-CARBONATE-6,9-HE I KE TA LFERRIC-CARBAZGNE COMPLEX11-O-ACETYLDEOXYERYTHROMYCINTHALICARPINE (68075)DIGITOXINNCS-114387


NO. SOLVENT REF FOOT LOGP LOGP EMPIRICAL NAMENOTE SOL V OCT FORMULA

5801 OCTANOL 227 2.82 2.82 = C46H56N4G10.H2S104 VINCRISTINE SULFATE (PKA* 5.5MNCS 67574)5802 OCTANOL 227 3.72 3.72 = C46H58N409·H2S104 VLNCALEUKOBLASTINE SULFATE (PKA= 5.4M49842)5803 SEC-BUTANOL 84 19 1.21 1.19 C60H92N12010 GRAMICIDIN S-A5804 SEC-BUTANOL 84 19 -0.07 -0.63 C66H103N17016S1 BACITRACIN A5805 SEC-BUTANOL 84 19 -1.08 -2.28 C999 INSULIN5806 SEC-BUTANOL 84 19 0.51 0.21 C999 POLYPET IN A

1 pH 1.1, 37°. 2 At pH = pi net charge = zero. 3 In «-pentyl acetate. 4 Calculated logPenoi = 1.48; log Pketo = 0.04; intramolecular Hbonds indicated.5 P reported constant between pH 2 and 6.6 No log Poet values were calculated because the H-bonding capabilities of boronicacids were greatly influenced by the constant of substituents.7 pH 2.0.8 The large difference between the 3 and 4 isomers is explained in ref478.9 Compounds with active hydrogens show unusually high logPbenzene values. 10 At pH 7.4 plus hexadecylamine; the addition compound isalso partitioning. 11 Some lactone also present. 12 This value appears “out of line”; it was not used in the regression equation. 13 Pun-¡on¡zed -

P*/(l — a), where a = degree of dissociation calculated from pKB. 14 pH 7.4 + phosphate buffer; not ion-corrected. 15 pH 3.5. 16 pH~1.0. 17 Apparent P reported; not buffered or ion-corrected. 18 pH 7.05 + octadecylamine; addition compound is also partitioning. 19 pH1.0 using HC1. 20 pH —0.22 using HC1. 21 pH 7.1 + octadecylamine; addition compound also partitioning. 22 Value is ratio of solubilities,not a true P, but the activity of an inert gas is nearly unity even at saturation. 23 pH 7.3; ion-corrected 24 pH 7.3; estimated pK„ = 4.9; ab-solute values not very reliable but comparison within series valid. 26 Corrected for ionization and dimerization by method of ref 29. 26 Ap-proximate value. 27 pH 7.3 in ref 489; pH 7.0 in ref 206; both ion-corrected.28 pH 6.3, ion-corrected. 29 pH 5.9. 30 pH 6.9. 31 pH 7.4; ion-cor-rected from pÁ"a. Absolute values not reliable, but comparison within series valid. 32 pH 5.4. 33 pH 7.8. 34 pH 6.0. 36 pH 7.1. 38 pH 6.5using 1 M phosphate buffer; method = countercurrent extraction. 37 pH 7.1 using 0.1 M phosphate + 1 MNaCl. 38 pH 6.6 + 1 M phos-phate. 39 pH 6.9 using phosphate buffer. 40 pH 5.6 using phosphate buffer; ref 504 also lists values at pH 2.1-8.5. 41 This reference also listsvalues for decyl, undecyl, and dodecyl ion pairs.42 May be dimerized in organic phase. 43 pH 7.5 + 0.2 M phosphate. 44 pH 7.4 using phos-phate buffer, ion-corrected. 46 Calculated from the mole fraction partition coefficient (Pmf) by the expression P = (Pmf) X 18(do)/MW0,where do = density of organic solvent and MW0 = its molecular weight. 48 Ion pair. 47 Calculated from ratio Cw/CCo)1/2 and the A+mer fromref 139 .

48 At isoelectric point, pH 5.35 .49 pH 5.8; ion-corrected using p = 4.8.50 Classification by regression equation appears anoma-

lous. 51 0°. 62 Aqueous phase is 5% HC1. 63 In plastic containers. In alkylpyridinium series, adsorbtion to glass gives values lower by 0.15(decyl), 0.3 (hexyl), and 0.8 (butyl). 64 Dissolved in HC1, adjusted to pH 6.5. 68 Subject of U. S. Patent 3,417,077 issued to Eli Lilly & Co.86 pH 4.0. 87 pH 8.0 using 0.02 M phosphate-citrate buffer. 88 Assay procedure: J. Agr. Food Chem., 8, 460(1960).89 Commercial material:96% pure.60 pH 11 using Sorenson’s buffer.61 pH 4.7; logP* = —2.00 at pH 2.2.82 Calculated as log P = (pE + 2) — pKa. 63 pH 6.4, ion-corrected. Log P’s calculated from values listed and log Pchci3 = —1.40 and log Poct = —0.70 for sulfanilamide. 84 pH 5.5; phosphatebuffer; largely as anion; some polymer possible.68 pH 7.4 using phosphate buffer; not ion-corrected. 68 pH 8.93 using carbonate buffer; ion-corrected. 67 pH 9.2 using carbonate-bicarbonate buffer; ion-corrected. 68 pH 1.0; approximately half of phenothiazine ring nitrogens pro-tonated.69 pH 7.6; where solute has two alkyl N atoms, some diprotonation probable.70 Entered twice: once as enol, once as keto tautomer.71 pH 12.8; not ion-corrected; ~0.0001% in neutral form. 72 pH 7.32; not ion-corrected; ~0.1% in neutral form. 73 pH 10.15 using car-bonate-bicarbonate buffer. 74 pH 13.7; not ion-corrected; ~0.01% in neutral form. 78

pATa measured in acetonitrile which accentuates basestrength.77 Log P at infinite dilution calculated by regression analysis; s = 0.03, r = 0.995. Note: mixed solvent #1 is 67 % (by volume) ethylether and 33% petroleum ether.

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