estimation of melting points of organic compounds-ii

Estimation of Melting Points of Organic Compounds-II

AKASH JAIN, SAMUEL H. YALKOWSKY

Department of Pharmaceutical Sciences, The University of Arizona, 1703, E. Mabel St. Tucson, Arizona 85721

Received 5 May 2005; revised 12 February 2006; accepted 1 March 2006

Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/jps.20634

ABSTRACT: A model for calculation of melting points of organic compounds fromstructure is described. The model utilizes additive, constitutive and nonadditive,constitutive molecular properties to calculate the enthalpy of melting and the entropyof melting, respectively. Application of the model to over 2200 compounds, including anumber of drugs with complex structures, gives an average absolute error of 30.18. �2006

Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 95:2562–2618, 2006

Keywords: melting point; enthalpy; entropy; thermodynamic; solubility; structure-property relationship; physical property; crystalline; isolating carbon; flexibility

INTRODUCTION

Melting Point is a fundamental physical propertythat finds applications in biochemical, pharma-ceutical, and environmental sciences because ofits relationship to aqueous solubility and vaporpressure. Despite the availability of vast amountsof experimental melting point data, there is nogeneral relationship relating melting point direct-ly to chemical structure. A variety of existingcorrelation and prediction models were reviewedby Katritzky et al.,1 Dearden,2 Dunitz andGavezzotti,3 Bergstrom et al.,4 and by Restrepoet al.5 Most of the available methods are attemptsto develop quantitative structure-property rela-tionships using molecular descriptors and topo-logical indices. Although these methods arereasonably accurate, they are limited in theirapplication as they are based on small datasetsof simple molecules and/or homologous series.Another approach for estimating melting pointsis based on group contributions.6 The groupcontribution schemes alone cannot distinguishbetween isomers and are incapable of accounting

for the geometric properties that influence theprocess of melting.

Our model takes into account both the groupadditive and nonadditive contributions to meltingpoint. The first version of this model consisted of1215 organic compounds.7 In this study, we haveextended our database to 2230 compounds andincluded a wide variety of structurally complexorganic compounds including drugs, herbicides,and pesticides. The molecular fragmentationscheme is revised to obtain more accurate meltingpoint predictions and to handle more complexstructures.

DATA

The majority of the experimental melting pointswere obtained from Chickos et al.8 Melting pointsfor disubstituted benzenes were obtained fromKatritzky et al.9 Melting points for drugs, herbi-cides, and steroids were obtained from theelectronic and print literature.10–14 The databaseincludes over 2200 organic compounds consistingof chemically diverse functionalities. Compoundsnot included in the database are the polyalicycliccage-like compounds, such as adamantane, andcompounds with reported enthalpy and entropyvalues that are less than 1.0 kJ/mol and 8.0 J/K�mol, respectively.

2562 JOURNAL OF PHARMACEUTICAL SCIENCES, VOL. 95, NO. 12, DECEMBER 2006

Correspondence to: Akash Jain (Telephone: 520-626-4309;Fax: 520-626-4063;E-mail: [email protected])

Journal of Pharmaceutical Sciences, Vol. 95, 2562–2618 (2006)� 2006 Wiley-Liss, Inc. and the American Pharmacists Association

THE MODEL

Equation

The melting point denotes the temperature atwhich a crystalline solid is transformed into aliquid. At the melting point, the free energy oftransition is equal to zero and the thermodynamicexpression for melting point is given by

Tm ¼ DHm

DSmð1Þ

where Tm¼melting point (K),D Hm¼ total phasechange enthalpy of melting (kJ/mol), DSm¼ totalphase change entropy of melting (J/K�mol).

Enthalpy of Melting

The enthalpy of melting is based on the sum ofintermolecular interactions and is therefore esti-mated by additive group contributions.

DHm ¼X

nimi þX

njmj ð2Þ

where ni¼number of times that group i appearsin a compound, nj¼number of times that proxi-mity factor j appears in a compound, mi¼contribution of group i to the enthalpy of melting(kJ/mol), mj¼ contribution of proximity factor j tothe enthalpy of melting (kJ/mol). Group contribu-tion values (mi and mj) are obtained by multiplelinear regression (SPSS Version 12.0).

Group Definition

The molecular fragmentation scheme for calculat-ing the enthalpy of melting is based on the conceptof an isolating carbon. This concept was intro-duced by Hansch15 and has been successfully usedin the fragmentation scheme of ClogP.16 Anisolating carbon is a carbon that is not doubly ortriply bonded to a hetero atom. Each molecularfragment is defined as the smallest group of atoms(consisting of all carbons, hydrogen, and heteroatoms, including their nonbonded electrons) thatare not separated by an isolating carbon. The useof this concept allows us to identify a wide array ofmolecular fragments ranging from single atomsto large polyatomic groups. For example, singleatoms like C, N, O and small functionalities like�CH3 and �NH2 are defined as individual groups.Fragments like >SO2NHC(––O)NH� of the sulfo-nylureas and �C(––O)NHC(––O)NHC(––O)� of thebarbiturates are also individual groups because

there are no isolating carbons in these fragments,as seen in Figure 1a and b. Based on thisdefinition, 128 groups are identified in thisdataset of 2230 compounds.

Group Environment

The molecular environment of each constituentfragment plays an important role in determiningits contribution to the total enthalpy of meltingof a compound. The eight descriptors used todescribe the different molecular environment arelisted below:

� X—a group attached only to sp3 hybrid atoms.� Y—a group attached to one, and only one, sp2

hybrid atom.� YY—a group attached to two sp2 hybrid

atoms.� ar—atoms and groups in an aromatic ring.� br—atom joining two aromatic rings.� bp—biphenyl carbon.� ring—atom and groups in an aliphatic ring.� fus—atom joining two aliphatic rings.

Figure 1. (a) Sulfonylureas; (b) Barbiturates.

ESTIMATION OF MELTING POINTS 2563

DOI 10.1002/jps JOURNAL OF PHARMACEUTICAL SCIENCES, VOL. 95, NO. 12, DECEMBER 2006

A pictorial representation of these molecularenvironments is shown in Figure 2.

Proximity Factors

In addition to the various molecular fragments,proximity factors for intramolecular hydrogenbonding, geminal halogen atoms, and �NH2 and�OH groups on secondary and tertiary carbonsare included in an enthalpy calculation.

Some ortho disubstituted aromatic compoundscan form intramolecular hydrogen bonds. Anintramolecular hydrogen bond would reduce theinteraction of a molecule with its neighboringmolecules, resulting in a reduced enthalpy ofmelting and melting point. The proximity factorsIHB5, IHB6, and IHB7 are included in our model to

account for five, six, or seven member intramole-cular hydrogen bonded ring formation as shown inFigure 3. Also shown in the figure is the possibilityof a four member intramolecular hydrogen-bondedring. But such ring formation is highly unlikelybecause there are greater chances of reinforcedintermolecular hydrogen bonding resulting indimerization.17 Therefore, IHB4 was not consid-ered in our study. In fact the reinforced hydrogenbonding effect is incorporated in the group con-tribution values of �COOH and �CONH groups.

Three proximity factors are included in themodel to account for geminal halogen atoms. Asingle sp3 carbon atom containing two, three, orfour halogen atoms tends to have a reducedenthalpy contribution. This is probably due to therepulsion between the halogen atoms. G2, G3, and

Figure 2. Molecular environment descriptors in the fragmentation scheme.

Figure 3. Intramolecular hydrogen bonding patterns.

2564 JAIN AND YALKOWSKY

JOURNAL OF PHARMACEUTICAL SCIENCES, VOL. 95, NO. 12, DECEMBER 2006 DOI 10.1002/jps

G4 are the proximity factors representing a sp3

carbon containing two, three, or four halogenatoms, respectively. Similar proximity factors areincluded for the steric effects that are associatedwith �OH and �NH2 groups on secondary andtertiary carbons.

Entropy of Melting

Unlike the enthalpy of melting, the entropy ofmelting is not an additive constitutive property.The total entropy of melting is related to twononadditive molecular properties, rotationalsymmetry and flexibility. A number ofapproaches have been used in the past forestimating the total entropy of melting of organiccompounds. According to Walden’s rule, theentropy of melting for aromatic compounds withlittle flexibility (e.g., biphenyl) is constant with avalue of 56.5 J/K�mol. Richard’s rule states thatthe entropy of melting is constant for smallspherical compounds (e.g., methane and neon)with a value of 10.5 J/K�mol. A large number ofcompounds do not belong to either of the abovecategories and hence, could not be reasonablyestimated. To obtain better predictions of entropyof melting, Eq. 3 was developed by Dannenfelser18

based on the observations of Bondi19 that thetotal entropy of melting of a compound is the sumof its positional, rotational, and conformationalcomponents. Considering the very small volumechange associated with melting, the entropy ofmelting of an organic molecule is primarily thesum of its rotational and conformational entro-pies. Eq. 3 provides accurate entropy of meltingpredictions20 because it accounts for these twocomponents.

DSm ¼ 50 � 8:314 ln s þ 7:382t ð3Þ

where s¼ rotational symmetry number,t¼flexibility number or the effective number oftorsional angles. These are properties of thewhole molecule and are not equal to the sum ofthe properties of the molecular fragments. Theyaccount for the changes in geometrical restrictionthat accompany the process of melting.

The rotational symmetry number accounts forthe likelihood of a molecule being properlyoriented for incorporation into the crystal lattice.It is defined as the number of positions into whicha molecule can be rotated that are identical to areference position.18 It is a measure of theprobability of a molecule being properly orientedfor incorporation into the crystal lattice. The

rotational symmetry number is an importantparameter for predicting melting points of iso-mers. For example, the more symmetric anthra-cene melts nearly 1208 higher than its lesssymmetrical isomer phenanthrene. By assigningdifferent rotational symmetry numbers forphenanthrene (s¼ 2) and anthracene (s¼ 4),the model accounts for this large difference inmelting points.

The molecular flexibility accounts for the like-lihood of the molecule being in the proper con-formation for incorporation into the crystal lattice.Dannenfelser18 showed that the flexibility numberfor a compound is calculated using the followingsemiempirical equation:

t ¼ SP3 þ 0:5SP2 þ 0:5RING � 1 ð4Þ

where SP3¼P

Nonring (CH2, CH, C, NH, N, O, S),SP2¼

PNonring (––CH, ––C, ––N, C––O), Ring¼P

Independent single, fused, or conjugated aro-matic ring systems. For aliphatic cyclic com-pounds, such as cyclohexane, the �1 in Eq. 4 isreplaced by �3. Further details for calculatingrotational symmetry number and molecular flex-ibility are available in our previous work.20

RESULTS AND DISCUSSION

As described in Eq. 1, the melting points areestimated from the ratio of the enthalpy andentropy of melting. Multiple linear regression forthe enthalpic contribution values of 2230 com-pounds gives an R-squared value of 0.993 and astandard error of 2.91 kJ/mol. Two hundred nineenthalpic contribution values are obtained forthe groups and their molecular environment andthe proximity factors. Appendix I gives a list ofall the molecular fragments and proximity factorsalong with their group contribution values. Eachrow represents a group and each column repre-sents the group environment.

A complete list of the 2230 organic compoundsalong with their observed and predicted enthalpiesof melting, entropies of melting and melting pointsis provided in Appendix II. The compounds arearranged in alphabetical order.

The average absolute error is 30.18 for meltingpoints ranging from 85.5 K to 710.5 K. Figure 4shows a plot of predicted versus observed meltingpoints for the entire dataset. The narrow distribu-tion of values along the line of identity suggests anaccurate prediction using the proposed model.Most of the values are overlapping because of the



large number of observations in the study. Figure 5shows the error distribution obtained in correlat-ing the experimental and predicted melting points.The distribution is fairly symmetrical with a veryfew outliers. Table 1 gives a frequency distributionof the average absolute errors in melting pointprediction. Only 2% of the compounds haveaverage absolute errors greater than 1008. Notethat a 1008 error corresponds to a 10-fold error incalculated solubility by Yalkowsky’s GeneralSolubility Equation.21

A threefold crossvalidation was performed onthe database to validate the prediction ability of

this method. For each validation, approximately 1/10th of the data were selected at random (RANDfunction, Microsoft Excel 2000) and used as thetest set. The remaining data were used as thetraining set to generate the group contributionvalues. Average absolute errors were calculatedfor each pair of test and training sets. The resultsfor crossvalidation are listed in Table 2, where Nrepresents the number of compounds in eachset. The similarity of the absolute errors for thetest and training sets and the overall absoluteerror strongly validates the predictability ofthis method.

The accuracy of melting point predictionsobtained with the proposed model is attributedmainly to the separate calculation of the enthalpyand entropy of melting. This is a distinct advan-tage over group contribution methods that areincapable of accounting for the effect of symmetryand flexibility. The chemical diversity of over 2000compounds studied illustrates the fact thatthis model has wide applicability. It gives meltingpoint predictions ranging over nearly nineorders of magnitude with an average absoluteerror of 308.

In addition, we are able to predict meltingpoints of complex structures including manydrugs, steroids, herbicides, and pesticides. Theidentification and inclusion of large, complexmolecular fragments using the isolating carbon

Figure 4. Observed versus predicted melting pointsfor 2230 organic compounds.

Figure 5. Error distribution in melting point predic-tion using the proposed model.

Table 1. Frequency Distribution of the AverageAbsolute Errors in Melting Point Prediction

Average Absolute ErrorNumber ofCompounds

Cumulative% Total

Below 308 1320 59308–608 630 87608–908 211 97Above 908 69 100

Table 2. Crossvalidation of Proposed Method

Cross Validation

Training Set Test Set

AAE N AAE N

Round 1 29.98 2007 33.18 222Round 2 29.78 2007 37.28 218Round 3 30.08 2007 33.88 216

AAE, average absolute error in melting point prediction; N,number of compounds.



concept is a useful tool for calculating the enthalpyof melting and subsequently the melting pointsof these complex structures. Figures 6 and 7show the observed versus predicted meltingpoints of 152 drugs (including steroids) and 149environmental compounds, respectively. In bothcases, the distribution of values along the line ofidentity is narrow. The melting points of about75% of the drugs and 85% of the environmentalcompounds are off by less than 508. The proximity

factors for intramolecular hydrogen bonding,geminal halogen atoms, and �OH and �NH2

groups on secondary and tertiary carbons con-tribute to accurate enthalpy of melting andmelting point predictions. For example, as seenin Figure 8, a large improvement is observed in themelting point prediction of dinitramine whenproximity factors for intramolecular hydrogenbond and geminal halogens are included in theenthalpy calculation.

CONCLUSION

Melting points are predicted for a chemicallydiverse database of 2230 organic compounds withan average absolute error of 308. The proposedmodel provides an accurate and widely applicabletool for predicting melting points directly frommolecular structure.

SUPPORTING INFORMATION AVAILABLE

Appendix I gives a list of all the molecularfragments and proximity factors along with theirgroup contribution values used in the calculationof enthalpy of melting. A tabulation of theobserved and predicted enthalpies of melting,entropies of melting and melting points for theentire dataset used in this study is provided inAppendix II.

Figure 6. Observed versus predicted melting pointsfor 152 drugs (including steroids) in the database.

Figure 7. Predicted versus observed melting pointsfor 149 environmental compounds included in thedatabase.

Figure 8. Proximity factors for intramolecularhydrogen bonding and geminal fluorine atoms indinitramine.



APPENDIX

Appendix I. A List of Molecular Fragments and Proximity Factors Along With Their Enthalpy ContributionValues

Groups All YY Y X ar br bp ring fus

�CH3 — — 3.24 1.76 — — — — —�CH2 — 2.09 2.10 2.95 — — — 2.33 —––CH2 — — 1.30 — — — — — —>CH� — �0.30 0.67 �0.47 1.59 — — �0.08 �1.80––CH� — — 2.67 �0.67 — — — 1.54 —:CH — — 4.44 — — — — — —>C< — �3.02 0.43 1.19 �0.86 0.18 �0.58 �1.93 �2.28––C< — �3.68 — �1.60 — — — �0.21 �2.28––C–– — 0.46 — — — — — — —�C: — — 0.65 �1.59 — — — — —�F — — 2.47 2.03 — — — — —�Cl — — 3.48 3.85 — — — — —�Br — — 4.47 4.67 — — — — —�I — — 5.43 6.58 — — — — —>N� — �8.66 1.67 1.25 2.39 1.90 — 0.34 —�O� — 1.67 4.55 1.57 1.68 — — 4.32 —�S� — 1.08 4.09 2.81 3.19 — — 6.79 —�CN — — 6.58 6.09 — — — — —>C(––O) — 0.38 3.38 2.35 4.93 — — 4.28 —>NH — 6.90 6.14 4.71 8.28 — — 3.38 —�N––N� — 1.63 — — 2.82 — — — —�NO� — — — — 3.29 — — — —�NS� — — — — 5.64 — — — —�OH — — 6.16 5.21 — — — — —�SH — — 4.34 1.85 — — — — —>S(––O) 6.42 — — — — — — — —�P(––O)< �3.59 — — — — — — — —�SS� 4.80 — — — — — — — —�N2S� — — — — 8.04 — — — —�NH2 — — 5.96 4.14 — — — — —�NO2 — — 5.89 4.86 — — — 9.34 —�SO2- — — 4.21 8.06 — — — �2.84 —�SO3- 4.15 — — — — — — — —�C(––O)O� — — 6.05 4.04 7.95 — — 7.15 —�CH––N �2.13 — — — — — — — —�CH––O — — 5.88 5.54 — — — — —�C(––O)N< — — 0.19 3.51 — — — 8.80 —�SS(––O)� 12.90 — — — — — — — —�N(––O)––N� 4.72 — — — — — — — —>NNH� 7.33 — — — 11.95 — — — —>NNH2 7.28 — — — — — — — —>NN––O 7.17 — — — — — — — —>NNO2 8.11 — — — — — — — —�OC:N� 7.95 — — — — — — — —�ONO2 7.44 — — — — — — — —N:CC:N 10.86 — — — — — — — —>NCH––O 7.91 — — — — — — — —�OCH––O 4.21 — — — — — — — —�NH2C:N 9.80 — — — — — — — —

(Continued)



Appendix I. (Continued )


�NHNH� 11.93 — — — — — — — —�NHNH2 8.96 — — — — — — — —�NHNO2 11.91 — — — — — — — —�NN(R)C(––O)� — — — — 13.06 — — — —�NNN(R)C(––O)� — — — — 4.61 — — — —�NN(R)NN� — — — — 8.03 — — — —�NNNNH� — — — — 16.82 — — — —>C––NOH 6.06 — — — — — — — —�CH––NO� — — — — — — — 6.78 —�CH––NOH 9.65 — — — — — — — —�C(––O)OH — — 12.15 9.91 — — — — —�C(––O)Cl 5.45 — — — — — — — —�C(––O)C(––O)� 6.85 — — — — — — — —�CH––N�N––CH� 6.75 — — — — — — — —�C(––O)NH� — — 10.59 11.14 9.63 — — 14.05 —�C(––O)NH2 — — 12.90 12.92 — — — — —�C(––S)NH2 16.04 — — — — — — — —�NHC(––O)NH� 17.57 — — — — — — — —�NHC(––S)NH� 20.23 — — — — — — — —�NHCONH2 17.57 — — — — — — — —NH2C(––O)NH2 18.06 — — — — — — — —NH2C(––S)NH2 21.61 — — — — — — — —>NC(––O)N< 5.81 — — — — — — 4.37 —>NC(––O)NH� 13.52 — — — — — — — —>NC(––O)NH2 16.92 — — — — — — — —�OC(––O)N< 7.58 — — — — — — — —�OC(––O)NH� 12.48 — — — — — — 23.87 —�OC(––O)NH2 15.42 — — — — — — — —�SC(––O)N< 6.82 — — — — — — — —�SC(––O)S� — — — — 9.53 — — — —�SO2N< 6.05 — — — — — — — —�SO2NH� 9.06 — — — — — — — —�SO2NH2 4.66 — — — — — — — —�C(––O)NHN< 16.68 — — — — — — — —�C(––O)N(NH2)� — — — — 9.16 — — — —�OC(––O)O� — — — — — — — 11.78 —�ONHC(––O)� 12.53 — — — — — — — —�OC(––O)C(––O)O� 13.91 — — — — — — — —�C(––O)OC(––O)� 1.07 — — — — — — 9.92 —�C(––O)N(R)C(––O)� 5.90 — — — — — — — —�C(––O)NHC(––O)� 10.46 — — — — — — — —�C(––O)N(S(R))C(––O)� 9.67 — — — — — — — —�C(––O)NHC(––O)NHC(––O)� 23.10 — — — — — — — —�C(––O)N(-)SO2NH� 12.39 — — — — — — — —

10.36 — — — — — — — —

(Continued)





15.87 — — — — — — — —

22.51 — — — — — — — —

18.52 — — — — — — — —

18.17 — — — — — — — —

19.24 — — — — — — — —

�NHC(––O)CH––NOH 21.70 — — — — — — — —�NHC(––O)N(R)O� 13.67 — — — — — — — —>NC(––O)N(R)C(––O)� 9.87 — — — — — — — —�NHC(––O)NRC(––O)� 11.98 — — — — — — — —�NHC(––O)NHC(––O)� 17.42 — — — — — — — —�NHC(––O)ON––C< 12.59 — — — — — — — —�NHC(––O)ON––CH� 19.15 — — — — — — — —�NHC(––O)ON––C(-)S� 19.93 — — — — — — — —�NHC(––O)ON––C(S)C(––O)N< 25.39 — — — — — — — —

(Continued)





15.54 — — — — — — — —

5.12 — — — — — — — —

14.66 — — — — — — — —

10.43 — — — — — — — —

7.41 — — — — — — — —

7.83 — — — — — — — —

4.65 — — — — — — — —

10.30 — — — — — — — —

7.22 — — — — — — — —

(Continued)





9.29 — — — — — — — —

11.07 — — — — — — — —

6.95 — — — — — — — —

2.29 — — — — — — — —

6.50 — — — — — — — —

�SC(––O)N(R)N� — — — — 8.21 — — — —�SO2NHC(R)––N� 10.93 — — — — — — — —�SO2NHCH––N� 20.58 — — — — — — — —�SO2NHC(––O)� 12.97 — — — — — — — —�SO2NHC(––O)NH� 14.71 — — — — — — — —�SO2NHC(––O)NHN< 21.56 — — — — — — — —

Proximity factorsIHB5 �0.19 — — — — — — — —IHB6 �1.30 — — — — — — — —IHB7 �0.64 — — — — — — — —G2 �1.02 — — — — — — — —G3 �4.64 — — — — — — — —G4 �7.50 — — — — — — — —28 OH 5.16 — — — — — — — —38 OH 4.25 — — — — — — — —28 NH2 7.16 — — — — — — — —38 NH2 3.54 — — — — — — — —

Note: In the table, R represents an alkyl linkage.

Appendix II.

Name

DHm (kJ/mol) DSm (J/K �mol) Tm (K)

obs pred obs pred obs pred

(þ)2-butanol 6.0 11.2 33.8 57.4 177.4 194.5(þ)a-(3-benzoylphenyl)propionic acid 28.2 23.5 76.8 57.4 367.4 409.1(2,4,5-trichlorophenoxy)acetic acid 38.0 26.7 88.1 64.8 431.2 412.6(2,4-dichlorophenoxy)acetic acid 35.3 25.7 85.6 64.8 412.5 396.7(4-chloro-2-methylphenoxy)acetic acid 30.0 25.5 76.3 64.8 392.9 393.1(4-chloro-o-tolyloxy)acetic acid 30.0 25.5 76.3 64.8 392.9 393.1

(Continued)



Appendix II. (Continued )

Name



(d) 1,2-dibromoacenaphthene 26.4 19.4 63.4 44.3 416.0 438.6(d) 1,2-dichloroacenaphthene 21.3 17.8 56.9 44.3 375.0 401.6(d) 1,2-diphenyl-1,2-dihydroxyethane 34.3 25.8 81.6 64.8 420.5 398.8(d) 2-(1-naphthoxy)propionamide 38.1 30.5 80.1 64.8 475.0 471.2(D) 2-(2-chloro-3-methylphenoxy)propionic acid 22.2 25.8 61.7 64.8 359.5 398.3(d) 2-(m-chlorophenoxy)propanoic acid 29.7 25.0 80.8 64.8 367.5 386.0(d) 2-(o-chlorophenoxy)propanoic acid 26.8 25.0 72.6 64.8 369.0 386.0(d) 2-(p-bromophenoxy)propanoic acid 27.6 26.0 72.7 64.8 380.0 401.3(d) 2-(p-methoxyphenyl)propiophenone 21.8 22.9 66.7 64.8 326.0 353.1(d) 2-(p-nitrophenoxy)propanoic acid 20.9 27.4 57.8 64.8 362.0 423.2(d) 2,3-dibromo-1,4-butanediol 33.9 24.7 87.3 72.1 388.2 342.6(d) 2-phenoxypropionic acid 22.6 24.0 62.9 64.8 359.0 370.1(d) 3-(m-bromophenyl)-3-hydroxypropanoic acid 23.9 26.9 68.1 64.8 350.0 415.9(d) 3-(m-chlorophenyl)-3-hydroxypropanoic acid 28.0 26.0 76.2 64.8 368.0 400.7(d) 3-(m-fluorophenyl)-3-hydroxypropanoic acid 24.3 24.9 78.0 64.8 311.0 385.1(d) 3-(o-fluorophenyl)-3-hydroxypropanoic acid 22.6 24.9 64.9 64.8 348.0 385.1(d) 3-(p-bromophenyl)-3-hydroxypropanoic acid 35.6 26.9 89.3 64.8 398.0 415.9(d) 3-(p-chlorophenyl)-3-hydroxypropanoic acid 28.0 26.0 72.8 64.8 385.0 400.7(d) 3-(p-fluorophenyl)-3-hydroxypropanoic acid 31.0 24.9 81.3 64.8 381.0 385.1(d) 3-hydroxy-3-phenylbutyric acid 22.6 25.5 63.3 64.8 357.0 394.2(d) 3-hydroxy-3-phenylvaleric acid 31.0 28.5 81.7 72.1 379.0 394.7(d) 3-phenyl-3-hydroxy-2,2-dimethylpropanoic acid 39.8 26.8 92.2 64.8 431.0 413.4(d) 3-phenyl-3-hydroxypropanoic acid 32.6 24.9 83.5 64.8 391.0 384.8(d) Dimethyl diacetyltartrate 29.3 27.5 77.7 101.7 377.2 270.4(d) Dimethyl tartrate 17.4 23.1 53.9 79.5 322.2 290.0(d) Malic acid 23.0 27.6 61.2 64.8 376.0 425.5(d) Mandelic acid 26.4 21.9 64.9 57.4 406.0 380.9(d) Methylenebisthiopropionic acid 22.6 33.3 63.6 86.9 355.0 382.7(d) m-fluoromandelic acid 24.3 21.9 61.6 57.4 394.0 381.2(d) o-chloromandelic acid 24.7 22.9 62.9 57.4 392.5 398.8(d) o-fluoromandelic acid 20.9 21.9 57.6 57.4 363.0 381.2(d) p-chloromandelic acid 23.0 22.9 58.4 57.4 394.0 398.8(d) p-fluoromandelic acid 30.5 21.9 71.7 57.4 426.0 381.2(dl) 1,2-dibromoacenaphthene 25.1 19.4 63.2 44.3 397.0 438.6(dl) 1,2-dichloroacenaphthene 20.5 17.8 60.5 44.3 339.0 401.6(dl) 1,2-diphenyl-1,2-dihydroxyethane 31.4 25.8 79.8 64.8 393.0 398.8(dl) 2-(1-naphthoxy)propionamide 37.7 30.5 84.6 64.8 445.0 471.2(dl) 2-(2-chloro-3-methylphenoxy)propionic acid 30.5 25.8 78.0 64.8 391.5 398.3(dl) 2-(m-chlorophenoxy)propanoic acid 33.1 25.0 85.6 64.8 386.0 386.0(dl) 2-(o-chlorophenoxy)propanoic acid 32.2 25.0 83.0 64.8 388.0 386.0(dl) 2-(p-bromophenoxy)propanoic acid 31.8 26.0 82.6 64.8 385.0 401.3(dl) 2-(p-methoxyphenyl)propiophenone 26.4 22.9 74.7 64.8 353.0 353.1(dl) 2-(p-nitrophenoxy)propanoic acid 32.2 27.4 78.3 64.8 411.4 423.2(dl) 2,3-dibromo-1,4-butanediol 29.3 24.7 80.6 72.1 363.2 342.6(dl) 2-phenoxypropionic acid 33.1 24.0 85.2 64.8 388.0 370.1(dl) 3-(m-bromophenyl)-3-hydroxypropanoic acid 26.8 26.9 76.7 64.8 349.0 415.9(dl) 3-(m-chlorophenyl)-3-hydroxypropanoic acid 23.9 26.0 70.1 64.8 340.0 400.7(dl) 3-(m-fluorophenyl)-3-hydroxypropanoic acid 20.5 24.9 70.7 64.8 290.0 385.1(dl) 3-(o-fluorophenyl)-3-hydroxypropanoic acid 27.2 24.9 79.5 64.8 342.0 385.1(dl) 3-(p-bromophenyl)-3-hydroxypropanoic acid 28.9 26.9 77.8 64.8 371.0 415.9(dl) 3-(p-chlorophenyl)-3-hydroxypropanoic acid 29.7 26.0 83.2 64.8 357.0 400.7

(Continued)




Name



(dl) 3-(p-fluorophenyl)-3-hydroxypropanoic acid 27.6 24.9 76.3 64.8 362.0 385.1(dl) 3-hydroxy-3-phenylbutyric acid 19.7 25.5 59.6 64.8 330.0 394.2(dl) 3-hydroxy-3-phenylvaleric acid 35.2 28.5 89.2 72.1 394.0 394.7(DL) 3-methylnonane 18.7 22.5 99.2 94.3 188.5 238.7(dl) 3-phenyl-3-hydroxy-2,2-dimethylpropanoic acid 37.2 26.8 91.5 64.8 407.0 413.4(dl) 3-phenyl-3-hydroxypropanoic acid 29.7 24.9 81.2 64.8 366.0 384.8(DL) 4-methylnonane 15.2 22.5 86.9 94.3 174.7 238.7(dl) dimethyl diacetyltartrate 25.9 27.5 73.0 101.7 355.2 270.4(dl) dimethyl tartrate 26.9 23.1 74.8 79.5 360.2 290.0(dl) malic acid I 33.5 27.6 83.4 64.8 402.0 425.5(dl) malic acid II 30.2 27.6 76.2 64.8 396.0 425.5(dl) mandelic acid 25.5 21.9 65.1 57.4 392.0 380.9(dl) menthol 10.3 16.7 34.0 72.1 301.2 231.6(dl) methylenebisthiopropionic acid 39.3 33.3 91.7 86.9 429.0 382.7(dl) m-fluoromandelic acid 24.7 21.9 66.7 57.4 370.0 381.2(dl) o-chloromandelic acid 20.1 22.9 56.0 57.4 358.5 398.8(dl) o-fluoromandelic acid 30.1 21.9 77.2 57.4 390.0 381.2(dl) p-chloromandelic acid 27.2 22.9 69.0 57.4 394.0 398.8(dl) p-fluoromandelic acid 29.3 21.9 72.7 57.4 403.0 381.2(l) menthol 11.9 16.7 37.6 72.1 316.2 231.6[(benzoylamino)oxy] acetic acid 31.5 31.6 75.5 75.8 416.9 416.91-(4-chlorophenoxy)-3,3-dimethyl-(1H,1,2,4-tria-

zol-1-yl)-2-butanone22.9 28.8 65.1 72.1 351.4 399.4

1-(methylamino)-9,10-anthracenedione 28.8 27.4 65.0 57.4 443.2 477.91-(o-chlorophenyl)thiourea 22.3 21.4 53.9 61.1 413.5 350.41,1-(2,2,2-trichloroethylidene)bis(4-chloroben-

zene)26.3 24.0 68.8 64.8 382.1 371.1

1,10-(2,2,2-trichloroethylidene-bis(4-methoxy)-benzene

27.5 29.7 76.2 79.5 360.6 373.3

1,10-(2,2-dichloroethylidene)bis(4-ethylbenzene) 23.3 22.9 70.4 79.5 331.6 288.01,10-(2,2-dichloroethylidenebis(4-chlorobenzene) 27.3 22.1 71.5 64.8 382.1 341.91,1-(di-p-chlorophenyl)-2-nitropropane 21.4 23.2 60.4 72.1 354.3 322.01,1,1,3-tetrachloropropane 12.7 17.9 53.4 57.4 237.7 311.11,1,1-trichloro-3,3,3-trifluoropropane 14.1 13.7 60.5 50.0 232.7 274.01,1,1-trichloroethane 10.1 9.9 42.2 40.9 240.1 241.31,1,1-trifluoro-3,3-dichloropropane 10.3 11.8 56.7 57.4 182.2 205.81,1,1-trifluoro-3-chloropropane 9.8 12.4 54.6 57.4 179.4 216.01,1,1-trifluoroethane 6.2 4.4 38.2 40.9 161.9 107.81,1,1-trifluoro-n-[2-methyl-4-(phenylsulphonyl)-

phenyl]methane sulfonamide31.8 27.7 76.0 64.8 418.4 427.2

1,1,1-trinitroethane 16.3 13.3 49.6 50.0 329.2 266.61,1,2,2-tetrachlorodifluoroethane 5.5 12.6 18.4 50.0 299.7 251.41,1,2,2-tetrachloroethane 9.7 12.4 42.1 57.4 230.8 216.61,1,2-tribromoethane 9.1 10.1 37.3 44.3 244.0 228.41,1,2-trichloroethane 11.4 13.0 48.0 57.4 237.1 226.81,1,2-trifluoro-1,2,2-trichloroethane 4.9 10.8 20.5 50.0 236.9 215.11,1,3,3-tetraethylurea 20.6 25.7 81.2 90.6 253.0 283.41,1,3-trimethylurea 14.3 19.7 41.5 61.1 344.4 322.61,10-decanediol 41.7 39.9 120.7 116.4 345.5 342.81,12-benzoperylene 17.4 20.8 31.3 44.3 554.2 470.71,1-bis(4-chlorophenyl)-2-nitrobutane 15.4 26.2 46.7 79.5 330.3 329.2

(Continued)




Name



1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene 23.6 16.9 65.3 44.3 360.4 381.51,1-dichloroethane 7.9 8.0 44.7 50.0 176.2 159.51,1-dichloroethene 6.5 6.9 43.1 44.3 150.9 156.21,1-dicyclohexyldodecane 44.4 53.9 147.5 160.7 300.6 335.41,1-diethylurea 20.4 26.9 59.5 68.5 342.3 392.31,1-difluoro-1-chloroethane 2.7 6.2 18.9 50.0 142.4 124.61,1-dimethyl-3-phenylurea 22.8 25.0 56.3 64.8 404.8 386.41,1-dimethylcyclohexane 11.4 13.2 47.4 72.1 239.8 183.61,1-dimethylcyclopentane 10.1 10.9 49.5 64.8 203.7 168.51,1-dimethylurea 29.1 21.0 64.1 53.7 454.0 390.31,1-diphenyldodecane 41.7 45.1 148.1 131.2 281.4 343.91,2,3,4,5,6,7,8-octahydroanthracene 20.9 22.5 60.4 64.8 345.4 347.81,2,3,4,5-pentahydroxypentane (D-Arabitol) 38.9 30.4 102.5 79.5 379.4 382.01,2,3,4,5-pentahydroxypentane (Ribitol) 37.6 30.4 100.3 79.5 374.7 382.01,2,3,4,5-pentahydroxypentane (Xylitol) 37.4 30.4 102.3 79.5 365.7 382.01,2,3,4-tetracarbomethoxybenzene 40.4 31.0 99.8 79.5 404.7 389.61,2,3,4-tetracarbomethoxynaphthalene 35.9 34.5 84.7 79.5 423.7 434.01,2,3,4-tetrachlorobenzene 17.0 13.7 53.1 44.3 320.0 308.51,2,3,4-tetrafluorobenzene 10.9 9.6 46.8 44.3 233.3 217.41,2,3,4-tetrahydronaphthlene 12.5 16.0 52.4 57.4 237.4 279.31,2,3,4-tetrahydroquinoline 11.8 17.1 40.7 57.4 290.0 297.61,2,3,4-tetrahydroxybutane 42.4 25.5 107.0 72.1 396.0 353.51,2,3,4-tetramethylbenzene 11.2 12.7 42.3 44.3 265.4 287.01,2,3,5-tetracarbomethoxybenzene 32.6 31.0 83.8 79.5 389.2 389.61,2,3,5-tetrachlorobenzene 19.0 13.7 58.7 44.3 323.9 308.51,2,3,5-tetrafluorobenzene 10.7 9.6 47.0 50.0 226.9 192.41,2,3,5-tetramethylbenzene 12.9 12.7 52.0 44.3 248.6 287.01,2,3,6,7,8-hexahydropyrene 23.5 21.4 57.7 44.3 407.7 483.41,2,3-tribromopropane 23.8 19.4 82.2 64.8 289.4 300.21,2,3-tricarbomethoxybenzene 32.7 27.0 87.0 79.5 375.7 339.71,2,3-tricarbomethoxynaphthalene 23.7 29.2 65.3 72.1 362.7 404.01,2,3-trichlorobenzene 20.5 12.6 62.7 44.3 326.9 285.21,2,3-trihydroxybenzene 18.6 20.7 45.6 44.3 407.2 466.91,2,3-trihydroxypropane 18.3 21.1 62.4 64.8 293.0 325.21,2,3-trimethylbenzene 10.2 11.9 41.0 44.3 247.8 269.21,2,4,5,8,9-tribenzopyrene 28.8 27.5 47.4 44.3 608.0 622.31,2,4,5-tetrabromobenzene 28.2 17.6 62.3 38.5 453.1 457.11,2,4,5-tetracarbomethoxybenzene 35.7 31.0 85.7 79.5 416.7 389.61,2,4,5-tetracarbomethoxynaphthalene 36.4 34.5 83.1 79.5 438.2 434.01,2,4,5-tetrachloro-3-nitrobenzene 19.5 17.1 52.1 50.0 373.3 341.71,2,4,5-tetrachlorobenzene 24.1 13.7 57.2 38.5 421.2 354.51,2,4,5-tetrafluorobenzene 15.1 9.6 54.3 38.5 277.0 249.91,2,4,5-tetramethylbenzene 20.9 12.7 59.3 38.5 352.4 329.91,2,4-triazole 16.1 17.5 40.9 50.0 393.5 350.51,2,4-tricarbomethoxynaphthalene 32.1 29.2 81.5 72.1 393.7 404.01,2,4-trichloro-5-((4-chlorophenyl)sulfonyl)ben-

zene28.9 22.5 68.9 50.0 419.9 450.0

1,2,4-trimethylbenzene 13.2 11.9 57.5 50.0 229.3 238.21,2,5,6-tetracarbomethoxynaphthalene 42.1 34.5 89.5 79.5 470.2 434.01,2,5-tricarbomethoxynaphthalene 25.5 29.2 70.2 72.1 363.0 404.01,2,6,7-tetracarbomethoxynaphthalene 34.2 34.5 84.0 79.5 407.2 434.01,2,6-tricarbomethoxynaphthalene 35.9 29.2 86.2 72.1 416.7 404.0

(Continued)




Name



1,2,7,8-tetrahydroxyoctane 36.7 37.5 104.2 101.7 352.2 368.71,2,7-tricarbomethoxynaphthalene 36.1 29.2 84.5 72.1 427.2 404.01,2,8-tricarbomethoxynaphthalene 24.8 29.2 67.6 72.1 366.7 404.01,2:3,4-dibenzanthracene 25.8 23.7 46.6 44.3 553.5 534.51,2:3,4-dibenzopyrene 24.7 24.0 49.2 50.0 501.2 480.11,2:4,5-dibenzopyrene 30.5 24.0 58.6 50.0 520.2 480.11,2:5,6-dibenzanthracene 31.2 23.7 57.3 44.3 544.2 534.51,2-benzacenaphthene (fluoranthene) 18.7 16.9 48.9 50.0 383.4 338.91,2-benzanthracene 21.4 20.1 49.2 50.0 434.3 402.51,2-benzofluorene 22.2 19.0 48.0 50.0 462.8 380.81,2-benzopyrene 19.1 20.5 42.0 44.3 454.4 462.71,2-bromochlorobenzene 12.4 12.6 47.5 50.0 260.6 251.61,2-bromoiodobenzene 14.4 14.5 49.0 50.0 294.2 290.61,2-butadiene 7.0 4.3 50.8 25.2 136.9 172.11,2-chloronitrobenzene 19.1 14.0 61.9 50.0 308.2 280.01,2-diamino-2-methylpropane 18.9 15.3 73.8 57.4 256.1 267.41,2-diaminopropane 18.5 15.5 78.2 57.4 236.5 270.91,2-dibenzoylethane 39.6 25.1 94.6 64.8 418.6 388.01,2-dibromo-1,1-difluoroethane 8.3 12.9 40.2 57.4 206.3 224.91,2-dibromobenzene 12.6 13.6 45.9 44.3 275.0 306.61,2-dibromoethane 13.1 15.2 46.4 57.4 283.0 265.61,2-dibromotetrafluoroethane 7.0 10.6 43.2 57.4 162.8 184.21,2-dicarbomethoxybenzene 17.0 20.3 61.8 68.5 274.2 295.91,2-dicarbomethoxynaphthalene 27.6 23.8 77.1 64.8 358.2 367.31,2-dichlorobenzene 12.9 11.6 50.4 44.3 256.5 262.01,2-dichloroethane 8.8 13.6 37.2 57.4 237.2 237.01,2-dichloropropane 6.4 11.9 37.1 57.4 172.7 208.11,2-dichloro-tetrafluoroethane 7.0 8.9 39.0 50.0 180.6 178.71,2-dicyanobenzene 20.0 17.8 48.3 44.3 414.1 402.31,2-difluoro-2,2-dichloroethane 8.2 11.3 50.2 50.0 163.0 225.31,2-difluorobenzene 11.1 9.6 48.9 44.3 226.0 216.51,2-dihydro-6-neopentyl-2-oxonicotinic acid 19.3 26.9 41.2 57.4 469.2 469.21,2-dihydroxybenzene 22.0 16.6 58.4 44.3 376.9 374.51,2-diiodobenzene 14.0 15.5 47.2 44.3 296.6 350.21,20-dinaphthylmethane 30.5 23.3 82.6 57.4 369.6 406.41,2-dinitrobenzene 22.8 16.4 57.7 44.3 396.1 370.71,2-diphenyl-2-(N-piperidinyl)-1-ethanone 33.9 29.2 97.2 83.2 349.2 351.51,2-diphenylethane 25.4 18.4 78.3 64.8 324.3 283.61,2-pentadiene 7.6 4.9 55.6 53.7 135.9 92.11,3,3-trinitroazetidine 30.3 20.6 80.7 57.4 375.5 358.41,3,5,5-tetranitro-1,3-diazacyclohexane 29.4 31.0 68.3 72.1 430.0 429.71,3,5,7-tetroxane 22.6 26.6 58.7 86.9 385.0 306.01,3,5-tri-a-naphthylbenzene 42.3 35.7 89.5 72.1 472.0 494.81,3,5-tricarbomethoxynaphthalene 25.9 29.2 64.3 72.1 402.7 404.01,3,5-trichloro-2,4,6-trifluorobenzene 19.8 12.7 59.2 35.1 335.0 361.11,3,5-trichlorobenzene 18.2 12.6 54.1 35.1 336.7 359.21,3,5-trimethylbenzene 9.5 11.9 41.6 35.1 228.4 339.01,3,5-trinitro-1,3,5-triazacyclohexane 37.7 31.3 78.8 72.1 478.2 434.01,3,5-trinitrobenzene 16.7 19.8 43.9 50.0 380.3 396.81,3,5-trinitroso-1,3,5-triazacyclohexane 22.0 28.5 58.5 72.1 376.0 394.91,3,5-trioxane 15.1 19.9 45.3 72.1 333.4 276.51,3,5-triphenylbenzene 33.4 25.1 74.9 57.4 446.0 437.6

(Continued)




Name



1,3,6-trimethyluracil 21.2 18.7 55.1 50.0 384.5 374.81,3,7-tricarbomethoxynaphthalene 37.2 29.2 83.3 72.1 446.7 404.01,3,7-trichlorodibenzodioxin 30.8 19.9 73.0 50.0 421.7 397.41,3,8-tricarbomethoxynaphthalene 27.7 29.2 71.4 72.1 388.2 404.01,3-bromochlorobenzene 12.3 12.6 48.8 50.0 252.0 251.61,3-bromoiodobenzene 12.2 14.5 43.0 50.0 282.5 290.61,3-butadiene 8.0 7.9 48.6 44.3 164.2 179.41,3-cyclohexadiene 4.2 10.8 26.1 57.4 161.0 188.21,3-dibromobenzene 13.2 13.6 49.6 44.3 266.3 306.61,3-dibromopropane 14.6 18.2 61.4 64.8 238.6 280.81,3-dibutylurea 27.2 38.8 78.5 105.4 346.9 368.11,3-dicarbomethoxybenzene 25.3 20.3 74.2 68.5 341.2 295.91,3-dicarbomethoxynaphthalene 30.5 23.8 80.5 64.8 378.7 367.31,3-dichlorobenzene 12.6 11.6 50.9 44.3 248.4 262.01,3-dicyanopropane 12.6 19.3 51.6 64.8 244.2 298.41,3-diethylurea 14.3 27.0 37.4 75.8 383.4 355.91,3-difluorobenzene 9.4 9.6 46.1 44.3 204.0 216.51,3-dihydroxybenzene 20.1 17.0 52.5 44.3 382.6 383.11,3-diiodobenzene 15.9 15.5 51.8 44.3 307.4 350.21,3-dimethyluracil 14.6 16.6 36.7 50.0 398.0 331.51,3-dimethylurea 13.9 21.1 36.5 61.1 381.0 345.41,3-dinitro-1,3-diazacycloheptane 24.9 29.1 66.6 72.1 374.0 403.31,3-dinitro-1,3-diazacyclohexane 19.3 25.5 54.5 72.1 354.0 353.91,3-dinitro-1,3-diazacyclopentane 25.5 24.4 62.3 64.8 410.0 377.31,3-dinitro-5-nitroso-1,3,5-triazacyclohexane 26.0 30.4 58.2 72.1 446.0 421.01,3-dinitrobenzene 17.4 16.4 47.8 50.0 363.2 328.11,3-dioxolane 9.9 15.6 56.1 64.8 175.9 241.31,3-diphenylacetone 20.2 20.7 65.8 64.8 307.2 319.61,3-diphenylurea 34.6 31.7 67.6 64.8 512.0 490.11,3-dithiane 15.2 22.9 46.5 72.1 327.2 317.41,3-nitrochlorobenzene 19.4 14.0 61.0 50.0 317.6 280.01,4,5,8-tetracarbomethoxynaphthalene 36.1 34.5 75.6 79.5 477.2 434.01,4,5-tricarbomethoxynaphthalene 26.5 29.2 65.9 72.1 402.2 404.01,4,6-tricarbomethoxynaphthalene 30.2 29.2 73.8 72.1 409.2 404.01,4-[bis[(4-methylphenyl)amino]-9,10-anthrace-

nedione36.6 32.6 74.5 64.8 491.2 502.6

1,4-bis(diphenylphosphino)butane 45.3 49.4 111.6 123.8 405.9 399.21,4-bis(phenylglyoxaloyl)benzene 32.3 32.5 76.0 79.5 425.1 408.71,4-bis-[4-(40-n-butylbiphenyl)]butane 37.7 49.3 81.3 123.8 464.2 397.81,4-bromochlorobenzene 18.8 12.6 55.5 44.3 337.8 284.31,4-bromoiodobenzene 19.1 14.5 52.7 44.3 363.3 328.41,4-cyclohexadiene 6.5 10.8 29.2 44.3 224.0 244.11,4-cyclohexanedione 17.2 17.9 49.3 64.8 348.2 276.01,4-diamino-2-methoxyanthraquinone 35.3 31.6 68.5 57.4 515.2 550.01,4-diaminoanthraquinone 24.2 27.7 50.0 44.3 484.2 626.11,4-dibromobenzene 20.0 13.6 55.7 38.5 360.1 352.41,4-dicarbomethoxybenzene 32.1 20.3 77.5 68.5 413.8 295.91,4-dicarbomethoxynaphthalene 20.4 23.8 60.0 64.8 340.2 367.31,4-dichloro-2,5-dimethoxybenzene 27.6 19.3 68.2 61.1 403.9 316.11,4-dichlorobenzene 18.2 11.6 55.7 38.5 326.0 301.11,4-dihydroxybenzene 27.0 17.0 59.5 38.5 453.0 440.31,4-dihydroxybutane 18.7 22.2 63.7 72.1 293.6 307.9

(Continued)




Name



1,4-diiodobenzene 22.4 15.5 55.6 38.5 402.0 402.51,4-dimethylnaphthalene 10.6 14.6 37.9 44.3 279.9 331.01,4-dinitrobenzene 28.1 16.4 63.0 38.5 446.7 426.11,4-dioxane 15.2 18.0 53.5 72.1 284.1 248.91,4-dioxane-2,5-dione 16.9 19.0 47.4 50.0 356.2 379.41,4-di-tert-butylbenzene 22.5 16.1 65.8 50.0 341.5 321.21,4-dithiane 21.6 22.9 56.2 72.1 384.6 317.41,4-nitrochlorobenzene 11.9 14.0 33.4 44.3 354.6 316.31,4-pentadiene 6.1 3.4 49.4 57.4 124.3 58.51,5-cyclooctanedione 11.9 22.5 34.9 79.5 341.2 283.31,5-dicarbomethoxynaphthalene 26.4 23.8 67.3 64.8 392.0 367.31,5-dichloro-3-oxapentane 8.4 21.1 37.0 79.5 226.5 264.91,5-dimethyltetrazole 14.7 13.7 42.1 50.0 349.0 273.01,5-dinitro-3-nitroso-1,3,5-triazacycloheptane 30.9 32.7 70.2 79.5 440.0 411.21,5-pentanediol 15.7 25.2 63.4 79.5 248.0 316.41,6-bis-[4-(40-ethylbiphenyl)]hexane 38.9 45.1 92.1 116.4 422.2 387.21,6-dicarbomethoxynaphthalene 22.1 23.8 59.4 64.8 371.8 367.31,6-hexanediol 25.1 28.1 79.6 86.9 314.7 323.51,7-diacetoxy-2,4,6-trinitro-2,4,6-triazaheptane 38.5 50.7 91.1 116.4 422.5 435.21,7-dicarbomethoxynaphthalene 20.0 23.8 55.1 64.8 363.2 367.31,7-heptanediol 21.3 31.1 72.2 94.3 295.2 329.41,8-bis-(4-biphenyl)octane 56.0 46.4 134.9 109.1 415.2 425.91,8-bis-[4-(40-ethylbiphenyl)]butane 46.0 37.5 101.3 94.3 454.2 397.31,8-bis-[4-(40-ethylbiphenyl)]octane 50.4 49.3 122.0 123.8 413.2 397.81,8-bis-[4-(40-n-butylbiphenyl)]octane 40.0 61.1 97.2 153.3 414.2 398.21,8-dimethylnaphthalene 15.8 14.6 46.9 44.3 336.3 331.01,8-octanediol 36.1 34.0 108.5 101.7 332.8 334.51,9-nonanediol 36.4 37.0 113.9 109.1 319.6 338.91-[3,5-di-tert-butyl-4-hydroxyphenyl]-5-hexyn-

1-one— 30.7 — 72.1 342.2 425.5

10H-phenothiazine 26.9 24.9 58.8 50.0 458.2 497.710-nonadecanone 66.7 51.4 202.0 168.1 330.0 305.510-octadecynoic acid 52.3 47.2 164.0 153.3 319.0 307.911-cyclohexyleicosane 48.7 64.8 180.4 190.3 269.9 340.311-heneicosanone 76.2 57.3 226.3 182.9 336.7 313.111-n-decylheneicosane 71.1 84.4 252.0 256.7 282.3 328.911-octadecynoic acid 56.0 47.2 174.9 153.3 320.0 307.911-phenyleicosane 64.8 61.4 220.1 182.9 294.3 335.812-octadecynoic acid 49.8 47.2 155.6 153.3 320.0 307.912-tricosanone 78.0 63.1 228.0 197.6 342.2 319.513-octadecynoic acid 55.5 47.2 172.4 153.3 322.0 307.914-octadecynoic acid 52.7 47.2 156.5 153.3 337.0 307.916-octadecynoic acid 60.1 49.5 173.2 153.3 347.0 323.117-alpha-hydroxyprogesterone caproate — 36.4 — 86.9 393.2 418.517-methyltestosterone — 20.0 — 50.0 438.0 401.017-octadecynoic acid 54.2 55.3 159.4 160.7 340.0 344.01-8-naphthalic anhydride 23.3 20.2 43.0 44.3 542.3 455.51a,2a,3b,4a,5a,6b-hexachlorocyclohexane 22.1 22.6 57.2 72.1 386.8 313.21-acetoxynaphthalene 20.2 17.9 63.3 57.4 319.2 311.81-acetyl-2-naphthol 21.3 19.7 63.3 50.0 337.0 393.01-amino-4-hydroxy-2-phenoxy-9,10-anthracenedione 30.8 34.0 67.2 57.4 458.2 592.71-aminoanthraquinone 28.8 25.5 54.9 50.0 524.2 509.7

(Continued)




Name



1-aminopropane 11.0 11.8 58.2 57.4 188.4 205.71-benzoyl-2-naphthol 31.4 20.5 75.7 50.0 414.1 409.91-bromo-2-chloro-1,1,2-trifluoroethane 4.4 9.7 30.0 57.4 146.2 168.71-bromo-2-chloroethane 14.0 14.4 54.7 57.4 256.4 251.31-bromobutane 9.2 15.3 57.5 64.8 160.4 235.91-bromodocosane 68.1 68.4 218.0 205.0 317.2 333.41-bromoheptane 21.8 24.1 101.5 86.9 214.4 277.61-bromohexane 18.1 21.2 96.0 79.5 188.1 266.31-bromonaphthalene 15.2 15.1 55.9 50.0 271.4 301.61-bromononane 30.1 30.0 123.8 101.7 243.2 295.31-bromooctane 24.7 27.1 113.2 94.3 218.2 287.11-bromopentane 14.4 18.2 77.6 72.1 185.1 252.61-bromotricosane 103.3 92.0 310.2 264.1 339.6 348.21-bromoundecane 33.5 35.9 127.1 116.4 263.3 308.51-butene 3.9 4.5 43.8 53.7 87.8 83.61-butyne 6.0 6.7 40.9 50.0 147.4 134.21-chloro-2-(2,2,2-trichloro-1-

(4-chlorophenyl)ethyl)benzene23.1 24.0 66.8 64.8 345.8 371.1

1-chloro-2-(2,2-dichloro-1-(4-chlorophenylethenyl)benzene

23.8 16.9 68.2 50.0 349.8 337.6

1-chloro-2,2-(bis-(4-chlorophenyl)ethylene 25.5 15.4 75.5 44.3 337.9 347.01-chlorodibenzodioxin 23.2 17.8 61.3 50.0 378.2 356.31-chloronaphthalene 12.9 14.1 47.7 50.0 270.7 281.91-cis-3-pentadiene 5.6 9.2 42.6 53.7 132.4 171.51-cyclohexyl-1-phenyldodecane 35.2 50.6 127.6 142.3 275.8 355.51-decanethiol 33.3 30.1 134.3 109.1 247.9 276.51-decanol 37.7 33.5 134.5 109.1 280.1 307.31-decene 22.1 22.2 106.8 98.0 206.9 226.41-deoxy-D-glucopyranose 27.4 29.9 68.0 72.1 403.2 415.01-docosanol 63.8 68.9 185.6 205.0 345.2 336.11-dodecene — 28.1 — 116.4 237.9 241.21H-1,2,4-triazol-3-amine 21.9 21.0 51.2 50.0 428.3 420.71-heptanethiol 25.4 21.3 110.5 86.9 229.9 245.11-heptanol 18.2 24.7 75.5 86.9 240.4 283.81-heptene 12.6 13.3 81.9 75.8 154.3 175.91-hexacosanol 84.5 80.7 243.1 234.6 351.7 344.01-hexadecanol 58.4 51.2 181.2 160.7 322.2 318.61-hexadecene 34.1 39.9 124.4 146.0 277.5 273.21-hexanethiol 18.0 18.4 93.6 79.5 192.6 230.81-hexanol 15.5 21.7 68.6 79.5 225.8 273.11-hexene 9.4 10.4 70.1 68.5 133.4 151.71-iodonaphthalene 15.9 16.0 56.8 50.0 280.0 320.91-methoxy-2-(2,2,2-tricloro-1-

(4-methoxyphenyl)ethyl)benzene22.5 29.7 64.6 79.5 347.6 373.3

1-methyl-7-isopropylphenanthrene 18.0 19.1 48.9 57.4 369.0 333.41-methyl-9H-pyrido[3,4-b]indole 27.2 23.3 53.3 50.0 509.9 465.81-methylcyclohexanol 10.9 15.7 36.3 72.1 299.2 218.01-methylcyclopentanol 8.4 13.4 27.1 64.8 310.2 206.91-methylnaphthalene 12.0 13.9 49.3 50.0 242.7 277.11-methyltetrazole 15.7 12.9 49.8 50.0 315.0 257.21-naphthaleneacetamide 32.8 25.6 72.1 57.4 455.5 446.71-naphthaleneacetic acid 22.3 22.6 54.9 57.4 405.3 394.1

(Continued)




Name



1-naphthoic acid 19.9 22.8 45.7 50.0 435.2 455.31-naphthyl benzoate 17.0 23.7 51.6 57.4 329.2 413.91-naphthyl methylcarbamate 24.5 24.9 58.9 64.8 416.3 383.81-naphthylamine 15.5 16.6 48.1 50.0 323.2 331.61-nitronaphthalene 18.4 16.5 55.9 50.0 329.9 330.01-nonanethiol 33.5 27.2 125.1 101.7 267.7 267.51-nonene 20.0 19.2 104.2 90.6 191.6 212.31-octanethiol 24.3 24.3 108.3 94.3 224.0 257.21-octene 15.3 16.3 89.3 83.2 171.5 195.71-pentadecanol 54.7 48.3 172.8 153.3 316.6 314.71-pentanethiol 17.5 15.4 88.8 72.1 197.5 213.51-pentanol 10.5 18.8 53.7 72.1 195.6 260.11-pentene 5.8 7.4 53.8 61.1 107.9 121.81-propanethiol 9.9 9.5 62.2 57.4 160.0 165.71-propanol 5.4 12.9 36.1 57.4 148.8 224.31-tetradecanol 49.4 45.3 158.6 146.0 311.0 310.41-undecene 26.5 25.1 118.2 105.4 224.0 238.52-((4-chloro-6-(cyclopropylamino)-1,3,5-triazin-

2-yl)amino-2-methylpropanenitrile22.5 37.1 51.3 68.5 438.5 542.3

2-(1,3-dioxolan-2-yl)phenyl methylcarbamate 23.8 32.1 61.5 68.5 387.2 468.82-(10-cyclohexenyl)cyclohexanone 17.3 23.9 61.9 105.4 278.8 226.92-(1-methylethyl)phenyl methylcarbamate 26.1 23.1 70.8 72.1 369.3 319.82-(2,4,5-trichlorophenoxy)propanoic acid 39.6 27.1 87.8 64.8 450.6 417.82-(2,4-dichlorophenoxy)propanoic acid 30.4 26.0 78.2 64.8 389.2 401.92-(3,4-dichlorophenyl)-4-methyl-1,2,4-

oxadiazolidine-3,5-dione29.5 22.7 74.4 57.4 396.3 396.3

2-(3-hydroxy-2-quinolinyl)-1H-indene-1,3(2H)-dione

30.9 28.2 57.3 50.0 539.2 564.6

2-(4-chloro-2-methylphenoxy)propanoic acid 26.4 25.8 72.2 64.8 366.2 398.32-(6-methoxy-2-naphthyl)propionic acid 29.4 25.8 67.0 64.8 439.2 399.02-(dimethylamino)-1,2-diphenylethanone 22.4 22.0 67.0 64.8 334.2 340.12-(docosanoxy)ethanol 56.9 76.4 171.5 227.2 335.9 336.22-(hexadecyloxy)ethanol 52.3 58.7 165.1 182.9 318.5 320.82,11-dicyclohexyldodecane 43.9 49.3 146.2 146.0 300.6 337.82,2,2-trinitroethanol 22.6 19.7 65.5 57.4 344.9 343.82,2,2-trinitroethyl 4,4,4-trinitrobutyrate 32.6 39.6 89.1 83.2 366.5 476.02,2,2-trinitroethyl-4,4-dinitropentanoate 26.8 36.0 73.0 98.0 366.7 367.22,20,3,30,4,5,50,6,60-nonachlorobiphenyl 22.6 24.0 49.6 44.3 455.8 542.12,20,3,30,5,50,6,60-octachlorobiphenyl 22.8 23.0 52.6 38.5 433.8 596.32,20,3,30,5,50,6-heptachlorobiphenyl 20.3 21.9 51.3 50.0 395.4 438.62,20,3,30,5,50-hexachlorobiphenyl 29.2 20.9 68.7 44.3 424.9 472.32,20,3,30,6,60-hexachlorobiphenyl 21.1 20.9 54.8 50.0 385.2 418.02,2,3,3-tetramethylbutane 12.4 12.9 33.3 35.1 373.9 368.52,2,3,3-tetramethylpentane 13.4 15.9 50.9 57.4 263.4 277.02,2,3-trimethylbutane 7.1 9.5 28.5 50.0 247.7 190.52,20,4,40,6,60-hexachlorobiphenyl 17.5 20.9 45.3 38.5 386.7 542.82,2,4,4-tetramethylpentan-3-ol 9.6 17.6 29.9 50.0 322.0 352.72,2,4,4-tetramethylpentane 9.8 15.9 47.2 50.0 206.7 317.92,20,4,5,50-pentachlorobiphenyl 18.8 19.9 53.7 50.0 350.1 397.42,20,40,5-tetrachlorobiphenyl 23.4 18.8 69.0 50.0 339.1 376.82,2,4-trimethylpentane 9.2 12.5 55.5 57.4 165.8 217.42,2,5,5-tetramethylhex-3-ene 16.4 10.1 61.0 50.0 268.9 201.8

(Continued)




Name



2,2,6,6-tetramethyl-1,3-dioxane 10.9 16.5 43.5 72.1 250.6 228.52,2-bis-(4-cyanatophenyl)propane 26.7 25.7 75.0 72.1 355.8 355.82,2-bis(phenylthio)propane 24.4 27.1 74.2 72.1 329.0 375.22,2-bis-hydroxymethylpropanoic acid 45.9 28.4 98.1 68.5 468.0 415.12,2-dichloropropane 9.9 11.4 41.4 50.0 239.3 227.92,2-dicyanopropane 13.9 12.7 45.3 50.0 307.5 253.72,2-dimethoxy-1,2-diphenylethanone 20.9 21.2 61.6 72.1 338.5 293.72,2-dimethyl-1,3-dioxan 12.1 17.2 52.7 72.1 229.6 238.72,2-dimethyl-1,3-propanediol 22.3 21.0 55.2 57.4 403.2 366.52,2-dimethyl-1-propanol 8.2 14.6 31.1 50.0 264.0 292.72,2-dimethylbutane 8.0 11.2 45.9 50.0 174.3 223.72,2-dimethylheptane 12.2 20.0 76.1 72.1 160.0 277.62,2-dimethylpentane 5.9 14.1 39.6 57.4 148.1 246.32,2-dimethylpropane 8.0 8.2 31.1 29.4 256.5 280.22,2-dimethylpropanoic acid (pivalic acid) 11.4 15.6 36.7 50.0 309.1 312.42,2-dinitro-1,3-propanediol 21.3 23.0 62.5 64.8 341.2 355.52,2-dinitropropane 18.5 10.2 57.2 50.0 324.5 204.52,2-dinitropropanol 22.4 16.6 61.2 57.4 366.7 289.72,2-dinitropropyl-4,4-dinitropentanoate 32.1 32.9 86.5 98.0 370.8 335.52,2-dintropropyl-4,4,4-trinitrobutyrate 63.3 32.1 171.8 90.6 368.2 353.92,20-methylenebis(3,4,6-trichlorophenol) 33.3 29.5 76.0 57.4 437.6 513.62,3,4,5,6-pentachlorobiphenyl 21.4 19.9 53.7 44.3 397.6 449.12,3,4,5,6-pentafluorotoluene 13.3 10.4 54.5 44.3 243.7 235.82,3,4,5-tetrachlorobiphenyl 25.2 18.8 69.2 50.0 363.9 376.82,3,4-trimethylpentane 9.3 7.4 56.7 64.8 163.6 114.22,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione 30.9 23.3 54.4 38.5 567.2 605.82,3,5-tricarbomethoxynaphthalene 41.0 29.2 102.1 72.1 401.7 404.02,3,5-triiodobenzoic acid 32.2 26.9 64.0 50.0 503.8 537.72,3,6,7,10,11-hexakis(1-decynyl)triphenylene 63.0 129.1 200.5 360.0 314.2 358.42,3,6,7-tetracarbomethoxynaphthalene 42.2 34.5 92.1 79.5 458.2 434.02,3,6-tricarbomethoxynaphthalene 34.4 29.2 86.2 72.1 399.2 404.02,3,6-trichlorobenzoic acid 23.9 19.7 59.2 50.0 402.7 394.62,3,6-trichlorophenylacetic acid 22.4 22.2 51.9 57.4 432.3 386.42,3-benzofluorene 23.4 19.0 47.8 50.0 489.7 380.82,3-dicarbomethoxynaphthalene 20.2 23.8 62.3 64.8 324.2 367.32,3-dichloro-1,4-naphthalenedione 28.5 21.8 60.8 44.3 469.0 492.62,3-dichlorophenol 21.4 15.1 64.7 50.0 330.0 302.22,3-dihydro-2,2-dimethyl-7-benzofuranol-3-one 21.8 20.6 49.5 50.0 440.6 412.12,3-dihydro-2,2-dimethylbenzofuran-7-yl

methylcarbamate30.3 26.7 71.2 64.8 426.2 412.9

2,3-dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin-4,4-dioxide

26.7 27.5 66.4 68.5 401.5 401.5

2,3-dimethyl-2,3-bis(4-tert-butylphenyl)butane 43.9 28.6 89.1 64.8 493.0 441.62,3-dimethyl-2,3-bis(phenylazo)butane 21.1 25.3 61.6 64.8 342.3 391.12,3-dimethyl-2,3-butanediol 14.7 17.9 46.5 57.4 316.2 312.32,3-dimethyl-2,3-diphenylbutane 25.5 22.1 65.1 64.8 392.0 340.82,3-dimethyl-2-butene 10.0 9.8 50.1 38.5 198.9 253.62,3-dimethylbenzoic acid 18.3 20.8 43.8 50.0 417.6 416.42,3-dimethylbutane 7.7 6.1 53.0 57.4 145.2 106.42,3-dimethylnaphthalene 15.9 14.6 42.1 44.3 378.0 331.02,3-dimethylphenol 21.0 14.8 60.8 50.0 346.0 296.52,3-dimethylpyridine 13.5 11.9 52.1 50.0 258.6 238.4

(Continued)




Name



2,3-dinitrophenol 26.2 18.8 62.9 50.0 417.0 376.42,3-dinitrotoluene 17.6 17.2 53.3 50.0 329.8 343.92,3-pentadiene 6.6 5.6 44.8 25.2 147.5 222.62,4,4-trimethyl-1-pentene 8.8 11.5 49.1 53.7 178.9 214.42,4,4-trimethyl-2-pentene 6.8 9.9 40.8 50.0 166.0 198.52,4,5,6-tetrachloro-1,3-benzenedicarbonitile 30.0 21.9 57.0 44.3 526.2 495.32,4,5-tribromostyrene 25.1 17.1 73.8 50.0 340.3 342.02,4,5-trichlorobiphenyl 22.8 17.8 65.2 50.0 349.5 356.32,4,5-trichlorophenol 21.6 16.1 63.4 50.0 340.3 322.82,4,5-trimethylthiazole 9.0 12.7 37.4 50.0 240.7 254.52,4,5-trinitrotoluene 24.7 20.6 65.7 50.0 376.2 412.62,4,6,N-tetranitro-N-methyltoluidene 19.3 24.6 51.5 53.7 375.6 458.42,4,6-N-tetranitroethylaniline 23.5 30.2 63.7 61.1 369.0 494.62,4,6-tribromophenol 18.5 18.9 50.6 50.0 366.2 378.22,4,6-trichlorobiphenyl 16.5 17.8 49.4 44.3 334.3 402.62,4,6-trimethyl-1,3,5-trioxane 15.5 18.0 54.4 50.0 285.7 359.72,4,6-trimethylpyridine 9.5 12.7 41.7 50.0 229.0 254.32,4,6-trinitro-1,3-dimethylbenzene 38.5 21.4 84.5 50.0 455.4 428.52,4,6-trinitroresorcinol 33.5 22.1 73.7 50.0 454.8 441.52,4,6-trinitrotoluene 23.4 20.6 66.5 44.3 352.2 466.22,4,6-tri-tert-butylphenol 19.5 23.0 48.0 50.0 405.2 460.72,4,7-trinitrofluoren-9-one 26.4 28.6 58.8 72.1 449.2 397.12,4-dibromophenol 14.6 17.1 46.8 50.0 313.0 341.72,4-dichlorophenol 20.1 15.1 63.2 50.0 318.0 302.22,4-dichlorophenyl 4-nitrophenyl ether 23.0 21.3 67.1 57.4 342.0 371.62,4-dimethylpentane 6.9 9.1 44.5 64.8 154.0 139.82,4-dimethylpyridine 8.8 11.9 42.1 50.0 209.4 238.42,4-dimethylpyrrole 9.6 16.2 35.8 50.0 268.5 324.32,4-dimethylthiazole 2.9 11.9 13.0 44.3 222.9 269.72,4-dinitrochlorobenzene 20.2 17.4 62.0 50.0 325.2 348.72,4-dinitrophenol 24.2 18.8 62.3 50.0 388.0 376.42,4-dinitrotoluene 20.1 17.2 58.6 50.0 343.3 343.92,4-di-tert-butylthiazole 10.5 16.9 40.7 50.0 258.2 337.62,4-hexadiyne 2.9 4.6 8.5 25.2 341.7 182.42,5,8,11-tetraoxadodecane 23.7 27.5 103.4 116.4 229.3 236.12,5,8-trioxanonane 17.8 20.0 85.0 94.3 209.1 212.42,5-dibutoxy-1,4-benzoquinone 41.3 41.6 87.2 105.4 473.3 395.02,5-dichlorophenol 22.4 15.1 67.8 50.0 331.0 302.22,5-diethoxy-1,4-benzoquinone 28.7 29.8 62.5 75.8 459.3 393.22,5-dimethylaniline 13.7 14.6 49.1 50.0 279.0 292.62,5-dimethylphenol 23.4 14.8 67.2 50.0 348.0 296.52,5-dimethylpyridine 14.6 11.9 56.5 50.0 259.1 238.42,5-dimethylpyrrole 9.3 16.2 33.1 44.3 280.9 366.52,5-dimethyltetrazole 13.5 13.7 52.7 50.0 256.4 273.02,5-dimethylthiophene 8.9 11.1 42.3 44.3 210.6 251.62,5-di-n-heptadecyloxy-1,4-benzoquinone 133.9 119.0 339.7 301.0 395.3 395.52,5-di-n-heptyloxy-1,4-benzoquinone 59.3 60.1 154.0 153.3 406.2 391.62,5-di-n-hexadecyloxy-1,4-benzoquinone 122.9 113.1 316.1 286.2 394.2 395.32,5-di-n-hexyloxy-1,4-benzoquinone 45.5 53.4 110.3 134.9 412.1 395.92,5-dinitrophenol 23.7 18.8 62.3 50.0 381.0 376.42,5-di-n-nonadecyloxy-1,4-benzoquinone 150.2 130.8 380.2 330.5 396.2 395.82,5-di-n-nonyloxy-1,4-benzoquinone 79.3 71.8 202.7 182.9 402.7 392.9

(Continued)




Name



2,5-di-n-octyloxy-1,4-benzoquinone 52.4 65.9 132.2 168.1 405.8 392.32,5-di-n-pentadecyloxy-1,4-benzoquinone 123.4 107.2 328.5 271.5 393.5 395.02,5-di-n-undecyloxy-1,4-benzoquinone 93.4 83.6 239.1 212.4 397.2 393.82,5-dipentoxy-1,4-benzoquinone 47.7 47.5 115.0 120.1 414.6 395.52,5-dipropoxy-1,4-benzoquinone 44.7 35.7 97.0 90.6 460.8 394.22,6-dichloro-4-benzenamine 29.5 15.1 63.1 44.3 467.2 341.42,6-dichloro-4-nitroaniline 32.6 18.2 69.9 44.3 466.8 410.42,6-dichlorobenzonitrile 26.2 15.7 62.7 44.3 417.2 355.42,6-dichlorobiphenyl 12.6 16.8 40.9 44.3 307.9 379.32,6-dichlorophenol 22.1 14.9 65.1 44.3 340.0 337.22,6-diisopropylphenol 14.6 16.7 50.0 61.1 292.8 274.02,6-dimethylnaphthalene 25.1 14.6 65.4 44.3 383.3 331.02,6-dimethylphenol 18.9 14.8 59.3 44.3 318.9 335.12,6-dimethylpyridine 13.0 11.9 48.8 44.3 267.1 269.42,6-dinitrochlorobenzene 19.0 17.4 52.5 50.0 361.2 348.72,6-dinitro-N,N-dipropyl-4-

(trifluoromethyl)benzenamine22.3 30.4 69.4 109.1 321.4 278.6

2,6-dinitrophenol 19.6 17.5 58.3 50.0 336.0 350.52,6-dinitrotoluene 23.9 17.2 72.8 50.0 327.5 343.92,6-di-tert-butyl-4-methoxyphenol 26.9 23.6 71.8 53.7 374.4 440.12,6-di-tert-butyl-4-methylphenol 23.9 20.6 69.4 50.0 343.7 411.32,6-di-tert-butylphenol 16.6 19.8 53.3 50.0 310.7 395.42,7-dicarbomethoxynaphthalene 26.6 23.8 64.8 64.8 410.2 367.32,7-dimethylnaphthalene 23.4 14.6 63.3 44.3 368.8 331.02-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-

dione35.5 24.5 78.1 53.7 454.2 455.9

2-[[3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid

38.0 28.4 79.8 64.8 476.0 438.7

2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile

42.0 37.3 95.8 75.8 437.9 491.3

2-[bis(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazophosphorine-2-oxide

33.1 31.6 102.7 98.0 322.6 322.6

2-acetoxynaphthalene 20.1 17.9 58.6 57.4 342.2 311.82-acetyl-1-naphthol 22.5 20.9 60.6 50.0 371.8 418.92-acetylamino-9-[(2-hydroxyethoxy)methyl]-1,9-

dihydro-6H-purin-6-one53.8 47.0 109.8 86.9 490.2 541.2

2-acetylamino-9-[(2-hydroxyethoxy)methyl]-9H-purine

54.9 41.4 120.9 86.9 454.2 476.3

2-amino-2-hydroxymethylpropane-1,3-diol 35.6 29.2 87.5 72.1 407.5 404.82-amino-2-methylpropane-1,3-diol 30.5 22.8 79.4 64.8 384.0 352.22-amino-9-[(2-acetoxyethoxy)methyl]-1,9-

dihydro-6H-purin-6-one49.9 40.7 96.9 79.5 515.2 511.6

2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one

30.4 38.6 57.6 75.8 528.2 509.3

2-amino-9-[(2-hydroxyethoxy)methyl]-9H-purine 42.2 33.0 91.3 75.8 462.2 434.82-aminobenzoic acid 20.5 20.2 49.1 50.0 417.8 403.22-aminobiphenyl 14.0 18.2 43.4 50.0 322.3 364.82-aminopropane 7.3 7.2 41.2 50.0 178.0 143.92-benzoyl-1-naphthol 20.2 21.8 58.7 50.0 343.9 435.82-bromo-2-chloro-1,1,1-trifluoroethane 4.8 9.7 31.3 50.0 154.7 193.62-bromobutane 6.9 10.7 42.9 57.4 160.3 186.02-bromonaphthalene 20.3 15.1 61.9 50.0 329.0 301.6

(Continued)




Name



2-bromopropane 6.6 7.7 35.6 50.0 184.1 154.52-bromothiophene 7.9 11.6 38.8 50.0 203.9 231.32-butanethiol 6.5 7.8 48.7 57.4 133.0 136.82-butanol 6.0 11.2 32.3 57.4 184.7 194.52-butanone 8.4 9.5 45.3 53.7 186.5 176.02-butyne 9.3 3.3 38.4 25.2 240.9 131.12-carbomethoxynaphthalene 27.1 18.4 77.4 57.4 350.2 321.12-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-

(trifluoromethyl)benzene30.1 26.5 83.8 86.9 358.8 305.4

2-chloro-2-nitropropane 13.0 12.7 49.7 50.0 261.6 253.32-chloro-6-(trichloromethyl)pyridine 20.3 16.3 60.1 50.0 337.8 325.22-chloro-9-(3-dimethylaminopropylidene)-10-

thioxanthene27.8 23.1 75.1 72.1 370.3 320.3

2-chloroanthraquinone 39.0 24.3 80.7 50.0 483.0 485.92-chlorobenzoic acid 25.7 19.0 62.2 50.0 413.4 379.42-chlorobiphenyl 14.5 15.8 47.7 50.0 304.9 315.12-chlorodibenzodioxin 23.1 17.8 63.8 50.0 362.2 356.32-chloroethylphosphonic acid 14.8 20.0 42.5 57.4 347.9 347.92-chloro-n-(2,6-diethylphenyl)-n-

(methoxymethyl)acetamide25.3 25.6 80.1 94.3 315.9 271.9

2-chloronaphthalene 14.7 14.1 44.3 50.0 332.0 281.92-chloro-N-isopropyl N-phenylacetamide 26.1 19.6 74.1 72.1 351.4 271.52-chloro-N-isopropylacetamide 26.1 20.1 74.2 68.5 351.3 294.22-chlorophenol 12.6 14.1 44.6 50.0 283.0 281.62-chloropropane 7.4 6.9 47.4 50.0 156.0 138.12-chlorothiophene 9.0 10.6 44.6 50.0 201.3 211.52-cyano-2-methylpropane 11.4 11.8 39.1 50.0 292.1 236.12-cyclohexyl-4,6-dinitrophenol 28.0 27.9 74.0 68.5 378.7 408.12-cyclohexylcyclohexanone 18.0 25.1 65.0 112.7 277.0 222.42-deoxy-2-fluoro-D-glucopyranose 38.2 29.6 89.4 72.1 427.2 409.72-deoxy-D-glucopyranose 34.5 29.9 86.5 72.1 398.7 415.02-ethoxyisonitrosoacetanilide 23.0 35.6 56.8 79.5 405.0 447.52-ethyl-2-diphenylmethyl-1,3-cyclopentanedione 28.2 29.9 73.8 61.1 382.2 489.12-fluorenyl-2-methyl-1,3-cyclohexanedione 35.7 24.9 79.7 57.4 448.2 434.12-fluorenyl-2-methyl-1,3-cyclopentanedione 24.6 22.6 62.2 53.7 395.2 420.52-fluorotoluene 9.8 10.3 46.5 50.0 210.7 207.02-heneicosanone 77.7 59.6 232.6 182.9 333.9 325.82-heptanone 19.7 18.3 82.9 75.8 237.7 241.32-hexadecanoyloxy-1,3-bis-

(9-cis-octadecenoyloxy)propane125.5 138.0 429.9 404.3 291.9 341.4

2-hexanone 14.9 15.3 68.4 68.5 217.7 224.22-hydroxybenzoic acid 24.6 20.4 57.0 50.0 431.8 407.12-hydroxymethyl-2-methyl-1,3-propanediol 36.1 27.4 76.9 64.8 470.0 423.52-iodobenzoic acid 21.4 20.9 49.1 50.0 435.1 418.42-iodonaphthalene 16.0 16.0 49.0 50.0 327.6 320.92-isopropoxyphenyl N-methylcarbamate 23.0 26.5 63.2 79.5 363.1 332.92-methoxy-4H-1,3,2-benzodioxaphosphorin

2-sulfide16.9 17.3 51.6 53.7 327.9 322.2

2-methyl-1,3-butadiene 4.9 6.9 38.6 50.0 127.3 138.22-methyl-1-butene 7.9 6.8 58.3 53.7 135.6 126.72-methyl-1-phenyl-2-(N-piperidinyl)-

1-propanone16.7 26.4 54.0 79.5 310.2 332.1

(Continued)




Name



2-methyl-1-propanol 6.3 11.2 36.9 57.4 171.2 195.42-methyl-2-(methylsulfonyl)propanal oxime 27.1 21.5 71.0 57.4 382.0 373.92-methyl-2(methylthio)propionaldehyde

O-methylcarbamoyloxime22.7 29.4 60.7 83.2 374.0 353.7

2-methyl-2-butanethiol 7.7 10.8 52.5 64.8 146.1 166.72-methyl-2-butanol 8.2 13.7 31.1 64.8 264.0 211.12-methyl-2-butene 7.6 7.5 54.4 50.0 139.4 149.12-methyl-2-diphenylmethyl-1,3-

cyclopentanedione34.3 26.9 87.0 68.5 394.2 393.3

2-methyl-2-nitro-1,3-propandiol 34.8 23.4 82.1 64.8 424.0 360.92-methyl-2-nitro-1-propanol 23.8 17.0 65.8 57.4 361.0 295.82-methyl-2-nitropropyl-4,4,4-trinitrobutyrate 30.0 32.4 85.7 90.6 349.4 357.82-methyl-4,6-dinitrophenol 19.4 19.6 54.0 50.0 359.3 392.22-methylbutane 5.1 6.9 45.2 57.4 113.4 120.52-methylcyclothiapentane 8.9 15.5 51.5 64.8 172.4 238.72-methyldecane 25.1 25.5 111.7 101.7 224.3 250.42-methylfuran 8.6 9.7 47.0 50.0 181.9 193.92-methylheptane 11.9 16.6 72.6 79.5 164.2 208.92-methylhexane 9.2 13.7 59.3 72.1 154.9 189.42-methylnaphthalene 18.1 13.9 58.9 50.0 307.7 277.12-methylnonane 17.5 22.5 88.0 94.3 198.8 238.72-methylpentane 6.3 10.7 52.4 64.8 119.6 165.42-methylpiperidine 18.6 14.4 69.0 72.1 269.4 199.22-methylpyridine 9.7 11.1 47.1 50.0 206.5 222.62-methyltetrazole 12.4 12.9 43.3 50.0 286.0 257.22-methylthiazole 12.2 11.1 48.9 50.0 248.6 222.92-methylthiophene 9.5 10.3 45.6 50.0 207.8 206.82-naphthoic acid 23.5 22.8 51.2 50.0 460.2 455.32-naphthyl benzoate 26.2 23.7 68.8 57.4 381.2 413.92-naphthylamine 23.3 16.6 60.4 50.0 386.2 331.62-n-butyl-5-(4-bromobiphenyl-4-yl)thiophene 21.4 29.3 42.7 75.8 501.4 385.82-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)-

benzene18.4 22.1 50.6 79.5 364.6 278.4

2-nitro-5-methylphenol 20.8 16.2 68.7 50.0 302.8 323.52-nitroaniline 16.1 15.2 46.8 50.0 344.4 303.82-nonadecanone 68.7 53.7 209.3 168.1 328.0 319.32-n-propyl-5-(4-bromophenyl)thiophene 15.7 26.3 43.6 64.8 360.4 406.22-octanone 24.4 21.2 96.6 83.2 252.9 255.32-pentadecanone 54.4 41.9 174.2 138.6 312.2 302.32-pentanol 8.5 14.1 42.4 64.8 200.0 217.82-pentanone 11.1 12.4 56.3 61.1 196.3 203.02-phenylbenzimidazole 22.2 24.2 38.8 44.3 572.2 545.92-piperadone 16.1 23.4 47.0 68.5 342.3 341.32-propanethiol 5.8 4.9 40.5 50.0 142.6 98.02-propanol 5.4 8.2 29.2 50.0 185.2 164.22-pyrrolidone 13.9 21.0 46.6 61.1 299.0 344.52-sec-butyl-4,6-dinitrophenol 21.8 22.2 69.5 61.1 313.7 363.82-sec-butyl-4,6-dinitrophenyl 3-methylcrotonate 18.9 32.3 55.3 86.9 341.3 371.12-tetradecanone 49.1 38.9 160.2 131.2 306.7 296.82-undecanone 28.8 30.1 99.1 105.4 290.5 285.63-(1-methylethyl)-(1H)-2,1,3-benzothiadiazin-

4(3H)-one 2,2-dioxide21.8 22.2 52.8 53.7 412.5 412.5

(Continued)




Name



3-(3,4-dichlorophenyl)-1,1-dimethylurea 33.9 27.1 78.9 64.8 429.7 418.23-(4-chlorophenyl)-1,1-dimethylurea 29.5 26.1 65.8 64.8 447.6 402.33-(5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl)-4-

hydroxy-1-methyl-2-imidazolidinone25.5 24.2 62.3 61.1 408.9 396.6

3(n-decylamino)-1,2-propanediol 54.8 48.8 158.1 146.0 346.6 334.43(n-decyloxy)-1,2-propanediol 38.9 45.7 125.1 146.0 311.0 312.93(n-decylthio)-1,2-propanediol 34.6 46.9 114.7 146.0 311.9 321.43(n-dodecylamino)-1,2-propanediol 62.1 54.7 176.5 160.7 351.9 340.43(n-dodecyloxy)-1,2-propanediol 51.4 51.6 159.1 160.7 323.0 320.83(n-dodecylthio)-1,2-propanediol 38.4 52.8 122.9 160.7 325.5 328.53(n-heptylamino)-1,2-propanediol 28.8 40.0 88.6 116.4 324.9 343.23(n-heptyloxy)-1,2-propanediol 25.6 36.8 104.1 116.4 246.2 316.23(n-heptylthio)-1,2-propanediol 29.3 38.1 100.1 116.4 292.5 326.93(n-hexyloxy)-1,2-propanediol 10.2 33.9 37.4 109.1 272.9 310.63(n-hexylthio)-1,2-propanediol 48.5 35.1 166.8 109.1 290.8 322.03(n-nonylamino)-1,2-propanediol 53.2 45.9 155.0 131.2 343.2 349.53-(n-nonyloxy)-1,2-propanediol 29.5 42.7 99.3 131.2 297.2 325.63(n-octylamino)-1,2-propanediol 45.1 42.9 134.3 123.8 335.9 346.63(n-octyloxy)-1,2-propanediol 33.4 39.8 112.8 123.8 296.1 321.23(n-octylthio)-1,2-propanediol 39.8 41.0 129.9 123.8 306.5 331.23(n-tetradecylamino)-1,2-propanediol 64.9 60.6 182.2 175.5 356.2 345.33(n-tetradecyloxy)-1,2-propanediol 62.1 57.5 187.4 175.5 331.3 327.43(n-tetradecylthio)-1,2-propanediol 43.1 58.7 133.6 175.5 336.4 334.53(n-tridecylamino)-1,2-propanediol 68.7 57.7 193.6 168.1 354.9 343.03(n-tridecyloxy)-1,2-propanediol 51.4 54.5 158.5 168.1 324.2 324.33(n-tridecylthio)-1,2-propanediol 34.0 55.8 106.7 168.1 330.6 331.73(n-undecylamino)-1,2-propanediol 58.2 51.8 166.9 153.3 348.8 337.53(n-undecyloxy)-1,2-propanediol 43.1 48.6 138.3 153.3 311.7 317.03(n-undecylthio)-1,2-propanediol 30.3 49.9 99.1 153.3 317.4 325.13-(p-tolyl-4-sulfonyl)-1-butyl urea 25.6 33.2 63.3 86.9 404.8 382.03,30,4040-tetraaminodiphenyl ether 26.7 29.1 62.8 57.4 425.1 507.63,30,5,50-tetra-tert-butyldiphenylmethane-4,40-

diol43.0 36.7 96.0 86.9 447.7 422.7

3,30-bis-(1-cyclohexylethyl)-5,50-dimethyldiphe-nylmethane-2,20-diol

29.3 53.6 73.1 123.8 400.7 432.8

3,3-bis-(chloromethyl)oxacyclobutane 17.0 20.7 58.0 64.8 292.2 318.93,3-diethylpentane 11.6 20.0 48.2 79.5 240.1 251.93,3-dimethyl-1-(methylthio)-2-butanone

O-methylcarbamoyloxime19.8 26.7 60.1 83.2 330.2 321.2

3,3-dimethyl-1-butene 6.6 6.3 41.7 50.0 158.4 126.93,3-dimethyl-2-butanone 11.3 11.3 51.2 50.0 221.7 226.13,3-dimethylpentane 7.1 14.1 51.2 64.8 138.2 218.23,3-dimethylpentanedioic anhydride 18.0 16.2 45.4 44.3 396.2 365.53,30-di-tert-butyl-5,50-dimethyl-2,2-dihydroxydi-

phenylmethane29.3 31.8 72.7 72.1 403.7 440.6

3,4-benzophenanthrene 16.3 20.1 48.8 50.0 334.7 402.53,4-benzopyrene 27.2 20.5 59.9 50.0 454.2 409.53,4-dichloro-2-methoxybenzoic acid 35.3 23.7 85.6 57.4 412.5 412.43,4-dichlorophenol 20.9 15.3 61.4 50.0 341.0 306.030,40-dichloropropionanilide 18.3 24.1 50.2 64.8 363.7 372.73,4-diethyl-3,4-bis(4-tert-butylphenyl)hexane 29.7 40.4 74.3 109.1 400.0 370.43,4-dimethylisoxazol 5-sulphanylamide 28.0 26.8 62.5 57.4 448.2 467.9

(Continued)




Name



3,4-dimethylphenol 18.1 14.8 54.3 50.0 334.0 296.53,4-dimethylphenyl methylcarbamate 25.0 22.9 71.2 64.8 350.8 353.73,4-dimethylpyridine 14.7 11.9 56.0 50.0 262.7 238.43,4-dinitrophenol 25.4 20.1 62.3 50.0 407.0 402.33,4-dinitrotoluene 18.8 17.2 57.1 50.0 329.5 343.93,5,6-trichloro-2-pyridinol 25.8 16.9 57.6 50.0 448.1 338.83,5,6-trichloro-2-pyridinyloxyacetic acid 31.2 27.5 73.6 64.8 423.3 425.03,5-dibromo-4-hydroxybenzonitrile 32.0 21.0 69.0 44.3 464.0 475.23,5-dichlorobenzoic acid 23.0 21.3 50.0 44.3 459.3 481.23,5-dichloro-N-(1,1-dimethyl-2-

propynyl)benzamide28.7 26.5 66.9 64.8 428.4 409.7

3,5-dichlorophenol 20.5 15.3 60.1 44.3 341.0 345.83,5-diisopropylphenol 12.1 16.7 37.2 61.1 326.3 274.03,5-dimethyl-4-(dimethylamino)phenyl

methylcarbamate18.4 25.7 50.8 72.1 361.7 355.6

3,5-dimethylbenzoic acid 22.6 20.8 51.0 44.3 442.9 470.53,5-dimethylphenol 18.0 14.8 53.4 44.3 336.8 335.13,5-dimethylpyridine 13.1 11.9 49.1 44.3 266.9 269.43,5-dinitrobenzoic acid 22.8 26.1 47.5 50.0 480.4 522.13,6-dichloro-2-methoxybenzoic acid 22.9 23.7 59.2 57.4 386.7 412.43,6-dichloro-5-hydroxy-2-methoxybenzoic acid 29.0 26.1 70.7 57.4 409.8 454.43-amino-2,5-dichlorobenzoic acid 37.4 23.3 78.7 50.0 475.6 466.43-aminoacetophenone 29.0 17.2 78.1 50.0 371.2 344.43-aminobenzoic acid 21.8 22.7 48.2 50.0 452.9 455.03-bromopentane 8.4 13.6 50.2 64.8 167.3 210.33-chloro-1,1,1,3,3-pentafluoropropane 10.5 10.1 63.3 50.0 165.4 201.33-chlorobenzoic acid 23.9 20.3 55.8 50.0 427.4 405.33-chlorophenol 14.9 14.3 48.8 50.0 305.8 285.43-deoxy-3-fluoro-D-glucopyranose 18.3 29.6 48.4 72.1 378.2 409.73-deoxy-D-glucopyranose 32.6 29.9 84.2 72.1 387.2 415.03-diphenylmethyl-2,4-pentanedione 27.0 24.8 69.8 64.8 387.2 382.33-ethyl-3-diphenylmethyl-2,4-pentanedione 34.7 26.7 89.4 72.1 388.2 370.73-ethylheptane 16.0 19.6 101.4 86.9 158.0 225.03-ethylpentane 9.6 13.7 61.8 72.1 154.6 189.43-fluorotoluene 8.3 10.3 45.1 50.0 184.0 207.03-heptanone 17.5 16.0 74.3 75.8 236.0 210.53-hexanone 14.5 13.0 66.6 68.5 217.7 190.13-hydroxybenzoic acid 26.2 22.9 55.1 50.0 475.1 458.93-iodobenzoic acid 28.7 22.2 62.3 50.0 460.4 444.33-methyl-1,2-butadiene 8.0 6.6 49.8 44.3 159.5 150.03-methyl-1-butanethiol 7.4 10.8 53.1 64.8 139.6 166.73-methyl-1-butene 5.4 4.8 51.2 53.7 104.7 89.93-methyl-1-phenyl-1H-pyrazol-5-yl

dimethylcarbamate21.4 24.4 66.0 64.8 324.3 376.7

3-methyl-2-butanethiol 7.7 6.2 52.5 57.4 146.1 107.93-methyl-3-diphenylmethyl-2,4-pentanedione 25.1 23.8 71.3 64.8 352.2 367.43-methylcyclothiapentane 10.4 15.5 54.0 64.8 192.0 238.73-methylheptane 11.7 16.6 76.5 79.5 152.6 208.93-methylpentane 5.3 10.7 48.1 64.8 110.3 165.43-methylpyridine 14.2 11.1 55.6 50.0 255.0 222.63-methylthiophene 10.5 10.3 51.6 50.0 204.2 206.83-nitroaniline 23.7 16.5 61.2 50.0 387.2 329.7

(Continued)




Name



3-nitrophthalic anhydride 18.4 20.1 42.2 50.0 436.2 401.23-nitrotoluene 15.0 13.8 51.9 50.0 288.7 275.23-pentanol 9.1 14.1 44.5 64.8 204.2 217.83-pentanone 11.7 10.1 50.0 61.1 234.2 164.83-propyl-3-diphenylmethyl-2,4-pentanedione 27.1 29.7 77.6 79.5 349.2 373.44-(1,1-dimethylethyl)-n-(1-methylpropyl)-2,6-

dinitrobenzeneamine20.8 26.8 61.5 94.3 338.8 283.9

4-(2,4,5-trichlorophenoxy)butanoic acid 30.3 32.6 78.3 79.5 386.7 410.24-(2,4-dichlorophenoxy)butyric acid 38.4 31.6 98.2 79.5 391.4 397.24-(2-chlorophenylhydrazone)-3-methyl-5-

isoxazolone28.0 26.9 63.7 61.1 440.4 440.4

4-(4-chloro-2-methylphenoxy)butanoic acid 32.0 31.4 85.8 79.5 373.4 394.34-(4-nitrophenylazo)aniline 31.9 22.7 65.3 57.4 488.2 396.44-(6-hexenyloxy)-

30,40difluorodiphenyldiacetylene37.5 30.5 101.2 86.9 370.0 350.6

4-(cis-3-hexenyloxy)-30,40difluorodiphenyldiacetylene

31.0 26.5 84.9 79.5 364.6 332.7

4-(cis-4-hexenyloxy)-30,40difluorodiphenyldiacetylene

35.3 28.8 96.9 79.5 364.4 362.0

4-(dipropylamino)-N,N-dimethyl-3,5-dinitrobenzenesulfonamide

32.6 38.1 78.7 94.3 413.6 403.7

4-(N,N-dipropylamino)-3,5-dinitrobenzenesulphonamide

38.5 33.2 92.8 83.2 414.8 398.3

4,40-di-(2-methoxyethoxy)biphenyl 40.2 37.4 97.5 109.1 412.4 342.74,40dichlorodiphenylsulphone 24.4 20.4 57.8 50.0 422.0 408.84,40-didecanoyloxydiphenyldiacetylene 87.1 68.9 250.5 182.9 403.0 376.94,40-didodecanoyloxydiphenyldiacetylene 94.2 80.7 244.0 212.4 401.0 380.04,40dihydroxydiphenyl-2,2-propane 30.1 22.1 69.5 57.4 433.0 384.94,40-dinitrodiphenyl ether 10.3 22.7 24.6 57.4 418.2 395.64,40-diundecanoyloxydiphenyldiacetylene 61.9 74.8 165.3 197.6 399.0 378.64,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-

amine31.5 23.0 73.0 57.4 431.0 400.1

4[p-[bis(2-chloroethyl)amino]benzene]butanoicacid

29.2 42.9 86.1 109.1 338.9 393.0

4040-diaminodiphenyl ether 7.7 22.9 16.6 57.4 465.4 398.44-acetoxybenzoic acid 26.4 24.1 56.4 61.1 467.2 394.04-amino-6-(1,1-dimethylethyl)-3-

(methylthio)1,2,4-triazin-5(4H)-one18.0 21.4 45.1 53.7 399.4 399.4

4-aminoacetophenone 38.0 17.2 100.2 50.0 379.2 344.44-aminobenzoic acid 20.9 22.7 45.3 44.3 461.4 514.14-amino-N-(6-methoxy-3-

pyridazinyl)benzenesulfonamide22.3 30.2 49.2 64.8 453.4 466.9

4-aminopyridine 20.1 13.9 46.7 44.3 429.9 313.04-benzoyl-1-naphthol 28.6 21.8 65.0 50.0 440.6 435.84-bromo-2,5-dichloroaniline 22.1 16.9 64.4 50.0 343.4 338.64-bromo-2,5-dichlorophenol 22.1 17.1 64.4 50.0 343.4 342.54-bromophenol 0.0 15.3 — 44.3 336.0 344.84-chloroazobenzene 27.2 16.8 75.3 44.3 361.2 380.24-chlorobenzoic acid 32.3 20.3 62.9 44.3 512.9 457.94-chlorobiphenyl 13.3 15.8 38.2 44.3 348.6 356.04-chlorobut-2-ynyl 3-chlorophenylcarbamate 26.9 25.5 78.2 79.5 344.1 320.14-chlorophenol 14.1 14.3 44.5 44.3 315.9 322.5

(Continued)




Name



4-chlorophenoxyacetic acid 36.3 24.7 84.4 64.8 429.6 380.84-chlorophenyl 4-chlorobenzenesulfonate 23.6 20.4 65.6 57.4 360.0 355.14-chlorophenylbenzenesulfonate 21.4 19.3 64.5 57.4 332.2 337.14-ethoxy-40fluorodiphenyldiacetylene 33.9 23.6 84.7 64.8 400.2 364.14-ethoxy-40-trifluoromethyldiphenyldiacetylene 32.7 28.5 77.0 72.1 424.9 394.44-ethoxybenzoic acid 29.4 26.0 62.2 64.8 472.8 402.14-ethoxyisonitrosoacetanilide 7.6 35.6 15.5 79.5 490.0 447.54-ethoxyphenylacetic acid 23.0 25.9 63.9 72.1 360.2 358.84-ethylbenzoic acid 14.1 20.6 36.4 57.4 386.2 359.84-ethynyl-1-[(4-ethynylphenyl)methoxy]benzene 21.2 26.1 57.1 64.8 371.2 402.84-fluorotoluene 9.4 10.3 43.2 44.3 216.5 233.94-heptanone 16.2 16.0 67.3 75.8 240.2 210.54-hexylresorcinol 19.0 30.2 55.8 83.2 341.5 362.44-hydroxy-3,5-diiodobenzonitrile 33.6 23.0 69.6 44.3 482.9 518.84-hydroxyazobenzene 33.0 19.5 77.6 44.3 425.2 440.84-hydroxybenzoic acid 30.9 22.9 63.3 44.3 488.1 518.54-hydroxyphenylacetic acid 28.4 22.8 67.0 57.4 423.6 397.24-hydroxyphenylpropionic acid 28.9 24.9 71.8 64.8 402.5 384.44-iodobenzoic acid 35.2 22.2 64.8 44.3 543.8 502.14-methoxybenzoic acid 28.4 23.1 62.0 57.4 457.8 402.44-methoxyphenol 18.3 17.1 55.7 53.7 328.4 318.54-methoxyphenylacetic acid 21.8 18.2 60.9 64.8 358.1 281.34-methoxyphenylbutyric acid 25.3 28.0 76.5 79.5 330.9 352.04-methoxyphenylpropionic acid 28.5 25.0 75.6 72.1 376.9 347.14-methyl-7-aminocoumarin 32.1 22.1 64.2 50.0 499.9 442.94-methyl-7-diethylaminocoumarin 17.9 25.5 52.0 72.1 343.8 354.04-methyl-7-dimethylaminocoumarin 23.9 24.3 57.5 53.7 416.1 453.34-methyl-7-hydroxycoumarin 29.1 22.3 63.3 50.0 460.7 446.84-methylcyclohex-1-ene 6.6 11.7 43.2 64.8 153.6 181.24-methylheptane 10.8 16.6 71.2 79.5 152.2 208.94-methylpent-1-ene 4.9 5.8 41.5 61.1 118.9 94.74-methylphenanthrene 14.1 17.4 43.4 50.0 324.9 347.74-methylsulphonyl-2,6-dinitro-N,N-

dipropylaniline28.1 35.9 66.1 86.9 424.3 413.6

4-methylthiazole 8.9 11.1 38.8 50.0 229.1 222.94-methylthio-3,5-xylyl methylcarbamate 30.4 26.3 77.1 72.1 393.8 364.74-n-butoxy-20,30,40-trifluorodiphenylacetylene 36.0 28.2 104.5 79.5 344.4 355.04-n-butoxy-40-fluorodiphenylacetylene 25.4 28.2 73.3 79.5 346.7 354.44-n-butoxy-40-trifluoromethyldiphenyldiacety-

lene25.4 28.9 61.2 86.9 414.3 332.4

4-n-butoxybenzoic acid 22.3 31.9 51.5 79.5 432.2 401.64-n-butyl-30,40-difluorodiphenylacetylene 25.3 22.8 78.2 72.1 323.5 316.24-n-butyl-30,40-difluorodiphenyldiacetylene 24.3 24.1 71.4 72.1 340.8 334.14-n-butyl-40-fluorodiphenylacetylene 18.5 22.8 56.1 72.1 329.9 315.94-n-ethoxy-20,30,40-trifluorodiphenylacetylene 32.2 22.3 90.2 64.8 356.8 344.84-n-ethoxy-20,40-difluorodiphenylacetylene 27.0 22.3 78.6 64.8 343.4 344.54-n-ethoxy-40-fluorodiphenylacetylene 22.8 22.3 64.3 64.8 354.4 344.14-n-ethyl-30,40-difluorodiphenylacetylene 16.6 16.9 55.1 57.4 301.2 294.74-n-hexyl-30,40-difluorodiphenylacetylene 24.3 30.0 77.2 86.9 314.9 345.24-n-hexylbenzoic acid 20.2 32.4 53.2 86.9 380.0 373.34-n-hexyloxy-20,30,40-trifluorodiphenylacetylene 30.8 34.1 95.7 94.3 322.0 361.94-n-hexyloxy-20,40-difluorodiphenylacetylene 34.1 34.1 106.3 94.3 320.9 361.7

(Continued)




Name



4-n-hexyloxy-30,40-difluorodiphenylacetylene 33.1 34.1 102.3 94.3 323.6 361.74-n-hexyloxy-40-trifluoromethyldiphenyldiacety-

lene34.0 34.8 86.1 101.7 394.8 342.2

4-nitro-40-methylbenzylidene aniline 27.3 16.3 67.9 57.4 402.0 283.54-nitro-5-methylphenol 27.4 17.5 68.3 50.0 401.0 349.44-nitroaniline 21.1 16.5 50.2 44.3 420.2 372.54-nitrophthalic anhydride 17.1 20.1 44.2 50.0 388.2 401.24-nitrotoluene 16.8 13.8 51.8 44.3 324.8 311.04-n-octyloxy-N-(3,5-dimethoxybenzylidene)ani-

line35.3 44.2 111.6 123.8 316.3 357.4

4-n-octyloxy-N-(3,5-dimethylbenzylidene)aniline 37.7 38.1 116.2 109.1 324.7 349.64-n-octyloxy-N-(4-methoxybenzylidene)aniline 42.3 40.4 112.1 116.4 377.3 346.94-n-pentoxy-20,30,40-trifluorodiphenylacetylene 33.1 31.2 104.8 86.9 315.8 358.74-n-pentoxy-40-fluorodiphenylacetylene 27.2 31.1 82.2 86.9 330.9 358.24-n-pentoxybenzoic acid 25.2 34.9 59.7 86.9 422.2 401.44-n-pentyl-30,40-difluorodiphenylacetylene 22.1 25.8 68.4 79.5 323.1 323.94-n-pentyl-30,40-difluorodiphenyldiacetylene 30.9 27.1 86.9 79.5 355.1 340.24-n-pentyl-40-fluorodiphenylacetylene 25.6 25.7 75.9 79.5 337.4 323.64-n-pentylbenzoic acid 16.4 29.5 41.5 79.5 395.0 370.84-n-propoxy-20,30,40-trifluorodiphenylacetylene 26.1 25.3 79.7 72.1 327.3 350.44-n-propoxy-20,40-difluorodiphenylacetylene 25.2 25.3 77.1 72.1 326.9 350.14-n-propoxy-40-fluorodiphenylacetylene 27.1 25.2 76.0 72.1 356.8 349.84-n-propoxybenzoic acid 28.1 29.0 65.9 72.1 426.7 401.84-n-propyl-30,40-difluorodiphenylacetylene 20.2 19.9 65.0 64.8 311.0 306.74-n-propyl-30,40difluorodiphenyldiacetylene 22.0 21.2 64.1 64.8 343.7 326.64-n-propyl-40-fluorodiphenylacetylene 24.1 19.8 74.4 64.8 324.0 306.34-octadecynoic acid 57.9 47.2 166.5 153.3 348.0 307.94-oxaheptane 10.8 16.9 68.0 79.5 158.4 212.34-propoxy-40-trifluoromethyldiphenyldiacetylene 18.8 25.9 59.5 79.5 315.9 326.24-propylbenzoic acid 28.1 23.6 66.5 64.8 422.0 364.340-propylbiphenyl-4-carbonitrile 22.7 23.2 67.0 64.8 338.8 358.54-tert-butylbenzoic acid 17.9 22.5 40.7 50.0 440.0 450.04-tert-butylphenol 14.5 16.5 38.9 50.0 373.2 330.14-trans-(3-fluoro-4-cyanophenyl)cyclohexyl

(E)-but-2-enoate21.1 31.7 53.7 86.9 393.2 364.5

4-trans-(4-bromophenyl)cyclohexyl (E)-2-butenoate

28.4 29.5 73.2 86.9 388.2 339.9

4-trans-(4-chlorophenyl)cyclohexyl (E)-2-butenoate

30.2 28.6 78.2 86.9 386.2 328.6

4-trans-(4-fluorophenyl)cyclohexyl (E)-2-butenoate

25.1 27.5 70.9 86.9 354.2 317.0

4-trans-(4-fluorophenylethyl)cyclohexyl(E)-butenoate

25.0 32.6 74.6 101.7 335.2 320.6

4-trans-(trifluoromethoxyphenyl)cyclohexyl(E)-but-2-enoate

21.6 32.3 63.5 94.3 340.2 342.2

4-trans-cyanocyclohexyl (E) 2-butenoate 24.4 26.5 66.6 83.2 366.2 318.850-(trifluoromethanesulphonamide)acet-20,4-

xylidide37.7 31.5 82.4 64.8 457.3 487.0

5,5-bis(3,3-dimethylbutyl)2,2,8,8-tetramethylnonane

48.5 50.7 102.7 146.0 472.7 347.2

5,5-dimethylperhydro-1,3-oxazine-2-one 28.5 30.1 64.8 68.5 440.1 440.15,6,7,8-tetrahydroquinoline 9.1 16.8 40.8 57.4 222.7 293.3

(Continued)




Name



5,6-dibutyl-5,6-bis(4-tert-butylphenyl)decane 43.1 64.0 111.7 168.1 386.0 380.65-[2-chloro-4-(trifluoromethyl)phenoxy]-2-

nitrobenzoic acid37.7 28.8 86.3 72.1 436.6 399.1

5-amino-4-chloro-2-phenyl-3(2H)-pyridazinone 26.8 29.3 55.8 61.1 479.2 479.25-bromo-6-methyl-3-(1-methylpropyl)-2,4(1H,3H)-

pyrimidinedione22.0 25.1 51.4 61.1 428.3 411.1

5-butyl-2-ethylamino-6-methylpyrimidin-4-ol 20.3 33.3 47.0 83.2 432.5 399.95-chloro-3-(1,1-dimethylethyl)-6-methyl-

2,4(1H,3H)-pyrimidinedione12.5 23.5 27.9 50.0 448.0 469.0

5-isopropyl-m-tolyl methylcarbamate 23.0 23.9 63.8 72.1 361.3 330.85-methyl N-(methylcarbamoyloxy)thioacetimidate 21.7 26.7 61.6 75.8 352.7 351.95-methyl-1,2,4-triazolo[3,4-b]benzothiazole 24.1 17.2 52.3 50.0 460.2 343.55-methylnonane 16.7 22.5 89.2 94.3 186.7 238.75-methyltetrazole 16.0 19.2 38.3 44.3 418.0 434.05-methylthiazole 7.7 11.1 32.9 50.0 232.8 222.95-nonanone 26.2 21.9 117.5 90.6 223.2 241.35-octadecynoic acid 54.4 47.2 167.4 153.3 325.0 307.96-(4-biphenyl)-1-hexene 15.1 23.0 55.0 79.5 274.5 289.26,8,9-trimethyladenine 23.1 24.2 52.7 53.7 438.0 450.16,9-dimethyl-8-butyladenine 36.0 30.7 88.0 75.8 409.2 404.66-deoxy-6-fluoro-D-glucopyranose 27.2 29.5 66.0 72.1 412.2 408.96-deoxy-D-glucopyranose 22.7 26.3 55.5 72.1 409.2 364.36-methyl-1,3-dithiolo[4,5-b]quinoxalin-2-one 29.9 22.2 67.5 50.0 443.2 443.26-octadecynoic acid 54.9 47.2 169.5 153.3 324.0 307.97,8-benzoquinoline 14.1 17.4 43.5 50.0 324.1 347.97-octadecynoic acid 53.6 47.2 166.5 153.3 322.0 307.98-(4-biphenyl)-1-octene 21.0 28.9 72.0 94.3 291.5 306.58-[4-(40-n-butylbiphenyl)]-1-octene 12.4 36.2 39.3 116.4 315.6 310.98-octadecynoic acid 55.3 47.2 172.8 153.3 320.0 307.99-fluorenone 18.1 18.3 50.8 44.3 356.4 414.59-heptadecanone 66.7 45.5 205.9 153.3 323.9 296.49H-pyrido[3,4-b]indole 25.5 22.5 54.1 50.0 471.5 449.99-methylfluorene 16.3 11.3 51.1 50.0 319.2 225.89-octadecynoic acid 54.9 47.2 172.0 153.3 319.0 307.9a-(trifluoromethoxy)-a,a-difluoromethyl acetate 8.5 15.7 50.8 68.5 167.4 229.8a,a0-dibromo-m-xylene 23.7 18.2 67.6 61.1 350.2 297.5a,a0-dibromo-o-xylene 26.8 18.2 72.7 61.1 368.2 297.5a,a0-dichloro-m-xylene 19.5 16.5 63.5 61.1 307.2 270.7a,a0-dichloro-o-xylene 21.3 16.5 64.8 61.1 328.2 270.7a,a0-dichloro-p-xylene 24.0 16.5 64.2 61.1 373.2 270.7a-alanyl-a-alanine (DL) 33.2 33.1 68.7 72.1 483.2 458.5Acebutolol — 50.5 — 120.1 394.2 420.4Acenaphthene 21.5 14.9 58.5 44.3 366.6 336.7Acenaphthylene 15.3 13.3 42.4 44.3 362.0 300.7Acetaldehyde 5.5 8.8 22.5 50.0 242.9 175.7Acetamide 15.6 16.2 44.2 50.0 353.0 323.3Acetanilide 21.7 21.5 55.9 57.4 387.5 374.0Acetohexamide — 37.5 — 94.3 461.2 398.1Acetone 5.7 8.8 32.4 44.3 176.6 199.6Acetonitile 9.1 9.3 39.5 50.0 229.3 186.7Acetylacetone enol 14.5 12.3 56.9 50.0 254.8 245.8

(Continued)




Name



Acetylene 7.2 8.9 37.3 44.3 192.4 200.8a-chloroacetic acid 14.1 15.9 42.2 53.7 334.4 295.3a-chloroacetic acid 16.3 15.9 48.8 53.7 334.3 295.3Acridine 18.6 17.4 48.5 44.3 383.2 393.1Acrylamide 15.3 16.9 42.8 50.0 358.0 337.3Acrylic acid 11.2 16.1 39.1 44.3 285.5 364.3Acrylonitrile 7.4 10.6 39.1 50.0 189.6 211.0a-D-glucopyranose (a-D-glucose) 34.3 32.7 81.0 72.1 423.2 453.0a-D-glucose 31.4 32.7 75.9 72.1 414.0 453.0Adipic acid 34.9 29.9 81.7 79.5 426.4 376.1Alanylglycine (with decomp) 56.6 32.7 111.4 72.1 508.0 453.8Albendazole — 40.1 — 86.9 482.2 460.9Aldicarb — 29.4 — 83.2 372.2 353.7Aldoxycarb — 36.2 — 79.5 414.2 454.7Allobarbitiol 32.3 26.6 73.0 68.5 442.6 389.0a-methylacrylic acid 8.1 15.1 28.0 50.0 287.5 301.8a-methylstyrene 11.9 10.0 47.5 50.0 250.8 200.5Ametryn — 28.8 — 75.8 358.2 379.3Aminocarb — 24.9 — 72.1 367.2 344.6Amobarbital — 34.8 — 83.2 429.2 418.5a-naphthol 23.0 16.8 62.4 50.0 369.0 335.5a-naphthyl acetate 20.2 22.6 63.3 57.4 319.2 394.1Androstanolone 27.1 22.1 59.6 50.0 454.0 441.7Anilazine — 26.6 — 57.4 433.2 464.0Aniline 10.5 13.0 39.5 44.3 267.1 294.9Anisaldazine 29.8 28.6 67.3 64.8 442.0 442.0Anthracene 29.4 16.6 60.1 38.5 488.9 431.0Anthraquinone 32.6 23.3 58.4 38.5 558.0 604.4Aprobarbital — 27.8 — 72.1 414.2 385.3Atenolol — 42.5 — 101.7 420.2 418.5Atrazine — 30.3 — 75.8 448.2 399.1Azelaic acid 32.7 38.8 86.0 101.7 380.0 381.2Azimsulfuron — 47.5 — 90.6 443.2 523.7Azoxybenzene 17.9 18.9 58.0 61.1 309.2 309.2Azulene 17.5 13.1 46.9 44.3 373.5 295.2b(4-chlorophenoxy)-a-(1,1-dimethylethyl)-1H-

1,2,4-triazole-1-ethanol24.5 32.9 64.8 79.5 377.8 413.5

b-alanyl-b-alanine 58.3 33.1 121.4 72.1 480.1 458.5Barbital 25.0 30.6 54.0 61.1 462.6 500.8Beclomethasone-17,21-dipropionate — 38.1 — 90.6 393.2 421.0Bendiocarb — 28.7 — 64.8 403.2 443.6Bendroflumethiazide — 29.9 — 57.4 495.2 520.8Benfluralin — 30.4 — 83.2 339.2 365.1Benzaldehyde 9.3 13.0 43.2 44.3 216.0 293.0Benzamide 18.5 20.0 46.0 50.0 402.3 399.6Benzanilide 29.6 24.8 67.8 57.4 436.5 431.4Benzene 9.9 9.5 35.4 29.4 278.7 324.4Benzene-hexa-n-hexanoate 74.7 95.3 281.7 271.5 368.7 351.0Benzidine 19.1 21.8 47.7 38.5 400.2 565.0Benzil 23.7 21.0 64.5 50.0 368.0 420.3Benzimidazole 19.3 19.0 43.4 44.3 443.2 428.6Benzo[c]cinnoline 20.9 16.2 48.4 44.3 432.2 366.9

(Continued)




Name



Benzofluoranthene 18.5 17.4 43.6 50.0 424.0 348.9Benzoic acid 18.0 19.2 45.5 44.3 395.5 434.7Benzoic anhydride 17.2 15.2 54.8 57.4 313.2 265.6Benzonitrile 11.0 13.7 42.2 44.3 260.3 308.9Benzophenone 18.4 14.5 56.7 44.3 324.2 328.8Benzothiazole 12.8 13.9 46.4 50.0 275.6 277.6Benzothiophene 11.8 13.1 38.9 50.0 304.5 261.6Benzotrichloride 14.0 14.4 59.1 50.0 236.0 288.6Benzotrifluoride 13.8 9.0 56.4 50.0 244.0 179.4Benzoxazole 16.8 12.4 55.5 50.0 302.5 247.5Benzthiazide — 36.7 — 72.1 508.2 508.2Benzyl alcohol 8.8 14.4 34.1 53.7 257.6 268.1Benzyl benzoate 20.4 22.3 69.7 64.8 293.1 344.6Benzylbromide 13.2 13.9 48.6 53.7 271.8 258.0Benzyliodide 13.2 15.8 44.1 53.7 299.5 293.6Benzylmethylsulfone 25.5 20.5 63.7 53.7 400.5 381.4Betamethasone — 28.0 — 53.7 503.0 520.9Betamethasone-17-valerate — 37.5 — 86.9 456.0 431.6Beta-sitosterol — 31.2 — 86.9 413.3 358.6Betaxolol — 41.7 — 120.1 344.2 346.9Biphenyl 18.7 14.7 54.6 38.5 341.5 382.5bis(2-cyanoethyl)-N-nitroamine 45.0 30.4 137.6 79.5 327.0 382.0bis-(4-aminophenyl)methane 9.2 23.3 25.4 57.4 363.7 405.8bis(4-chlorophenyl)acetic acid 31.7 25.8 71.9 57.4 440.2 450.3bis-[3,5-di-tert-butyl-4-hydroxybenzyl]sulfide 43.1 41.6 103.3 101.7 417.2 409.6bis-hydroxyethylpiperazine 25.9 32.2 64.0 94.3 405.0 341.7Bisoprolol — 41.7 — 131.2 373.2 318.0Bromobenzene 10.7 11.6 44.1 44.3 242.4 261.0Bromocyclohexane 10.8 16.2 49.7 72.1 216.9 225.0Bromomethane 6.0 6.4 33.3 50.0 179.5 128.6Bromotrichloromethane 7.7 9.9 28.7 40.9 267.5 242.6Butabarbital — 31.9 — 75.8 438.2 420.4Butacarb — 27.9 — 64.8 376.2 430.1Butalbital — 30.8 — 79.5 412.2 386.7Butanal 11.1 12.4 62.7 61.1 176.8 202.2Butane 7.2 9.4 53.6 57.4 134.9 164.2Butanoic acid 11.1 16.7 41.8 61.1 264.7 273.7Butocarboxim — 24.6 — 83.2 298.2 295.5Butoxycarboxim — 30.4 — 79.5 360.2 381.7Butyl 4-aminobenzoate 20.5 27.3 61.8 79.5 331.1 342.7Butyl 9-hydroxy-9H-fluorene-9-carboxylate 25.6 25.7 74.3 79.5 343.9 323.1Butyl acrylate 17.3 20.6 82.6 79.5 209.5 259.4Butyl alcohol 9.3 15.8 50.5 64.8 183.9 244.2Butyl benzyl phthalate — 36.5 — 101.7 238.2 359.2Butyl butanoate 14.9 21.5 82.2 90.6 181.7 236.8Butyl ethyl sulfide 12.4 18.1 69.6 79.5 178.1 228.0Butyl octadecanoate 39.7 62.7 132.8 197.6 299.7 317.4Caffeine 24.4 26.3 47.6 50.0 512.0 526.5Carbaryl — 24.9 — 64.8 418.2 383.8Carbazole 26.9 21.7 52.2 44.3 516.0 490.2Carbendazim — 30.8 — 64.8 523.2 474.9Carbon tetrabromide 10.7 12.4 29.5 29.4 363.2 421.1

(Continued)




Name



Carbon tetrachloride 7.8 9.1 31.3 29.4 249.0 309.6Carbon tetrafluoride 2.4 1.8 27.0 29.4 89.6 62.0Carbutamide — 37.4 — 90.6 417.2 412.8Carvedilol — 51.4 — 116.4 388.2 441.3Chlorbromuron — 27.3 — 72.1 369.2 378.7Chlorimuron — 43.7 — 98.0 454.2 445.8Chlorobenzene 9.6 10.6 41.9 44.3 227.9 238.7Chlorocyclohexane 10.5 15.4 45.7 72.1 229.3 213.7Chlorocyclopentane 8.7 13.1 48.6 64.8 180.0 202.1Chlorodifluoromethane 4.2 2.8 36.2 50.0 115.7 56.1Chloroethane 4.5 8.6 33.0 50.0 134.8 171.2Chloroethyl methacrylate 17.0 18.7 72.3 72.1 235.1 259.8Chloropentafluorobenzene 14.3 10.7 55.5 44.3 257.5 241.2Chlorothiazide — 30.5 — 50.0 616.2 610.5Chlorotoluron — 26.8 — 64.8 421.2 414.5Chlorotrifluoroethylene 5.6 5.7 48.3 50.0 115.0 113.1Chloroxuron — 32.4 — 75.8 424.2 426.6Chlorpropamide — 30.5 — 83.2 400.2 366.3Chlorsulfuron — 32.3 — 79.5 449.2 406.5Cholesterol acetate — 32.1 — 90.6 388.0 354.0Cholesterol benzoate* — 37.9 — 94.3 419.0 402.3Cholesterol* 30.9 30.0 73.4 79.5 421.0 376.7Chroman 16.3 18.0 60.3 57.4 269.8 314.0Chromone 17.3 18.5 52.4 50.0 330.3 369.9Chrysene 29.4 20.1 55.3 44.3 531.4 454.8Cinnamic acid 22.6 24.6 55.7 57.4 406.2 428.2Cinnamic anhydride 32.8 25.9 102.0 72.1 321.2 359.1Cinnamyl alcohol 15.7 16.4 51.0 61.1 308.2 268.4cis,cis-1,3,5-tri-tert-butylcyclohexane 26.8 26.2 68.1 64.8 393.2 403.9cis,trans-1,3,5-tri-tert-butylcyclohexane 18.0 26.2 53.2 64.8 338.2 403.9cis-1,2-cyclohexanediol 23.8 19.5 64.1 72.1 371.6 269.8cis-1,2-dimethylcyclohexane 12.3 12.7 55.2 72.1 223.3 175.6cis-1,2-dimethylcyclopentane 12.0 10.3 54.6 64.8 219.4 159.7cis-1,3-dimethylcyclohexane 10.8 12.7 54.8 72.1 197.6 175.6cis-1,4-dimethylcyclohexane 9.3 12.7 50.0 72.1 185.7 175.6cis-1,4-di-tert-butylcyclohexane 8.8 21.6 30.0 79.5 293.2 271.9cis-2-butene 7.3 5.1 54.4 44.3 134.3 116.2cis-2-hexene 8.9 8.7 67.3 64.8 132.0 134.5cis-2-pentene 7.1 5.8 58.4 57.4 121.8 100.4cis-3-chloro-2-butenoic acid 13.8 18.6 41.4 53.7 333.7 347.2cis-6-octadecenoic acid 47.5 49.1 156.4 153.3 303.7 319.9cis-9-octadecenoic acid 39.6 49.1 138.2 153.3 286.5 319.9cis-crotonic acid 12.6 17.4 36.5 53.7 344.4 323.9Coronene 19.2 21.2 27.0 29.4 710.5 720.7Cortisone 36.9 29.9 74.5 53.7 495.0 556.7Cortisone acetate 38.4 32.0 75.5 64.8 509.0 493.5Coumarin 19.1 17.9 55.9 50.0 342.1 358.5Cyanamide 8.8 9.8 27.6 30.9 317.2 317.2Cyanazine — 37.3 — 75.8 440.2 491.3Cyanoacetamide 22.9 21.1 59.1 53.7 387.3 393.1Cyanocyclohexane 13.5 17.7 47.3 72.1 285.1 244.7Cyanogen 8.1 10.9 33.1 44.3 245.3 245.3

(Continued)




Name



Cycloate — 27.8 — 98.0 284.7 283.8Cyclobutane 8.2 9.3 45.1 44.3 182.4 210.6Cycloheptane 12.6 16.3 47.6 79.5 265.1 205.1Cycloheptanol 8.0 19.1 28.5 79.5 280.3 239.6Cycloheptatriene 3.5 11.5 17.7 57.4 198.0 201.1Cycloheptene 9.1 14.7 42.1 72.1 217.0 204.0Cyclohexane 12.8 14.0 45.8 72.1 279.8 193.8Cyclohexanethiol 10.0 13.4 52.7 72.1 189.6 185.9Cyclohexanol 11.7 16.7 39.3 72.1 297.0 231.8Cyclohexanone 10.9 15.9 44.6 68.5 245.2 232.7Cyclohexanone oxime 9.7 17.7 35.4 64.8 273.4 273.4Cyclohexene 8.5 12.4 49.9 64.8 169.7 191.3Cyclohexylbenzene 15.3 18.6 54.5 68.5 280.5 272.4Cycloocta-1,5-diene 9.8 15.5 48.2 72.1 204.0 214.3Cyclooctane 14.1 18.6 48.9 86.9 288.0 214.5Cyclooctanol 4.5 21.4 15.1 86.9 295.0 246.0Cyclooctatetraene 11.3 12.3 41.9 38.5 268.5 319.0Cyclooctene 15.2 17.1 58.5 79.5 259.2 214.4Cyclopentadiene 8.0 8.5 45.4 44.3 176.6 191.4Cyclopentane 8.3 11.7 46.0 64.8 179.7 179.9Cyclopentanethiol 7.8 11.1 50.4 64.8 155.4 171.1Cyclopentanol 6.2 14.4 24.3 64.8 257.4 222.2Cyclopentene 4.1 10.1 29.8 57.4 138.1 175.3Cyclopentyl methyl sulfide 10.1 13.8 59.4 68.5 169.9 201.7Cyclopentylamine 8.8 16.4 46.2 64.8 190.4 253.2Cyclopropane 5.4 7.0 37.4 35.1 145.6 198.9Cyclopropylamine 13.2 11.7 55.4 44.3 237.8 265.2Cyprazine — 30.1 — 68.5 440.2 440.2D mannitol 56.1 35.1 127.8 86.9 439.1 403.5D sorbitol 30.2 35.1 82.4 86.9 366.5 403.5Dacthal — 24.4 — 68.5 428.2 356.1Daimuron — 36.5 — 75.8 476.2 481.1Decachlorobiphenyl 39.3 25.0 68.1 38.5 577.7 649.8Decacyclene 25.4 31.8 38.1 50.0 666.0 635.4Decanal 30.6 30.0 114.1 105.4 268.2 285.2Decanoic acid 27.8 34.4 91.4 105.4 304.5 326.6Decyl methacrylate 30.6 33.8 121.9 116.4 250.7 290.1Deoxycorticosterone 28.0 25.5 67.6 53.7 414.0 475.7Deoxycorticosterone acetate 29.7 26.1 69.0 64.8 430.0 402.6Desmetryn — 25.8 — 75.8 358.2 340.4Desoxycorticosterone pivalate — 30.8 — 64.8 476.2 476.2Dexamethasone 42.0 28.0 78.0 53.7 539.0 520.9Diallate — 21.7 — 90.6 298.2 239.3Diaminoethane 23.1 14.2 81.2 57.4 284.2 247.2Dibenzo[c,e][1,2]dithiin 19.3 18.2 50.0 44.3 386.2 411.6Dibenzodioxin 23.2 16.8 58.6 38.5 395.7 435.9Dibenzofuran 18.6 15.1 52.3 44.3 355.7 341.2Dibenzothiophene 21.6 16.6 58.2 44.3 371.0 375.3Dibromodichloromethane 8.5 10.7 28.8 44.3 294.4 242.6Dibromodifluoroethylene 7.0 8.6 43.2 44.3 162.8 195.2Dibutyl phthalate — 38.0 — 112.7 238.2 336.6Dichloroacetic acid 12.3 17.3 43.1 50.0 286.5 345.3

(Continued)




Name



Dichloromethane 6.2 9.6 34.6 50.0 178.2 192.7Dicyanomethane 10.8 14.3 35.4 50.0 305.0 285.5Dienestrol — 25.0 — 57.4 500.2 435.8Diethyl disulfide 9.4 15.0 54.8 72.1 171.6 208.5Diethyl ether 7.2 11.0 45.8 64.8 156.9 169.7Diethyl o-phthalate 18.0 26.2 66.7 83.2 269.9 314.3Diethyl phthalate — 26.2 — 83.2 270.2 314.3Diethyl sulfide 11.9 12.2 70.4 64.8 169.2 188.9Diethyl terephthalate 24.7 26.2 77.8 83.2 317.2 314.3Diethylstilbestrol 31.6 27.6 71.6 72.1 442.0 382.3Difenoxuron — 35.2 — 83.2 412.2 422.8Diflubenzuron — 32.7 — 72.1 512.2 452.6Difluoromethane 4.4 6.0 32.0 50.0 136.4 119.9Dihydroxyethane 10.0 16.3 38.2 57.4 260.6 284.4Diiodomethane 12.1 15.1 43.2 50.0 279.2 302.0Diisopropyl ketone 11.2 10.7 54.7 61.1 204.8 175.9Diisopropyl sulfide 10.4 8.9 53.4 64.8 195.1 137.7Dimepiperate — 29.5 — 86.9 312.2 339.5Dimetan — 23.4 — 72.1 318.7 324.1Dimethametryn — 30.1 — 90.6 338.2 331.7Dimethoxymethane 8.3 9.6 49.6 64.8 168.0 148.4Dimethyl (2,2,2-trichloro-1-hydroxyethyl)phos-

phonate25.0 24.9 65.1 64.8 384.0 384.0

Dimethyl amine 5.4 8.2 29.7 50.0 181.0 164.7Dimethyl ether 4.9 5.1 37.5 50.0 131.7 101.8Dimethyl fumarate 35.2 21.0 93.7 72.1 375.0 290.5Dimethyl maleate 14.6 21.0 57.6 72.1 254.0 290.5Dimethyl oxalate 21.1 29.5 64.3 64.8 327.6 455.9Dimethyl phthalate — 20.3 — 68.5 275.2 295.9Dimethyl sulfide 8.0 6.3 45.6 50.0 174.9 126.7Dimethyl sulfoxide 14.4 12.9 49.3 44.3 291.7 291.7Dimethyl-2,3,5,6-tetrachloro-1,4-benzenedicar-

boxylate30.2 24.4 70.0 68.5 431.7 356.1

Dimethylaminoethyl methacrylate 16.9 19.7 70.9 79.5 237.7 247.3Dimethyldisulfide 9.2 8.3 48.8 57.4 188.4 145.0Dimethylsulfone 18.3 14.5 47.9 44.3 382.0 328.7di-n-butyl succinate 29.2 33.5 119.7 123.8 244.1 270.4di-n-butyl sulfide 18.6 24.0 93.9 94.3 198.1 254.8Diphenyl ether 17.2 15.8 57.4 57.4 300.0 275.9Diphenyl phthalate — 30.9 — 75.8 345.2 407.5Diphenyl sulfone 21.8 19.4 54.7 50.0 398.2 388.2Diphenylacetic acid 31.3 23.8 74.3 57.4 420.4 414.4Diphenylacetylene 20.5 15.5 61.4 38.5 334.0 401.6Diphenylamine 17.9 21.1 54.8 57.4 326.2 367.1Diphenylcarbinol 23.0 19.0 67.9 57.4 338.5 331.6Diphenylmethane 18.6 16.3 62.3 57.4 298.3 283.4Diphenylsulfide 14.0 15.2 54.2 57.4 258.0 265.7Dipropalin — 31.7 — 83.2 353.2 381.3Dipropetryn — 30.1 — 90.6 378.2 331.7Dipropyl disulfide 13.8 20.1 73.6 86.9 187.7 231.5Dipropyl sulfide 12.1 18.1 71.2 79.5 170.4 228.0Diuron — 27.1 — 64.8 432.2 418.2

(Continued)




Name



DL 3,6-dimethyl-1,4-dioxane-2,5-dione 24.7 17.7 62.1 44.3 397.5 399.1DL lactic acid 11.3 17.3 39.1 53.7 289.9 322.4d-limonene 11.4 14.8 57.1 61.1 199.2 242.9Dodecane 36.8 33.0 139.7 116.4 263.6 283.5Dodecanedioic acid 50.6 47.6 125.6 123.8 402.5 384.5Dodecanoic acid 36.7 40.3 115.7 120.1 316.9 335.5Dodecanol 40.2 39.4 133.8 123.8 300.2 318.3Dotriacontane 117.9 92.0 345.1 271.5 343.5 338.9Dromostanolone propionate — 24.2 — 61.1 399.2 395.7Dulcitol 65.1 35.1 141.4 86.9 460.3 403.5d-valerolactone 11.3 16.5 42.9 68.5 263.0 240.7Dydrogesterone — 19.9 — 50.0 442.2 397.7E-3-chloro-2-butenoic acid 13.8 19.9 41.4 53.7 333.7 371.3e-caprolactam 16.1 25.7 46.9 75.8 343.3 338.8e-caprolactone 13.8 18.8 50.8 75.8 272.0 248.0Eicosanoic acid 69.2 63.9 198.7 182.9 348.2 349.4Esmolol — 38.4 — 116.4 323.2 329.6Estradiol 0.0 23.6 — 50.0 452.0 471.0Estradiol-17-cypionate — 36.7 — 83.2 424.2 441.2Estriol 0.0 26.3 — 50.0 555.0 525.9Estrone 48.0 22.8 90.1 50.0 533.2 455.1Ethalfluralin — 24.8 — 72.1 332.2 343.9Ethane 2.8 3.5 31.2 25.2 89.5 140.0Ethanethioamide 18.4 19.3 47.6 50.0 385.7 385.7Ethanoic acid 11.7 13.2 39.2 44.3 298.7 297.2Ethanol 9.1 9.9 57.4 50.0 158.8 198.4Ethiofencarb — 28.5 — 86.9 306.6 327.9Ethyl [3-[[(phenylamino)carbonyl]oxy]phenylcar-

bamate32.8 41.4 83.1 86.9 394.1 476.2

Ethyl 2-hydroxy-2,2-bis-(4-chlorophenyl)acetate 23.5 26.2 75.6 72.1 310.4 363.2Ethyl 4-aminobenzoate 23.6 21.4 64.9 64.8 362.8 329.8Ethyl acetate 10.5 12.0 55.4 61.1 189.3 196.3Ethyl carbamate 15.2 20.1 47.3 61.1 321.9 329.5Ethyl cyanoacetate 11.8 16.9 47.7 68.5 246.8 247.3Ethyl docosanoate 28.7 68.6 90.4 212.4 321.0 323.1Ethyl dodecanoate 0.0 39.1 — 138.6 271.5 282.5Ethyl eicosanoate 23.4 62.7 69.3 197.6 396.7 317.4Ethyl hexaconsanate 40.3 80.4 124.8 241.9 322.7 332.5Ethyl hexadecanoate 15.1 50.9 50.9 168.1 296.4 303.0Ethyl mercaptan 5.0 6.6 25.4 50.0 195.3 131.1Ethyl methyl sulfide 9.8 9.3 58.4 57.4 167.2 161.8Ethyl N-benzoyl-n-(3,4-dichlorophenyl)-dl-

alaninate27.1 27.6 79.2 79.5 341.7 347.0

Ethyl nitrate 8.5 8.7 47.8 50.0 178.6 174.4Ethyl phenyl carbamate 16.3 22.1 49.9 64.8 326.0 340.9Ethyl propyl ether 8.4 13.9 57.6 72.1 145.7 193.2Ethyl propyl sulfide 10.6 15.2 67.8 72.1 156.1 210.4Ethyl tetracosanate 34.1 86.3 105.3 256.7 327.4 336.3Ethyl triacontanoate 52.3 92.2 154.0 271.5 341.5 339.7Ethyl(1,1-dimethylpropyl)malononitrile 19.3 22.5 62.6 72.1 307.5 312.4Ethylbenzene 9.2 10.9 51.4 53.7 178.2 203.8Ethylcyclohexane 8.3 16.3 51.6 75.8 161.4 214.6

(Continued)




Name



Ethylcyclopentane 6.9 13.9 50.9 68.5 134.7 203.7Ethylene 3.4 2.6 32.2 38.5 104.0 67.6Ethylene carbonate 13.3 16.4 43.0 61.1 309.5 269.2Ethylene oxalate 13.4 18.6 32.3 64.8 415.0 286.7Ethylene oxide 5.2 9.0 32.2 44.3 160.7 202.9Ethylestrenol — 19.8 — 50.0 350.2 395.4Ethylmethylsulfone 11.3 15.2 36.7 50.0 307.7 303.2Ethynodiol diacetate — 25.8 — 64.8 399.2 398.3Ethynyl estradiol — 17.5 — 50.0 456.2 349.8Fenobucarb — 26.0 — 79.5 304.7 327.2Fenothiocarb — 33.8 — 101.7 313.7 332.1Fenuron — 25.0 — 64.8 406.2 386.4Flazasulfuron — 38.4 — 86.9 441.2 442.3Flufenoxuron — 38.4 — 83.2 444.2 461.6Flumethiazide — 28.9 — 50.0 573.2 578.7Fluocinolone acetonide — 31.8 — 53.7 539.2 591.8Fluocinonide — 33.8 — 64.8 583.2 522.5Fluometuron — 24.5 — 64.8 437.2 377.7Fluorene 19.6 15.5 50.5 44.3 387.9 350.5Fluorobenzene 11.3 9.6 49.0 44.3 230.9 216.0Fluorometholone — 25.9 — 50.0 568.2 518.6Fluorotrichloromethane 6.9 7.3 42.4 40.9 162.7 178.1Flurandrenolide — 31.8 — 53.7 523.2 592.4Forchlorfenuron — 33.6 — 68.5 440.2 490.4Furan 6.4 8.0 33.9 44.3 187.6 181.7Furfural 14.4 12.3 61.1 50.0 235.1 246.6Furfuryl alcohol 13.1 12.9 50.7 53.7 258.6 240.2Glutaric acid 23.4 27.0 63.0 72.1 371.0 373.7Glyburide — 59.4 — 127.5 442.2 465.6Glyceryl triacetate 25.8 27.3 93.7 98.0 275.3 278.2Glyceryl trilaurate 123.5 108.7 386.6 315.8 319.5 344.4Glyceryl trimyristate 152.2 126.4 460.9 360.0 330.2 351.1Glyceryl tripalmitate 179.4 144.1 529.3 404.3 338.9 356.4Glyceryl tristearate 203.3 161.8 588.0 448.6 345.7 360.7Halosulfuron — 41.1 — 98.0 449.2 419.5Heptabarbital — 39.3 — 83.2 447.2 472.0Heptadecanoic acid 58.8 55.1 176.2 160.7 334.3 342.5Heptanal 22.9 21.2 99.8 83.2 229.3 254.7Heptane 14.0 18.3 76.9 79.5 182.6 229.7Heptanoic acid 17.8 25.6 67.2 83.2 265.8 307.2Hexachlorobenzene 23.9 15.7 47.2 29.4 505.0 534.5Hexachlorocyclopropane 18.6 14.3 49.5 35.1 376.0 406.1Hexachloroethane 24.4 16.2 53.2 35.1 458.0 461.3Hexacontane 186.8 174.6 500.4 478.2 373.2 365.1Hexadecane 53.4 44.8 176.8 153.3 291.1 292.2Hexadecanoic acid 54.8 52.1 163.3 153.3 335.7 339.8Hexaflumuron — 42.6 — 94.3 476.7 451.7Hexafluoroacetone 8.4 6.1 56.7 50.0 147.7 122.5Hexafluorobenzene 11.6 9.7 41.6 29.4 278.3 328.9Hexafluoroethane 8.9 5.3 51.4 25.2 173.1 210.6Hexamethylbenzene 22.4 14.3 51.0 29.4 438.7 486.1Hexanal 15.4 18.2 63.3 75.8 243.2 240.6

(Continued)




Name



Hexanamide 25.1 25.6 67.1 75.8 374.0 338.0Hexatriacontane 129.3 103.8 371.1 301.0 349.2 344.8Hexyl ethanoate 19.8 23.8 93.5 90.6 212.1 262.5Hexyl N-phenylcarbamate 32.8 33.9 99.9 94.3 328.0 359.3Hydrazobenzene (1,2-diphenylhydrazine) 17.7 26.1 43.3 64.8 407.2 402.9Hydrochlorothiazide — 29.6 — 50.0 547.2 592.2Hydrocinnamic acid 17.7 21.2 55.0 64.8 321.2 327.2Hydrocortisone 35.8 30.7 73.7 53.7 485.0 571.6Hydrocortisone 21-heptanoate — 45.2 — 101.7 384.2 444.2Hydrocortisone 21-hexanoate — 42.2 — 94.3 388.2 447.7Hydrocortisone-17-butyrate — 37.3 — 79.5 395.0 468.8Hydrocortisone-21-acetate 37.0 32.8 74.5 64.8 497.0 505.7Hydrocortisone-21-butyrate — 36.3 — 79.5 463.2 456.7Hydrocortisone-21-propionate — 33.4 — 72.1 484.2 462.6Hydrocortisone-21-valerate — 39.3 — 86.9 457.2 451.8Hydroflumethiazide — 28.0 — 50.0 543.7 560.4Imazosulfuron — 43.7 — 86.9 456.2 502.7Imidazole 12.8 15.4 35.4 50.0 361.9 308.7Indene 10.2 12.1 37.5 50.0 271.7 242.2Iodobenzene 9.8 12.5 40.3 44.3 241.8 282.8Iodomethane 9.1 8.3 44.1 40.9 206.8 204.1Ipazine — 28.3 — 83.2 360.2 340.6Isobutane 4.6 4.8 40.1 40.9 113.7 117.7Isobutene 5.9 6.2 44.7 44.3 132.4 139.7Isobutyl alcohol 6.3 11.2 36.9 57.4 171.2 195.4Isobutyl mercaptan 5.0 7.8 38.8 57.4 128.3 136.8Isochroman 16.8 18.0 60.4 57.4 277.5 314.0Isonicotinic acid 32.1 20.0 54.2 44.3 593.0 452.8Isoprocarb — 23.1 — 72.1 367.2 319.8Isopropyl 4,40-dibromobenzilate 24.6 26.5 70.5 72.1 348.1 367.5Isopropyl ether 12.1 7.7 64.2 64.8 187.8 118.5Isopropyl methyl ketone 9.3 9.8 51.9 53.7 180.0 182.3Isopropyl methyl sulfide 9.4 7.6 54.5 57.4 171.7 132.9Isopropyl nitrate 10.1 10.5 52.9 50.0 190.9 209.9Isopropyl phenylcarbamate 19.4 22.6 53.9 72.1 359.5 313.5Isopropyl-3-chlorophenylcarbamate 17.8 23.6 56.5 72.1 313.9 327.8Isopropylbenzene 7.3 11.3 41.3 53.7 177.1 210.1Isoproturon — 26.8 — 72.1 431.2 371.1isoquinoline 13.5 13.9 45.2 50.0 299.6 277.3Isouron — 26.8 — 64.8 392.7 414.0L-carvone 11.6 16.8 46.6 50.0 247.7 335.7Levulinic acid 9.2 19.7 30.1 64.8 306.2 304.1L-iditol 30.9 35.1 87.6 86.9 352.8 403.5Linoelaidic acid 47.7 41.0 157.4 138.6 303.0 295.6Linuron — 26.3 — 72.1 367.2 365.0Lufenuron — 44.2 — 94.3 439.2 469.1Lynestrenol — 17.9 — 50.0 432.2 358.1m-(methylamino)benzoic acid — 23.0 — 53.7 402.2 428.9m-acetamidobenzoic acid — 31.2 — 61.1 523.2 510.3m-acetotoluidide — 22.3 — 57.4 339.2 387.8m-acetoxybenzoic acid — 24.1 — 57.4 404.2 419.3Maleic anhydride 12.3 13.0 37.6 44.3 325.7 293.5

(Continued)




Name



Malonamide 37.7 27.9 85.1 57.4 443.0 486.9m-alpha-bromotolunitrile — 18.0 — 53.7 366.2 335.0m-aminoacetanilide — 25.0 — 57.4 361.2 435.3m-aminobenzaldehyde — 16.5 — 50.0 303.2 329.6m-aminobenzamide — 23.5 — 50.0 384.2 469.9m-aminobenzyl alcohol — 17.9 — 53.7 370.2 333.5m-aminophenol 23.0 16.8 57.6 50.0 399.0 335.1m-benzenedicarboxylic acid — 28.9 — 44.3 621.2 653.9m-bromoacetanilide — 23.5 — 57.4 361.2 409.2m-bromoacetophenone — 15.7 — 50.0 281.2 314.5m-bromoaniline — 15.1 — 50.0 291.2 301.3m-bromobenzamide — 22.0 — 50.0 428.2 439.9m-bromobenzoic acid — 21.3 — 50.0 428.2 425.0m-bromobenzonitrile — 15.7 — 50.0 311.2 313.7m-bromobenzyl bromide — 15.9 — 53.7 314.2 295.5m-bromomethylbenzoic acid — 23.6 — 53.7 429.2 438.7m-bromophenol 15.1 15.3 49.3 50.0 306.2 305.2m-bromophenyl urea — 26.7 — 57.4 438.2 464.8m-bromotoluene — 12.3 — 50.0 233.2 246.8m-chloroacetanilide — 22.5 — 57.4 352.2 392.0m-chloroaniline — 14.1 — 50.0 263.2 281.5m-chlorobenzaldehyde — 14.0 — 50.0 291.2 279.9m-chlorobenzamide — 21.0 — 50.0 407.2 420.2m-chlorobenzonitrile — 14.7 — 50.0 314.2 293.9m-chlorobenzyl bromide — 14.9 — 53.7 295.2 277.2m-chloroethylbenzene — 12.0 — 53.7 210.6 223.0m-chlorotoluene — 11.4 — 50.0 225.2 227.1m-cyanoaniline — 17.2 — 50.0 326.2 343.6m-cyanobenzaldehyde — 17.1 — 50.0 351.2 342.0m-cyanobenzoic acid — 23.4 — 50.0 490.2 467.4m-cymene — 12.1 — 53.7 209.5 224.8m-diacetylbenzene — 17.9 — 53.7 305.2 333.0m-diethylbenzene — 12.4 — 61.1 189.3 202.2m-diethynylbenzene — 14.8 — 44.3 276.2 334.7Mebendazole — 35.8 — 72.1 561.7 495.8Mestanolone — 21.1 — 50.0 465.2 421.9Methabenzthiazuron — 31.8 — 64.8 393.2 491.4Methacrylamide 15.0 15.8 39.0 50.0 385.1 316.7Methandienone — 18.5 — 50.0 436.2 369.2Methanethiol 6.1 3.6 40.9 40.9 150.2 88.2Methanol 3.8 7.0 21.5 30.9 175.3 225.6Methiocarb — 26.3 — 72.1 393.2 364.7Methomyl — 26.7 — 75.8 351.2 351.9m-ethoxyacetanilide — 28.3 — 72.1 369.2 391.8m-ethoxybenzamide — 26.8 — 64.8 412.2 413.6Methoxybenzene 14.1 13.4 48.0 53.7 293.2 249.4m-ethoxybenzoic acid — 26.0 — 61.1 410.2 426.4m-ethoxyphenyl acetate — 21.2 — 72.1 307.2 293.4Methyclothiazide — 27.8 — 53.7 498.2 518.6Methyl 2-(2,4,5-trichlorophenoxy)acetate 30.5 22.6 84.2 72.1 361.9 313.4Methyl 2-(2,4,5-trichlorophenoxy)butyrate 28.9 25.9 91.2 79.5 316.5 325.6Methyl 2-(2,4,5-trichlorophenoxy)propionate 32.0 22.9 88.6 72.1 360.6 318.1

(Continued)




Name



Methyl 2-(4-(2,4-dichlorophenoxy)phenoxy)pro-pionate

27.1 28.2 86.1 79.5 314.4 354.8

Methyl 2,4-dichlorophenoxyacetate 25.1 21.6 79.6 72.1 315.4 299.1Methyl 3,6-dichloro-2-methoxybenzoate 18.5 20.8 60.7 64.8 304.6 321.3Methyl 3-m-tolylcarbamoyloxyphenylcarbamate 39.6 39.2 93.5 79.5 423.8 493.3Methyl 4-(2,4-dichlorophenoxy)butyrate 32.6 27.5 105.4 86.9 309.6 316.2Methyl 4-amino-3,5,6-trichloro-2-picolinate 26.8 21.9 67.9 57.4 394.3 382.0Methyl 4-aminobenzoate 22.6 18.4 58.6 57.4 385.1 320.8Methyl 4-hydroxybenzoate 24.3 18.6 61.0 57.4 398.5 324.2Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate 26.3 26.7 73.4 72.1 358.3 369.9Methyl acetate 7.5 9.0 42.8 53.7 174.9 168.3Methyl acrylate 9.7 11.8 49.3 57.4 197.5 205.3Methyl a-D-mannopyranoside 44.7 30.9 98.2 79.5 455.2 388.0Methyl benzoate 13.9 14.9 53.3 57.4 261.0 259.6Methyl butyl sulfide 12.5 15.2 70.9 72.1 175.6 210.4Methyl carbamate 16.7 17.2 50.8 53.7 328.6 319.9Methyl chloride 6.4 5.6 36.8 30.9 174.5 181.6m-ethyl cyanobenzoate — 22.0 — 57.4 329.2 383.0Methyl docosanoate 29.2 65.7 89.9 205.0 325.0 320.4m-ethyl hydroxybenzoate — 21.6 — 64.8 346.2 332.8Methyl isopropyl ether 5.9 6.4 46.0 57.4 127.3 111.2Methyl methacrylate 12.2 10.8 54.4 57.4 225.0 187.4Methyl myristate 50.2 42.1 172.2 146.0 291.6 288.4Methyl n-butyl ether 10.9 13.9 68.9 72.1 157.5 193.2Methyl n-decyl ether 31.7 31.6 130.2 116.4 243.5 271.7Methyl nitrate 8.2 9.2 43.3 50.0 190.2 184.1m-ethyl nitrobenzoate — 21.3 — 64.8 320.2 328.6m-ethyl nitrocinnamate — 26.6 — 72.1 352.2 368.9Methyl N-phenylcarbamate 14.6 21.3 44.8 64.8 325.0 329.3Methyl octadecanoate 19.2 53.9 61.9 175.5 310.9 307.1Methyl palmitate 68.2 48.0 221.8 160.7 307.2 298.6Methyl perfluorobutanoate 11.8 15.4 61.5 68.5 191.4 224.9Methyl p-N,N-dimethylaminobenzoate 26.1 17.6 70.1 64.8 371.8 272.4Methyl propyl ether 7.7 11.0 57.2 64.8 134.0 169.7Methyl propyl sulfide 9.9 12.2 61.9 64.8 160.2 188.9Methyl tert-butyl ether 7.6 9.8 46.2 50.0 164.6 196.1Methyl tert-butyl sulfide 8.4 11.0 44.1 50.0 190.8 220.9Methyl tetrachloroterephthalic acid ester 16.9 26.1 38.0 61.1 444.3 427.7Methyl-3,4-dichlorophenylcarbamate 23.2 23.4 60.8 64.8 381.4 361.1Methylamine 6.1 5.9 34.1 30.9 179.7 191.1m-ethylbenzoic acid — 20.6 — 53.7 320.2 384.5Methylcyclobutane 5.8 8.7 41.6 57.4 138.6 151.0Methylcyclohexane 6.7 13.3 45.6 72.1 146.6 184.7Methylcyclopentane 6.9 11.0 53.0 64.8 130.7 169.8Methyldymron — 34.3 — 75.8 345.2 452.3Methylenecyclobutane 5.9 8.5 42.3 53.7 138.5 158.4Methylhydrazine 10.4 10.7 47.2 50.0 220.8 214.4m-ethylphenol — 14.7 — 53.7 269.2 272.9Methylphenylsulfide 14.9 12.9 57.9 53.7 256.4 241.0Methylphosphonyl chlorofluoride 11.9 12.5 47.3 50.0 250.7 250.7Methylphosphonyl dichloride 18.1 13.5 59.1 44.3 306.1 306.1Methylphosphonyl difluoride 11.9 10.5 50.3 44.3 236.3 236.3

(Continued)




Name



Methylprednisolone — 28.4 — 53.7 513.2 529.8Methylprednisolone-21-acetate — 30.5 — 64.8 498.2 471.1Methyltestosterone acetate — 23.1 — 53.7 448.0 429.8Methyltestosterone propionate — 23.7 — 61.1 418.0 388.0m-ethyltoluene — 11.7 — 53.7 177.2 218.6Metobromuron — 26.3 — 72.1 369.2 364.4Metolcarb — 22.1 — 64.8 349.7 341.5Metoprolol — 35.9 — 112.7 308.2 318.5Metoxuron — 29.9 — 72.1 399.7 414.6m-fluorobenzoic acid — 19.3 — 50.0 397.2 385.1m-hydroxyacetanilide — 25.2 — 57.4 422.2 438.7m-hydroxyacetophenone — 17.4 — 50.0 369.2 348.3m-hydroxybenzaldehyde — 16.7 — 50.0 381.2 333.5m-hydroxybenzaldehyde oxime — 20.4 — 53.7 363.2 380.7m-hydroxybenzamide — 23.7 — 50.0 440.2 473.8m-hydroxybenzyl alcohol — 18.1 — 53.7 346.2 337.1m-hydroxytoluene 10.7 14.0 37.5 50.0 285.4 280.7m-iodoacetanilide — 24.4 — 57.4 392.2 426.0m-iodoaniline — 16.0 — 50.0 298.2 320.6m-iodobenzaldehyde — 15.9 — 50.0 330.2 318.9m-iodobenzaldehyde oxime — 19.7 — 53.7 335.2 367.2m-iodobenzamide — 23.0 — 50.0 459.2 459.2m-iodobenzyl bromide — 16.8 — 53.7 324.2 313.5m-iodophenol — 16.2 — 50.0 313.2 324.5m-iodophenyl acetate — 17.3 — 57.4 311.2 302.2m-iodotoluene — 13.3 — 50.0 246.0 266.2m-isopropylbenzoic acid — 21.0 — 53.7 324.2 390.8m-methoxyacetanilide — 25.3 — 64.8 353.2 390.9m-methoxyacetophenone — 17.6 — 57.4 368.2 306.1m-methoxyaniline — 16.9 — 53.7 261.2 314.8m-methoxybenzaldoxime — 20.6 — 61.1 313.2 337.1m-methoxybenzoic acid — 23.1 — 53.7 383.2 430.1m-methoxyphenyl acetate — 18.2 — 64.8 312.2 281.3m-methyl aminobenzoate — 18.4 — 57.4 311.2 320.8m-methyl bromobenzoate — 16.9 — 57.4 305.2 294.7m-methyl chlorobenzoate — 15.9 — 57.4 294.2 277.5m-methyl cyanobenzoate — 19.0 — 57.4 338.2 331.6m-methyl hydroxybenzoate — 18.6 — 57.4 343.2 324.2m-methyl iodobenzoate — 17.9 — 57.4 327.2 311.6m-methyl nitrobenzoate — 18.3 — 57.4 352.2 319.5m-methyl nitrocinnamate — 23.7 — 64.8 397.2 365.4m-N,N0-diacetylphenylenediamide — 30.4 — 68.5 464.2 444.5m-nitroacetanilide — 24.9 — 57.4 428.2 433.9m-nitroacetophenone — 17.1 — 50.0 354.2 342.8m-nitrobenzaldehyde — 16.4 — 50.0 331.2 328.0m-nitrobenzaldoxime — 20.2 — 53.7 395.2 375.6m-nitrobenzamide — 23.4 — 50.0 415.2 468.3m-nitrobenzoic acid 19.3 22.7 46.7 50.0 414.3 453.4m-nitrobenzonitrile — 17.1 — 50.0 391.2 342.0m-nitrobenzoyl chloride — 16.0 — 50.0 308.2 319.4m-nitrobenzyl alcohol — 17.8 — 53.7 300.2 332.0m-nitrobenzyl bromide — 17.3 — 53.7 332.2 322.0

(Continued)




Name



m-nitrobenzyl chloride — 16.5 — 53.7 319.2 306.7m-nitrobenzyl cyanide — 18.7 — 53.7 335.2 348.4m-nitrobenzyl iodide — 19.2 — 53.7 359.2 357.6m-nitrobromobenzene — 15.0 — 50.0 329.2 299.7m-nitroiodobenzene — 16.0 — 50.0 311.2 319.0m-nitrophenentole — 19.8 — 61.1 307.2 323.8m-nitrophenol 19.2 16.7 51.7 50.0 371.2 333.6m-nitrophenyl acetate — 17.8 — 57.4 329.2 310.1m-nitrophenylacetic acid — 22.5 — 57.4 393.2 392.5m-N-methylnitroaniline — 18.4 — 53.7 341.2 343.0m-n-propylbenzoic acid — 23.6 — 61.1 316.2 386.3Mono(2,2-dimethylhydrazide) butanedioic acid 37.0 33.2 85.7 79.5 431.4 418.0Monuron — 26.1 — 64.8 443.7 402.3m-phenylenediacetic acid — 28.6 — 68.5 443.2 418.5m-phenylenediamine 15.4 16.6 45.9 44.3 335.5 374.3m-propylphenol — 17.6 — 61.1 299.2 288.2m-terphenyl 22.6 19.9 62.8 44.3 360.0 450.1m-tolualdehyde oxime — 17.5 — 53.7 333.2 326.4m-toluamide — 20.8 — 50.0 368.2 415.4m-toluic acid 15.7 20.0 41.2 50.0 381.9 400.5m-toluidine 8.8 13.8 36.4 50.0 241.7 276.8m-tolunitrile — 14.5 — 50.0 250.2 289.2m-tolylurea — 25.4 — 57.4 415.2 443.5m-xylene 11.6 11.1 51.4 44.3 225.3 251.3myo-inositol 47.9 30.4 96.4 72.1 496.9 421.8N-(1-ethylpropyl)-2,6-dinitro-3,4-xylidine 25.2 28.0 76.9 94.3 327.5 297.3N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-

(trifluoromethyl)benzeneamine23.1 32.5 72.5 83.2 318.4 390.2

N(3),N(3)-diethyl-2,4-dinitro-6-(trifluoromethyl)-1,3-benzenediamine

29.1 26.7 78.3 68.5 372.1 390.1

N-(3,4-dichlorophenyl)-2-methyl-2-propenamide 32.0 22.7 81.0 61.1 395.5 371.2N0-(3-chloro-4-methoxyphenyl)-N,N-

dimethylurea27.5 29.9 68.8 72.1 399.2 414.6

N-(3-chloro-4-methylphenyl)-2-methylpentanamide

16.4 30.1 46.3 79.5 353.2 378.9

N-(4-chlorophenyl)-2,2-dimethylpentanamide 23.3 30.9 64.7 79.5 360.2 388.1N0-(4-chlorophenyl)-N-methoxy-N-methylurea 22.5 25.3 63.8 72.1 353.4 350.7N-(cyclopropylmethyl)-2,6-dinitro-n-propyl-4-

(trifluoromethyl)benzenamine22.5 30.2 73.6 101.7 305.8 297.5

N,N0-(2-hydroxyethyl)-1,4-diaminoanthraqui-none

32.3 50.3 62.0 94.3 521.2 533.1

N,N-(2-hydroxyethyl)-4-(4-nitrophenyl)azoani-line

32.4 40.7 67.0 94.3 484.2 431.3

N,N-(2-hydroxyethyl)-4-phenylazoaniline 30.0 37.2 73.6 86.9 407.0 428.4N,N-diethyl-2-(1-naphthyloxy)propionamide 24.6 30.5 71.2 86.9 345.3 351.2N,N-dimethyl-1,3-propanediamine 12.4 17.8 63.7 72.1 194.4 246.3N,N-dimethyl-2,2-diphenylacetamide 25.4 20.9 62.5 64.8 407.1 322.7N,N-dimethyl-2,2-diphenylbenzeneacetamide 25.4 25.3 63.3 64.8 402.0 390.0N,N-dimethyl-2-methylcarbamoyloxyimino-2-

(methylthio)acetamide30.2 32.4 81.1 86.9 372.2 373.2

N,N-dimethyl-4-phenylazoaniline 23.1 18.5 59.3 57.4 389.2 323.1N,N-dimethylaniline 12.8 12.3 46.3 53.7 275.6 228.7

(Continued)




Name



N,N-dimethylformamide 9.0 11.4 42.0 53.7 212.9 212.9N,N0-dimethylhydrazine 13.6 15.4 51.6 57.4 264.3 269.2N,N-dimethylhydrazine 10.1 10.8 46.6 50.0 216.0 216.0N,N0-dimethyl-N,N0dinitro-1,2-ethanediamine 60.3 25.6 147.1 72.1 410.0 355.3N,N0-dimethyl-N,N0dinitro-1,6-hexanediamine 61.7 37.4 186.3 101.7 331.0 368.1N,N-dimethyl-N0-[3-(trifluoromethyl)-

phenyl]urea29.8 27.6 68.7 64.8 434.1 426.4

N,N-dimethyl-N0-[4-(1-methylethyl)phenyl]urea 33.9 26.8 78.7 72.1 430.5 371.1N,N0-di-n-hexyladipamide 40.8 65.4 94.6 168.1 432.0 388.9N,N0-dinitro-diaminomethane 35.9 26.8 96.6 64.8 371.0 413.4N,N0-dinitroethanediamine 29.5 29.7 65.6 72.1 450.0 412.0N,N0-di-n-propyladipamide 36.1 47.7 79.9 123.8 452.0 385.1N-[(1,1,2,2-tetrachloroethyl)thio]-4-cyclohexene-

1,2-dicarboximide43.1 27.9 99.8 64.8 432.0 430.6

N-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]-4-piperidinyl]-N-phenyl-propanamide(sufentanil)

23.9 40.6 64.4 94.3 370.2 430.7

N-[4-methyl-3-[[(trifluoromethyl)sulfonyl]amino]phenyl]acetamide

40.5 30.8 88.8 64.8 455.7 474.8

N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N0-dimethylurea

29.5 27.9 67.7 64.8 435.3 431.5

N-acetyl-D-leucine amide 20.2 34.0 50.0 79.5 404.0 427.3N-acetylglycine amide 25.6 29.4 62.7 64.8 408.2 454.0N-acetylglycyl-L-prolinamide 32.6 39.8 71.2 83.2 457.8 478.4N-acetyl-L-alanine amide 21.7 29.5 50.3 64.8 431.0 456.2N-acetyl-L-isoleucinamide 41.8 34.0 78.9 79.5 529.6 427.3N-acetyl-L-prolyl-glycinamide 32.2 39.8 74.2 83.2 434.1 478.4N-acetyl-pyrazinamide 23.6 22.4 64.4 61.1 366.7 366.7N-acetylsarcosinamide 27.4 23.5 66.4 64.8 412.7 363.3N-allyl-N-phenylthiourea 27.6 28.4 73.6 75.8 375.0 375.0Nandrolone — 19.8 — 50.0 385.2 395.1Nandrolone decanoate — 43.1 — 112.7 308.2 382.6Naphthalene 19.1 13.1 54.0 38.5 353.4 339.3Naphthalene 1,8-disulfide 13.0 15.0 32.9 44.3 394.8 339.8Naphthalene 1,8-disulfide s-oxide 23.3 21.1 55.3 50.0 421.2 421.2N-benzylaniline 16.8 22.4 54.8 64.8 305.6 345.9N-butyl dodecanamide 39.0 52.1 121.1 153.3 322.1 340.0n-butyl mercaptan 10.5 12.5 66.4 64.8 157.5 192.3N-butyl tetradecanamide 45.0 58.0 133.9 168.1 336.1 345.3n-butylbenzene 11.2 16.8 60.6 68.5 185.3 246.0n-butylcyclohexane 14.1 22.2 71.3 90.6 198.4 244.7n-butylcyclopentane 11.3 19.8 68.5 83.2 165.2 238.4N-butyl-N0-(3,4-dichlorophenyl)-N-methylurea 27.2 35.9 72.7 86.9 374.3 413.4N-butyl-N-ethyl-2,6-dinitro-4-

trifluoromethylaniline36.5 30.4 107.8 109.1 338.5 278.6

N-butylurea 23.8 28.2 64.4 75.8 369.3 371.6n-decane 28.7 27.1 117.9 101.7 243.5 266.7N-decyl hexadecanamide 68.0 81.6 196.6 227.2 347.0 359.4n-decyl-a-cyanoacrylate 41.8 38.6 141.9 123.8 294.5 311.4n-decylcyclohexane — 39.9 — 131.2 271.4 303.9n-decylcyclopentane — 37.5 — 127.5 251.0 294.4N-decylundecanamide 42.5 66.9 123.6 190.3 344.0 351.6

(Continued)




Name



N-dimethylaminosuccinamic acid 37.0 34.3 85.7 79.5 431.4 431.4n-docosane 77.3 62.5 245.0 197.6 316.1 316.2n-dodecylcyclohexane 45.8 45.8 177.1 146.0 258.8 313.5n-dononacontahectane 698.9 563.8 1751.2 1452.6 399.1 388.2n-eicosane 67.8 56.6 219.6 182.9 309.7 309.5Neopentyl-4,4,4-trinitrobutyrate 22.6 30.1 67.7 83.2 333.5 361.4n-ethyl-a-cyanoacrylate 12.9 15.0 52.9 64.8 243.2 231.0N-ethylurea 14.4 22.3 39.4 61.1 365.1 364.8n-hectane 333.0 292.5 1004.0 773.4 388.5 378.2n-heneicosane 63.2 59.6 202.7 190.3 313.7 313.0n-heptacosane 87.6 77.2 265.7 234.6 332.1 329.3n-heptadecane 51.1 47.8 174.7 160.7 295.1 297.1N-heptylmyristamide 55.6 66.9 163.6 190.3 343.0 351.6n-hexacosane 91.7 74.3 289.3 227.2 329.5 327.1n-hexane 13.1 15.3 73.6 72.1 177.8 212.3N-hexyl decanamide 37.0 52.1 119.6 153.3 311.0 340.0N-hexyl hexadecanamide 57.0 69.8 166.1 197.6 343.1 353.4N-hexyl tetradecanamide 50.0 63.9 151.9 182.9 334.0 349.6Nicosulfuron — 40.3 — 98.0 415.2 410.9Nicotinic acid 27.5 20.0 53.9 50.0 510.0 400.8N-isopropylcarbazole 18.8 20.0 47.4 57.4 395.2 348.6N-isopropylurea 14.6 20.6 52.0 61.1 280.8 337.7Nitralin — 35.9 — 83.2 425.2 432.0Nitrobenzene 12.1 13.0 43.5 44.3 278.8 293.1Nitroethane 9.9 8.7 53.6 50.0 183.7 174.4Nitromethane 9.7 8.1 39.6 44.3 244.8 183.1N-laurylnonanamide 67.1 66.9 196.7 190.3 341.0 351.6N-methyl O-methyl O-2-chloro-4-

tert-butylphenyl phosphoramidate22.0 22.7 66.2 68.5 332.0 332.0

N-methyl-2,4,6,N-tetranitroaniline 25.9 27.3 64.2 53.7 402.6 507.7N-methyl-2-chlorophenylcarbamic acid ester 21.8 22.4 60.1 64.8 362.7 345.2N-methylacetamide 9.7 16.1 32.0 53.7 303.8 300.6N-methylcarbazole 17.2 19.1 47.3 44.3 362.5 430.5N-methyldiphenylacetamide 30.2 26.8 68.7 64.8 439.8 413.4N-methyl-N-nitrobutanamine 37.6 20.5 113.5 72.1 331.0 283.8N-methylpyrrole 7.8 12.0 36.1 44.3 216.9 271.0N-methylurea 14.1 19.3 37.2 53.7 378.1 360.1N-myristylheptanamide 54.8 66.9 164.4 190.3 334.0 351.6N-nitro-bis(N,N-cyanomethyl) amine 38.7 24.5 105.3 64.8 367.0 378.1N-nitro-N-methylaminomethane 37.7 11.6 115.2 50.0 327.0 232.6n-nonacosane 95.8 83.1 286.1 249.3 336.6 333.5n-octacosane 100.1 80.2 300.3 241.9 334.5 331.5n-octane 20.7 21.2 95.8 86.9 216.4 244.1n-octylbenzene 30.0 28.6 127.9 101.7 234.2 281.7Nonadecane 61.1 53.7 201.4 175.5 305.3 305.7Nonadecanoic acid 67.4 61.0 195.9 175.5 341.2 347.3Nonanal 29.6 27.1 116.6 98.0 253.9 276.5Nonane 21.8 24.2 99.0 94.3 219.7 256.3Nonanoic acid 26.3 31.5 92.1 98.0 285.5 321.1Nonyl acrylate 23.4 35.4 98.8 116.4 236.5 303.8Nonyl phenylcarbamate 28.1 44.9 85.8 123.8 327.0 362.8Norethindrone — 19.9 — 50.0 479.0 397.1

(Continued)




Name



Norethindrone acetate — 22.9 — 53.7 480.0 426.2Norgestrel — 22.8 — 50.0 482.2 456.1Novaluron — 44.8 — 101.7 450.7 440.3N-palmitoyl-pyrazinamide 51.8 61.3 142.9 160.7 362.7 381.7n-pentacontane 185.0 145.1 504.2 404.3 366.9 358.8n-pentacosane 83.8 71.3 258.2 219.8 326.7 324.6n-pentadecane 43.8 41.9 156.0 146.0 283.1 286.8n-pentatriacontane 127.5 100.8 368.0 293.6 347.2 343.5N-phenyl-N[1-(2-phenylethyl)-4-

piperidinyl]propanamide (fentanyl)22.5 36.2 63.0 79.5 357.2 454.7

n-propylbenzene 9.3 13.9 53.4 61.1 173.6 227.5n-propylcyclohexane 10.4 19.2 58.2 83.2 178.3 231.0N-propylstearamide 66.1 66.9 187.4 190.3 354.0 351.6N-propylurea 14.6 25.2 38.4 68.5 381.0 368.6N-salicylidene-m-aminobenzoic acid 33.1 25.4 71.4 50.0 464.0 509.0N-stearylpropanamide 57.9 66.9 165.6 190.3 350.0 351.6N-Sulfanilylsulfanilamide — 28.9 — 64.8 407.2 447.0N-tert-butylurea 33.2 24.0 73.9 53.7 449.8 447.8n-tetracosane 86.2 68.4 266.8 212.4 324.1 322.0n-tetratetracontane 145.5 127.4 403.1 360.0 360.9 353.8n-tricosane 75.7 65.5 237.7 205.0 320.7 319.2n-tridecane 36.5 36.0 136.3 131.2 267.8 274.1n-undecane 29.4 30.1 118.6 109.1 247.6 275.7N-vinylpyrrolidone 15.3 16.4 53.4 57.4 286.2 286.2O-(2,4-dichlorophenyl) O-methyl-(1-methylethyl)

phosphoramidothioate29.3 24.4 91.2 75.8 321.5 321.5

O-(2-chloro-4-nitrophenyl) O,O-dimethylphosphorothioate

29.1 21.6 89.8 68.5 323.9 315.1

O-(4-bromo-2,5-dichlorophenyl)O,O-dimethyl phosphorothioate

31.2 21.2 95.8 68.5 325.3 309.4

O-(4-bromo-2,5-dichlorophenyl) O-methylphenylphosphonothioate

31.4 22.3 90.7 64.8 345.6 344.2

o-(methylamino)benzoic acid — 21.7 — 53.7 452.2 405.0O,O,O0,O0-tetramethyl O,O0-thiodi-p-phenylene

bis(phosphorothioate)33.0 30.4 108.9 101.7 303.2 298.9

O,O-diethyl O-4-nitrophenyl phosphorothioate 15.7 26.4 56.5 83.2 278.1 317.7O,O-diethyl O-quinoxalin-2-yl phosphothioate 25.4 28.1 83.5 83.2 304.1 338.2O,O-diethyl-O-(3,5,6-trichloro-2-pyridyl)

phosphate15.6 25.0 50.0 83.2 312.5 300.9

O,O-diethyl-O-(3,5,6-trichloro-2-pyridyl)phosphorothioate

24.5 26.9 77.9 83.2 315.0 323.2

O,O-diisopropyl S-2-phenylsulfonylaminoethylphosphorodithioate

30.6 35.1 98.6 109.1 310.4 321.8

O,O-dimethyl O-(2,4,5-trichlorophenyl)phosphorothioate

18.9 20.2 60.5 68.5 313.0 295.0

O,O-dimethyl O-(4-aminosulfonylphenyl)phosphorothioate

26.2 19.3 76.1 68.5 344.2 282.1

O,O-dimethyl O-4-nitrophenyl phosphorothioate 20.1 20.5 65.1 68.5 308.2 300.1O,O-dimethyl S-[2-(methylamino)-2-oxoethyl]

phosphorodithioate20.5 25.5 63.8 83.2 321.0 306.1

O,O-dimethyl S-phthalimidomethylphosphorodithioate

27.0 26.0 78.6 75.8 343.2 343.2

(Continued)




Name



O,O-dimethyl-O-(3,5,6-trichloro-2-pyridyl)pho-sphorothioate

25.9 21.0 81.3 68.5 318.7 306.7

O,S-dimethyl phosphoroamidothioate 13.3 18.2 42.1 57.4 316.8 316.8O-6-ethoxycarbonyl-5-methylpyrazolo[1,5-

a]pyrimidin-2-yl O,O-diethyl phosphorothioate27.3 35.9 84.2 101.7 324.4 353.1

o-acetamidobenzoic acid — 28.6 — 61.1 458.2 467.9o-acetotoluidide — 22.3 — 57.4 385.2 387.8o-acetoxybenzoic acid — 22.8 — 57.4 408.2 396.8o-alpha-bromotolunitrile — 18.0 — 53.7 346.2 335.0o-aminoacetanilide — 24.0 — 57.4 405.2 417.4o-aminoacetophenone — 15.9 — 50.0 293.2 318.5o-aminobenzaldehyde — 13.9 — 50.0 313.2 277.8o-aminobenzaldehyde oxime — 20.2 — 53.7 408.2 377.1o-aminobenzyl alcohol — 15.3 — 53.7 355.2 285.3o-aminophenol 34.0 16.4 76.0 50.0 447.4 327.5o-benzenedicarboxylic acid — 27.7 — 44.3 507.2 624.9o-bromoacetanilide — 23.3 — 57.4 372.2 405.8o-bromoaniline — 14.9 — 50.0 305.2 297.5o-bromoanisole — 15.4 — 53.7 275.7 286.9o-bromobenzaldehyde — 14.8 — 50.0 295.2 295.8o-bromobenzamide — 20.7 — 50.0 428.2 414.0o-bromobenzoic acid — 20.0 — 50.0 423.2 399.1o-bromobenzonitrile — 15.7 — 50.0 326.2 313.7o-bromobenzyl alcohol — 15.1 — 53.7 353.2 281.5o-bromobenzyl bromide — 15.9 — 53.7 304.2 295.5o-bromomethylbenzoic acid — 23.6 — 53.7 423.2 438.7o-bromophenol — 15.1 — 50.0 278.2 301.4o-bromophenyl urea — 25.8 — 57.4 475.2 450.3o-bromotoluene — 12.3 — 50.0 245.2 246.8o-chloroacetanilide — 22.3 — 57.4 361.2 388.6o-chloroaniline — 13.9 — 50.0 274.2 277.7o-chloroanisole — 14.4 — 53.7 246.4 268.6o-chlorobenzaldehyde — 13.8 — 50.0 284.2 276.1o-chlorobenzamide — 19.7 — 50.0 414.2 394.3o-chlorobenzonitrile — 14.7 — 50.0 316.2 293.9o-chlorobenzyl alcohol — 14.1 — 53.7 347.2 263.1o-chloroethylbenzene — 12.0 — 53.7 190.5 223.0o-chlorotoluene — 11.4 — 50.0 235.2 227.1Octadecanamide 59.9 61.0 158.8 168.1 377.2 363.0Octadecane 61.5 50.7 204.6 168.1 301.3 301.6Octadecanoic acid 61.2 58.0 178.7 168.1 342.5 345.0Octadecanol 70.1 57.1 209.7 175.5 334.2 325.4Octafluoropropane 5.0 9.5 39.6 50.0 125.5 190.7Octafluorotetrahydrothiophene 22.0 11.3 82.4 44.3 266.7 254.5Octanal 25.9 24.1 89.7 90.6 288.2 266.5Octanoic acid 21.4 28.5 73.8 90.6 289.7 314.7Octyl methacrylate 24.1 29.1 104.6 105.4 230.3 276.1o-cyanoaniline — 17.2 — 50.0 323.2 343.6o-cyanobenzaldehyde — 17.1 — 50.0 382.2 342.0o-cyanobenzoic acid — 23.4 — 50.0 463.2 467.4o-cymene — 12.1 — 53.7 201.7 224.8o-diacetylbenzene — 17.9 — 53.7 313.2 333.0

(Continued)




Name



o-diethylbenzene — 12.4 — 61.1 242.0 202.2o-ethoxyacetanilide — 28.1 — 72.1 352.2 389.2o-ethoxybenzamide — 25.5 — 64.8 405.2 393.6o-ethoxybenzoic acid — 24.7 — 61.1 292.2 405.2o-ethoxyphenyl acetate — 21.2 — 72.1 275.2 293.4o-ethyl aminobenzoate — 20.1 — 64.8 286.2 309.8o-ethyl cyanobenzoate — 22.0 — 57.4 343.2 383.0o-ethyl nitrobenzoate — 21.3 — 64.8 303.2 328.6o-ethyl nitrocinnamate — 26.6 — 72.1 317.2 368.9O-ethyl O-(4-nitrophenyl)phenylphospho-

nothioate25.1 24.6 81.3 79.5 308.2 309.4

o-ethylbenzoic acid — 20.6 — 53.7 341.2 384.5o-ethyltoluene — 11.7 — 53.7 192.2 218.6o-fluorobenzoic acid — 18.0 — 50.0 400.2 359.2o-hydroxyacetanilide 21.3 24.3 58.3 57.4 364.5 424.2o-hydroxyacetophenone — 16.1 — 50.0 277.2 322.4o-hydroxybenzaldehyde — 16.5 — 50.0 266.2 329.7o-hydroxybenzaldehyde oxime — 20.4 — 53.7 336.2 380.7o-hydroxybenzamide — 21.1 — 50.0 412.2 422.0o-hydroxybenzyl alcohol — 15.5 — 53.7 360.2 288.9o-hydroxybiphenyl 15.9 18.4 48.1 50.0 330.6 368.7o-hydroxytoluene 15.8 14.0 52.0 50.0 304.2 280.7o-iodoacetanilide — 24.3 — 57.4 383.2 422.7o-iodoaniline — 15.8 — 50.0 331.2 316.8o-iodobenzaldehyde — 15.8 — 50.0 310.2 315.1o-iodobenzaldehyde oxime — 19.7 — 53.7 381.2 367.2o-iodobenzamide — 21.7 — 50.0 457.2 433.3o-iodobenzyl alcohol — 16.1 — 53.7 363.2 299.5o-iodobenzyl bromide — 16.8 — 53.7 330.2 313.5o-iodophenol — 16.0 — 50.0 316.2 320.7o-isopropylbenzoic acid — 21.0 — 53.7 337.2 390.8o-methoxyacetanilide — 25.1 — 64.8 361.2 388.0o-methoxyaniline — 16.9 — 53.7 279.2 314.8o-methoxybenzaldehyde — 16.8 — 53.7 311.2 313.3o-methoxybenzaldoxime — 20.6 — 53.7 365.2 383.5o-methoxybenzamide — 22.5 — 57.4 402.2 392.8o-methoxybenzoic acid — 21.8 — 53.7 374.2 406.0o-methoxyphenol — 16.9 — 53.7 305.2 314.9o-methoxyphenyl acetate — 18.2 — 64.8 283.2 281.3o-methyl aminobenzoate — 17.1 — 57.4 297.2 298.3o-methyl cyanobenzoate — 19.0 — 57.4 324.2 331.6o-methyl hydroxybenzoate — 17.3 — 57.4 265.2 301.7o-methyl nitrobenzoate — 18.3 — 57.4 260.2 319.5o-methyl nitrocinnamate — 23.7 — 64.8 346.2 365.4o-methylbenzyl alcohol — 15.2 — 53.7 309.2 282.8o-N,N0-diacetylphenylenediamide — 28.8 — 68.5 459.2 420.2o-nitroacetanilide — 23.6 — 57.4 367.2 411.3o-nitroacetophenone — 17.1 — 50.0 301.2 342.8o-nitrobenzaldehyde — 15.1 — 50.0 317.2 302.1o-nitrobenzaldoxime — 20.2 — 53.7 376.2 375.6o-nitrobenzamide — 22.8 — 50.0 448.2 455.4o-nitrobenzoic acid 28.0 22.0 66.8 50.0 419.0 440.6

(Continued)




Name



o-nitrobenzonitrile — 17.1 — 50.0 383.2 342.0o-nitrobenzoyl chloride — 16.0 — 50.0 293.2 319.4o-nitrobenzyl alcohol — 17.2 — 53.7 347.2 320.1o-nitrobenzyl bromide — 17.3 — 53.7 320.2 322.0o-nitrobenzyl chloride — 16.5 — 53.7 322.2 306.7o-nitrobenzyl cyanide — 18.7 — 53.7 357.2 348.4o-nitrobenzyl iodide — 19.2 — 53.7 348.2 357.6o-nitrobromobenzene — 15.0 — 50.0 315.2 299.7o-nitroiodobenzene — 16.0 — 50.0 327.2 319.0o-nitrophenentole — 19.8 — 61.1 275.3 323.8o-nitrophenol 17.5 15.4 54.8 50.0 318.2 307.7o-nitrophenyl acetate — 17.8 — 57.4 314.2 310.1o-nitrophenylacetic acid — 22.5 — 57.4 416.2 392.5o-nitrotoluene — 13.8 — 50.0 269.2 275.2o-N-methylhydroxyaniline — 18.3 — 53.7 370.2 341.0o-N-methylnitroaniline — 17.1 — 53.7 310.2 318.9o-N-methylphenylenediamine — 18.5 — 53.7 295.2 344.5o-n-propylbenzoic acid — 23.6 — 61.1 331.2 386.3o-phenylenediacetic acid — 28.6 — 68.5 423.2 418.5o-phenylenediamine 23.1 14.0 61.8 44.3 373.9 315.7o-phenylenepyrene 21.5 17.8 49.4 50.0 435.2 355.9Orbencarb — 26.5 — 86.9 282.2 304.4o-terphenyl 17.2 19.9 52.2 53.7 329.4 371.0o-tolualdehyde oxime — 17.5 — 53.7 322.2 326.4o-toluamide — 20.8 — 50.0 413.2 415.4o-toluic acid 20.2 20.0 53.5 50.0 376.9 400.5o-toluidine 9.3 13.8 32.4 50.0 287.6 276.8o-tolunitrile — 14.5 — 50.0 259.2 289.2o-tolylurea — 25.4 — 57.4 464.2 443.5Oxamyl — 32.4 — 86.9 374.2 373.2Oxandrolone — 21.6 — 50.0 498.2 432.8Oxasulfuron — 44.6 — 90.6 431.2 491.9o-xylene 13.6 11.1 54.9 44.3 247.8 251.3Oxymetholone — 24.5 — 50.0 452.2 489.3p-(methylamino)benzoic acid — 23.0 — 53.7 441.2 428.9p,p0-dichlorobenzophenone 30.1 16.6 71.7 44.3 420.0 375.3p-acetamidobenzoic acid — 31.2 — 61.1 524.2 510.3p-acetotoluidide — 22.3 — 57.4 427.2 387.8p-a-cumylphenol 21.7 18.4 62.6 57.4 346.4 320.3p-alpha-bromotolunitrile — 18.0 — 53.7 389.2 335.0p-aminoacetanilide — 25.0 — 57.4 436.2 435.3p-aminobenzaldehyde — 16.5 — 44.3 345.2 372.4p-aminobenzaldehyde oxime — 20.2 — 53.7 397.2 377.1p-aminobenzamide — 23.5 — 50.0 387.2 469.9p-aminobenzene sulphonamide 25.7 15.3 58.4 50.0 439.3 305.1p-aminobenzyl alcohol — 17.9 — 53.7 338.2 333.5p-aminophenol 26.0 16.8 56.2 44.3 462.5 378.7p-benzoquinone 18.5 16.2 47.6 38.5 388.0 421.0p-bromoacetanilide — 23.5 — 57.4 440.2 409.2p-bromoacetophenone — 15.7 — 50.0 324.2 314.5p-bromoaniline — 15.1 — 44.3 339.2 340.4p-bromoanisole — 15.4 — 53.7 286.2 286.9

(Continued)




Name



p-bromobenzaldehyde — 15.0 — 44.3 340.2 338.6p-bromobenzamide — 22.0 — 50.0 462.2 439.9p-bromobenzoic acid — 21.3 — 44.3 525.2 480.2p-bromobenzonitrile — 15.7 — 44.3 386.2 354.4p-bromobenzyl alcohol — 16.4 — 53.7 350.2 305.6p-bromobenzyl bromide — 15.9 — 53.7 336.2 295.5p-bromoethynylbenzene — 14.2 — 44.3 338.2 320.7p-bromoisopropylbenzene — 13.3 — 53.7 250.2 247.6p-bromomethylbenzoic acid — 23.6 — 53.7 502.2 438.7p-bromophenetole — 18.4 — 61.1 277.2 300.5p-bromophenyl urea — 26.7 — 57.4 500.2 464.8p-bromotoluene 15.1 12.3 50.1 44.3 302.2 278.9p-chloroacetanilide — 22.5 — 57.4 452.2 392.0p-chloroacetophenone — 14.7 — 50.0 293.2 294.7p-chloroaniline — 14.1 — 44.3 344.2 318.1p-chlorobenzaldehyde — 14.0 — 44.3 320.2 316.2p-chlorobenzamide — 21.0 — 50.0 452.2 420.2p-chlorobenzonitrile — 14.7 — 44.3 369.2 332.1p-chlorobenzyl alcohol — 15.4 — 53.7 348.2 287.2p-chlorobenzyl bromide — 14.9 — 53.7 324.2 277.2p-chlorobenzyl p-chlorophenyl sulfide 32.2 22.4 93.7 64.8 343.8 346.1p-chlorophenetole — 17.4 — 61.1 294.2 284.4p-chlorotoluene 13.6 11.4 48.3 44.3 280.7 256.6p-cyanoaniline — 17.2 — 44.3 359.2 388.3p-cyanobenzaldehyde — 17.1 — 44.3 374.2 386.4p-cyanobenzoic acid — 23.4 — 44.3 492.2 528.1p-cymene — 12.1 — 53.7 199.2 224.8p-diacetylbenzene — 17.9 — 53.7 386.2 333.0p-diethylbenzene — 12.4 — 61.1 230.3 202.2p-diethynylbenzene — 14.8 — 38.5 368.2 384.7p-p-difluorobenzene — 9.6 — 38.5 260.2 248.8p-dioxanone 16.1 18.5 53.5 68.5 301.7 269.7Pebulate — 29.8 — 105.4 251.2 282.8Penbutolol — 40.2 — 98.0 343.2 410.1Pencycuron — 41.0 — 90.6 403.2 452.0Pendimethalin — 30.6 — 75.8 330.2 403.8Pentabromophenol 32.0 22.9 63.7 44.3 502.0 518.4Pentachloroaniline 18.7 17.8 37.0 44.3 505.8 402.5Pentachlorobenzene 20.6 14.7 57.6 44.3 357.7 331.7Pentachloronitrobenzene 18.4 18.1 44.0 50.0 418.0 362.3Pentachlorophenol 17.2 18.0 37.1 44.3 462.5 406.9Pentadecanoic acid 49.6 49.2 153.0 146.0 325.7 336.8Pentaerythritol 58.6 33.8 108.8 72.1 538.7 468.9Pentaerythritol tetrafluoride 16.7 21.1 67.1 79.5 249.4 265.5Pentaerythrityl tetrabromide 28.0 31.7 64.5 79.5 433.5 398.2Pentafluoroaniline 18.2 12.8 59.4 44.3 306.8 288.7Pentafluorobenzene 10.9 9.6 48.2 44.3 225.7 217.9Pentafluorochloroethane 7.6 7.1 43.6 50.0 173.7 142.3Pentafluoroethane 2.3 5.2 13.0 50.0 172.6 104.5Pentafluoronitrobenzene 11.8 13.1 47.1 50.0 250.5 261.6Pentafluorophenol 17.6 13.0 56.6 44.3 310.6 293.1Pentamethylbenzene 12.9 13.5 39.3 44.3 328.2 304.9

(Continued)




Name



Pentane 8.4 12.4 58.5 64.8 143.5 191.0Pentanoic acid 14.2 19.7 59.1 68.5 239.5 287.3Pentyl 4-aminobenzoate 23.9 30.2 73.6 86.9 325.1 347.6Perfluorotoluene 11.5 9.1 55.5 50.0 207.0 181.6Perylene 31.9 20.5 57.9 38.5 551.0 531.8p-ethoxyacetanilide 31.3 28.3 76.7 72.1 407.2 391.8p-ethoxyaniline — 19.9 — 61.1 277.2 325.1p-ethoxybenzamide — 26.8 — 64.8 475.2 413.6p-ethoxyphenylacetate — 21.2 — 72.1 333.2 293.4p-ethyl cyanobenzoate — 22.0 — 57.4 327.2 383.0p-ethyl hydroxybenzoate — 21.6 — 64.8 389.2 332.8p-ethyl methoxybenzoate — 21.7 — 72.1 280.2 300.8p-ethyl nitrobenzoate — 21.3 — 64.8 330.2 328.6p-ethyl nitrocinnamate — 26.6 — 72.1 415.2 368.9p-ethylphenol — 14.7 — 53.7 320.2 272.9p-ethyltoluene — 11.7 — 53.7 211.2 218.6p-fluorobenzoic acid — 19.3 — 44.3 458.2 435.2Phenanthrene 16.7 16.6 44.8 44.3 372.4 375.0Phenanthridine 22.9 17.4 60.2 50.0 379.7 347.9Phenazine 20.9 18.2 46.5 38.5 450.2 472.7Phenobarbital — 33.0 — 64.8 447.2 509.0Phenobenzuron — 29.6 — 72.1 392.2 410.6Phenol 11.5 13.2 36.7 44.3 314.0 299.3Phenolphthalein 51.1 33.5 95.6 53.7 534.0 624.3Phenoxathiin 20.3 18.3 61.6 44.3 328.8 413.4Phenyl glycidyl ether 17.3 21.1 61.9 64.8 279.8 326.4Phenyl vinyl sulfone 11.7 15.3 34.1 50.0 343.4 305.3Phenylacetic acid 14.5 19.1 41.4 57.4 349.9 332.6Phenylacetylene 9.5 12.2 41.5 44.3 228.0 275.1Phenylaminoethyl methacrylate 25.5 28.1 85.6 83.2 297.5 337.8Phenylhydrazine 16.4 16.0 56.1 53.7 292.8 298.8Phenyl-o-tolylmethane 19.2 17.1 68.8 57.4 279.8 297.2Phenylurea 23.7 24.7 56.3 57.4 420.6 429.7Phthalazine 13.3 12.7 36.5 44.3 364.5 287.1Phthalic anhydride 23.1 16.6 57.3 44.3 403.3 375.7p-hydroxyacetanilide 26.0 25.2 59.0 57.4 441.2 438.7p-hydroxyacetophenone — 17.4 — 50.0 382.2 348.3p-hydroxybenzaldehyde — 16.7 — 44.3 389.2 376.8p-hydroxybenzaldehyde oxime — 20.4 — 53.7 345.2 380.7p-hydroxybenzamide — 23.7 — 50.0 435.2 473.8p-hydroxybenzyl alcohol — 18.1 — 53.7 398.2 337.1p-hydroxytoluene 12.7 14.0 41.3 44.3 307.9 317.2Picene 35.2 23.7 55.2 44.3 637.2 534.5Picolinic acid 30.0 20.0 73.0 50.0 411.0 400.8Picric acid 17.1 21.0 43.4 50.0 394.1 419.2Pimilic acid 27.6 32.9 73.2 86.9 377.5 378.1Pindolol — 38.6 — 90.6 442.2 426.1p-iodoacetanilide — 24.4 — 57.4 457.2 426.0p-iodoacetophenone — 16.7 — 50.0 358.2 333.8p-iodoaniline — 16.0 — 44.3 336.2 362.3p-iodoanisole — 16.4 — 53.7 325.2 304.9p-iodobenzaldehyde — 15.9 — 44.3 351.2 360.4

(Continued)




Name



p-iodobenzamide — 23.0 — 50.0 491.2 459.2p-iodobenzyl alcohol — 17.4 — 53.7 345.2 323.6p-iodobenzyl bromide — 16.8 — 53.7 353.2 313.5p-iodophenetole — 19.3 — 61.1 302.2 316.4p-iodophenol — 16.2 — 44.3 367.2 366.7p-iodophenyl acetate — 17.3 — 57.4 305.2 302.2p-iodotoluene 15.0 13.3 48.8 44.3 306.7 300.7Piperidine 14.9 15.0 56.7 72.1 262.1 208.3Pirimicarb — 22.5 — 72.1 363.7 311.2p-isopropylbenzoic acid — 21.0 — 53.7 391.2 390.8Pivaldehyde 10.5 11.3 38.6 50.0 272.1 225.1p-methacryloyloxybenzoic acid 34.0 25.8 74.7 64.8 455.0 398.0p-methoxyacetanilide 27.8 25.3 69.5 64.8 400.3 390.9p-methoxyacetophenone — 17.6 — 57.4 312.2 306.1p-methoxyaniline — 16.9 — 53.7 330.2 314.8p-methoxybenzaldehyde — 16.8 — 53.7 275.2 313.3p-methoxybenzaldoxime — 20.6 — 53.7 405.2 383.5p-methoxybenzamide — 23.8 — 57.4 436.2 415.4p-methoxyphenol — 17.1 — 53.7 329.2 318.5p-methoxyphenyl acetate — 18.2 — 64.8 327.2 281.3p-methyl bromobenzoate — 16.9 — 57.4 354.2 294.7p-methyl chlorobenzoate — 15.9 — 57.4 317.2 277.5p-methyl cyanobenzoate — 19.0 — 57.4 335.2 331.6p-methyl iodobenzoate — 17.9 — 57.4 387.2 311.6p-methyl methoxybenzoate — 18.6 — 64.8 322.2 287.3p-methyl nitrobenzoate — 18.3 — 57.4 369.2 319.5p-methyl nitrocinnamate — 23.7 — 64.8 434.2 365.4p-methyl toluate — 15.7 — 57.4 307.2 273.4p-methylacetophenone — 14.5 — 64.8 301.2 223.9p-methylbenzyl alcohol — 15.2 — 53.7 333.2 282.8p-N,N0-diacetylphenylenediamide — 30.4 — 68.5 577.2 444.5p-n-hexyloxybenzylideneaniline 31.7 30.6 98.7 94.3 321.6 324.9p-nitroacetanilide — 24.9 — 57.4 489.2 433.9p-nitroacetophenone — 17.1 — 50.0 354.2 342.8p-nitrobenzaldehyde — 16.4 — 44.3 379.2 370.6p-nitrobenzaldoxime — 20.2 — 53.7 406.2 375.6p-nitrobenzamide — 23.4 — 50.0 473.2 468.3p-nitrobenzoic acid 36.9 22.7 72.0 44.3 512.4 512.3p-nitrobenzonitrile — 17.1 — 44.3 422.2 386.5p-nitrobenzoyl chloride — 16.0 — 50.0 348.2 319.4p-nitrobenzyl alcohol — 17.8 — 53.7 366.2 332.0p-nitrobenzyl bromide — 17.3 — 53.7 373.2 322.0p-nitrobenzyl chloride — 16.5 — 53.7 344.2 306.7p-nitrobenzyl cyanide — 18.7 — 53.7 390.2 348.4p-nitrobenzyl iodide — 19.2 — 53.7 400.2 357.6p-nitrobromobenzene — 15.0 — 44.3 400.2 338.6p-nitroiodobenzene — 16.0 — 44.3 447.2 360.5p-nitrophenentole — 19.8 — 61.1 333.2 323.8p-nitrophenol 18.3 16.7 47.0 44.3 388.2 376.9p-nitrophenyl acetate — 17.8 — 57.4 356.2 310.1p-nitrophenylacetic acid — 22.5 — 57.4 426.2 392.5p-N-methylhydroxyaniline — 18.7 — 53.7 360.2 348.1

(Continued)




Name



p-N-methylnitroaniline — 18.4 — 53.7 425.2 343.0p-N-methylphenylenediamine — 18.5 — 53.7 309.2 344.5polythiazide — 32.4 — 68.5 475.7 473.3p-phenylazoaniline 21.7 19.3 54.5 44.3 398.2 436.4p-phenylenediacetic acid — 28.6 — 68.5 517.2 418.5p-phenylenediamine 21.7 16.6 52.6 38.5 412.3 430.2p-propylphenol — 17.6 — 61.1 294.2 288.2p-quaterphenyl 38.8 25.1 66.2 38.5 587.2 652.2Prasterone 0.0 21.0 — 50.0 423.0 420.8Prasterone acetate — 23.2 — 53.7 440.2 431.4Prasterone butyrate — 26.7 — 68.5 436.2 390.4Prasterone formate — 20.1 — 50.0 413.2 401.8Prasterone propionate — 23.8 — 61.1 470.2 389.3Prasterone valerate — 29.7 — 75.8 393.2 391.3Prednisolone 38.9 29.1 75.8 53.7 513.0 541.9Prednisone — 28.3 — 53.7 507.2 527.1Pregnenolone — 22.3 — 50.0 466.2 445.4Pregnenolone acetate 27.4 24.4 64.8 57.4 423.4 425.0Prodiamine — 33.9 — 83.2 397.2 407.3Profluralin — 30.2 — 75.8 306.2 398.8Progesterone 26.9 21.5 66.8 50.0 403.0 429.5Promecarb — 23.9 — 72.1 360.2 330.8Prometon — 26.0 — 68.5 365.2 380.4Prometryn — 27.1 — 68.5 392.2 396.0Propanal 8.6 9.4 50.1 53.7 171.3 175.1Propane 3.5 6.5 41.2 50.0 85.5 129.4Propazine — 28.6 — 75.8 486.2 377.3Propene 2.9 3.9 33.2 50.0 88.2 77.5Propionic acid 10.7 13.8 42.2 53.7 252.7 256.4Propionitrile 6.8 10.0 37.6 50.0 180.4 199.0Propoxur — 26.5 — 79.5 360.2 332.9Propranolol — 33.5 — 90.6 369.2 369.9Propyl 4-aminobenzoate 20.5 24.3 59.2 72.1 347.1 336.9Propyl 4-hydroxybenzoate 28.0 24.5 75.8 72.1 369.2 339.6Propyl N-phenyl carbamate 21.1 27.2 63.7 79.5 331.0 342.3Propylcyclopentane 10.0 16.9 64.4 75.8 155.8 222.8Propylene carbonate 9.6 15.8 44.1 61.1 218.2 258.5Propylene oxide 6.6 8.3 40.7 50.0 161.3 166.5p-terphenyl 37.5 19.9 77.0 38.5 486.3 517.3p-tolualdehyde oxime — 17.5 — 53.7 353.2 326.4p-toluamide — 20.8 — 50.0 432.2 415.4p-toluic acid 22.7 20.0 50.2 44.3 452.8 452.6p-toluidine 17.9 13.8 56.5 44.3 316.5 312.8p-tolunitrile — 14.5 — 44.3 302.2 326.8p-tolylurea — 25.4 — 57.4 456.2 443.5p-xylene 17.1 11.1 59.8 38.5 286.3 288.8Pyrazine 13.0 11.1 39.5 38.5 328.2 289.3Pyrazole 14.2 16.7 41.4 50.0 343.2 334.4Pyrazosulfuron-ethyl — 47.8 — 105.4 454.7 453.7Pyrene 18.4 16.9 43.4 38.5 423.8 440.1Pyridine 8.3 10.3 35.8 44.3 231.5 233.6

(Continued)




Name



Pyromellitic dianhydride 1,2,5,6-benzenetetracarboxylic dianhydride

15.8 23.7 28.4 38.5 557.2 616.0

Pyrrole 7.9 14.6 31.7 44.3 249.7 330.7Pyrrolidine 9.1 12.7 42.4 64.8 215.3 196.1Quinazoline 17.0 14.7 52.8 50.0 320.9 293.4Quinoline 10.7 13.9 41.5 50.0 258.4 277.3Quinoxaline 11.8 14.7 38.6 44.3 305.7 331.5Rimsulfuron — 44.6 — 98.0 450.2 455.4S-(þ)-4-isobutyl-a-methylphenyl acetic acid 18.7 22.6 57.5 72.1 325.5 312.9S-(3,4-dihydro-4-oxobenzo[d]-[1,2,3]-triazin-3-

ylmethyl) O,O-diethyl phoshorodithioate25.2 30.6 78.3 90.6 322.2 338.2

S-(3,4-dihydro-4-oxobenzo[d][1,2,3]-triazin-3-ylmethyl) O,O-dimethyl phoshorodithioate

27.8 24.7 80.4 75.8 345.3 326.3

S-2,3,3-trichloroallyl diisopropylthiocarbamate 27.1 21.2 88.5 90.6 306.4 234.4S-2,3-dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-

3-ylmethyl-O,O-dimethyl phosphorodithioate28.5 26.2 90.6 83.2 315.1 315.1

Sebacic acid 40.8 41.7 101.0 109.1 404.0 382.4Secbumeton — 30.6 — 90.6 361.2 338.3sec-butylbenzene 0.0 14.2 — 61.1 204.2 233.0Secobarbital — 33.7 — 86.9 373.2 387.7Siduron — 35.6 — 86.9 409.2 409.2Simazine — 31.9 — 75.8 498.2 421.0Simetryn — 30.4 — 83.2 356.2 365.5Spiropentane 6.4 7.0 38.7 38.5 166.1 182.9b,b-binaphthyl 38.9 21.8 84.3 44.3 461.2 492.3b-chloroacetic acid 12.1 15.9 36.7 53.7 329.2 295.3b-chloroacetic acid 13.9 15.9 42.3 53.7 329.2 295.3b-naphthol 18.8 16.8 47.7 50.0 393.6 335.5b-naphthyl acetate 20.1 22.6 58.6 57.4 342.2 394.1b-propiolactone 9.4 11.8 39.2 53.7 239.9 220.0b-thiolactic acid 17.0 14.0 58.1 53.7 291.9 260.7Stanolone acetate — 24.2 — 53.7 430.0 450.8Stanolone butyrate — 27.8 — 68.5 364.0 405.7Stanolone formate — 21.1 — 50.0 415.0 422.7Stanolone propionate — 24.8 — 61.1 394.2 406.4Stanolone valerate — 30.7 — 75.8 375.7 405.1Stanozolol — 28.4 — 50.0 508.2 567.6Styrene 11.0 11.1 45.2 50.0 242.3 221.1Suberic acid 28.8 35.8 69.4 94.3 415.3 379.8Succinic acid 33.0 24.0 72.1 64.8 457.0 370.8Succinimide 17.0 14.7 42.5 44.3 400.0 331.2Succinonitrile 12.5 16.4 37.8 57.4 331.2 285.4Sulfabenz — 24.3 — 61.1 473.2 397.7Sulfabenzamide — 30.6 — 64.8 454.2 473.2Sulfabromomethazine — 31.9 — 61.1 523.2 523.1Sulfacetamide — 26.8 — 61.1 456.2 438.9Sulfacytine — 30.9 — 68.5 440.2 451.2Sulfadiazine — 28.3 — 61.1 527.2 464.1Sulfadicramide — 31.1 — 68.5 457.2 454.5Sulfadimethoxine — 36.1 — 75.8 475.2 475.5Sulfadoxine — 36.1 — 75.8 465.2 475.5Sulfaethidole — 27.8 — 68.5 459.2 406.2

(Continued)




Name



Sulfalene — 32.2 — 68.5 449.2 470.4Sulfamerazine — 29.1 — 61.1 509.2 477.1Sulfameter — 29.8 — 68.5 488.2 435.5Sulfamethazine — 29.9 — 61.1 449.2 490.1Sulfamethizole — 27.2 — 61.1 481.2 445.2Sulfamethomidine — 36.1 — 68.5 419.2 526.7Sulfamethoxazole — 26.1 — 61.1 440.2 426.6Sulfamethoxypyridazine — 30.2 — 68.5 455.2 441.7Sulfamethylthiazole — 28.3 — 61.1 512.2 464.2Sulfametrole — 32.3 — 68.5 423.2 471.5Sulfamoxole — 27.6 — 61.1 467.2 452.5Sulfanitran — 38.6 — 72.1 513.2 534.9Sulfaperine — 29.1 — 61.1 535.2 477.1Sulfaphenazole — 31.9 — 64.8 453.2 492.2Sulfapyrazine — 28.3 — 61.1 525.2 464.1Sulfapyridine — 27.5 — 61.1 463.2 451.0Sulfaquinoxaline — 31.9 — 61.1 520.2 521.9Sulfasomizole — 28.4 — 61.1 465.2 465.2Sulfasymazine — 32.0 — 75.8 460.2 421.5Sulfathiazole — 27.6 — 61.1 475.2 451.2Sulfazamet — 32.7 — 64.8 468.2 504.4Sulfisomidine — 29.9 — 61.1 516.2 490.1Sulfisoxazole — 26.8 — 61.1 467.2 439.6Sulfometuron-methyl — 37.4 — 83.2 477.2 449.8Sulfosulfuron — 48.3 — 98.0 474.6 492.8Talbutal — 30.8 — 79.5 382.2 386.7Tebuthiuron — 27.9 — 64.8 436.2 431.5Teflubenzuron — 33.7 — 72.1 495.7 467.5Terbumeton — 31.1 — 75.8 396.7 410.3Terbuthylazine — 33.7 — 68.5 451.2 492.1Terbutryn — 32.2 — 75.8 378.2 424.4Terephthalyl dichloride 23.4 15.5 65.8 44.3 356.1 351.1tert-butyl alcohol 8.0 10.7 26.8 40.9 299.0 262.2tert-butyl amine 7.3 10.0 35.4 40.9 205.7 244.9tert-butyl bromide 10.1 11.1 39.3 40.9 256.1 272.6tert-butyl chloride 11.2 10.3 45.0 40.9 248.1 252.5tert-butyl mercaptan 12.3 8.3 44.9 40.9 274.4 203.5tert-butylbenzene 8.4 12.8 39.1 50.0 215.0 256.0tert-butylmethylsulfone 24.7 17.0 69.0 50.0 357.6 340.3Testosterone 29.4 21.0 68.8 50.0 427.0 420.8Testosterone acetate 27.9 23.2 67.5 53.7 413.0 431.4Testosterone butyrate — 26.7 — 68.5 382.0 390.4Testosterone formate 26.4 20.1 66.2 50.0 398.0 401.8Testosterone propionate 25.6 23.8 65.2 61.1 393.0 389.3Testosterone valerate 24.6 29.7 64.7 75.8 380.0 391.3Testosterone-17-beta-cypionate — 34.2 — 83.2 374.2 411.0Tetra(methylthia)methane 19.1 19.5 56.5 79.5 338.7 244.9Tetrachloroethene 11.9 8.7 47.3 38.5 250.8 225.3Tetrachloro-o-xylene 21.5 15.2 59.7 50.0 359.2 304.7Tetrachloro-p-xylene 22.6 15.2 61.4 38.5 368.2 395.7Tetracontane 147.5 115.6 418.4 330.5 353.2 349.7Tetracyanoethylene 24.9 19.0 52.8 38.5 472.2 492.7

(Continued)




Name



Tetradecane 45.1 38.9 161.5 138.6 279.0 280.8Tetradecanoic acid 45.1 46.2 137.9 138.6 327.0 333.4Tetrafluoroethylene 7.7 4.6 54.3 38.5 142.0 120.7Tetrahydrofuran 8.5 13.6 51.8 64.8 164.8 210.6Tetramethylsuccinonitrile 30.3 20.1 68.6 57.4 442.0 350.1Tetramethylurea 13.4 13.9 49.2 61.1 272.2 227.2Tetramethysuccinic acid 22.7 27.7 49.0 64.8 464.0 428.0Tetratriacontane 109.2 97.9 317.0 286.2 345.9 342.0Tetrazole 17.7 18.4 41.0 44.3 432.1 416.1Theophylline 28.2 29.0 51.8 50.0 544.0 579.3Thiacyclobutane 8.9 13.8 44.6 57.4 199.9 240.2Thiacyclohexane 13.5 18.4 46.2 72.1 292.3 255.6Thiacyclopentane 7.4 16.1 41.5 64.8 177.0 248.8Thianthrene 27.6 19.8 64.1 38.5 429.6 514.3Thiazafluron — 24.1 — 64.8 410.2 372.4Thiazole 9.6 10.4 40.0 50.0 239.4 207.0Thidiazuron — 33.4 — 68.5 486.2 488.2Thiobencarb — 26.5 — 86.9 276.5 304.4Thiofanox — 26.7 — 83.2 330.2 321.2Thiophene 6.7 9.5 28.5 44.3 235.2 215.8Thiophenol 11.5 11.4 44.5 44.3 258.2 258.2Thiourea 12.6 20.0 27.8 44.3 452.2 452.2Thioxanthene 50-195 26.1 18.7 65.0 44.3 401.8 422.6Thioxanthone 35.5 21.5 72.8 44.3 487.9 486.6Thymine 17.5 21.4 54.5 50.0 321.3 427.7Thymol 22.0 15.8 67.9 53.7 324.2 293.9Timolol — 46.6 — 105.4 475.2 442.4Tolazamide — 43.4 — 98.0 443.2 443.1Tolbutamide — 33.2 — 90.6 401.2 366.4Toluene 6.6 10.3 37.1 44.3 178.0 233.4Tolyl vinyl sulfone 10.9 16.1 32.0 50.0 340.4 321.2Torsemide — 38.0 — 86.9 436.2 436.9trans,cis-2,6-octadiene-1,8-dioic acid 22.8 32.5 59.9 79.5 380.0 408.6trans,trans-2,6-octadiene-1,8-dioic acid 41.4 32.5 76.5 72.1 541.0 450.4trans-1-(4-heptanoylphenyl)-4-heptylcyclohex-

ane24.2 52.3 70.4 153.3 344.7 340.9

trans-1,2-cyclohexanediol 18.5 19.5 49.7 72.1 372.3 269.8trans-1,2-dimethylcyclohexane 10.5 12.7 56.8 72.1 185.0 175.6trans-1,3-dimethylcyclohexane 9.9 12.7 53.9 72.1 183.1 175.6trans-1,3-dimethylcyclopentane 7.4 10.3 53.1 64.8 139.5 159.7trans-1,3-pentadiene 7.1 9.2 38.4 53.7 185.7 171.5trans-1,4-dimethylcyclohexane 12.3 12.7 52.2 72.1 236.2 175.6trans-1,4-di-tert-butylcyclohexane 17.2 22.1 47.2 79.5 363.2 277.9trans-10-octadecenoic acid 58.5 49.1 179.5 153.3 326.0 319.9trans-11-octadecenoic acid 58.5 49.1 184.5 153.3 317.0 319.9trans-12-octadecenoic acid 56.7 49.1 174.5 153.3 325.0 319.9trans-13-octadecenoic acid 55.6 49.1 174.9 153.3 318.0 319.9trans-14-octadecenoic acid 57.1 49.1 174.5 153.3 327.0 319.9trans-15-octadecenoic acid 59.0 49.1 178.2 153.3 331.0 319.9trans-1-heptyl-4-(4-nonanoylphenyl)cyclohexane 32.1 58.2 92.6 168.1 353.3 346.0trans-2-butene 9.8 5.1 58.2 44.3 167.6 116.2trans-2-pentene 8.4 5.8 62.8 57.4 133.0 100.4

(Continued)




Name



trans-3-octadecenoic acid 57.2 49.9 171.1 153.3 334.0 325.4trans-4-octadecenoic acid 55.9 49.1 167.8 153.3 333.0 319.9trans-5-octadecenoic acid 45.1 49.1 141.3 153.3 319.0 319.9trans-6-octadecenoic acid 60.2 49.1 184.5 153.3 326.0 319.9trans-9-octadecenoic acid (elaidic acid) 61.6 49.1 193.8 153.3 317.6 319.9trans-azobenzene 22.5 15.8 66.1 38.5 341.1 410.3Triacontane 106.3 86.1 315.1 256.7 338.7 335.4Triamcinolone 42.6 33.4 78.4 53.7 543.0 622.0Triamcinolone diacetate — 37.6 — 75.8 508.0 495.5Triamcinolone hexacetonide — 37.2 — 72.1 569.2 515.9Triasulfuron — 47.8 — 101.7 451.3 469.9Triatriacontane 105.0 94.9 305.0 278.8 344.0 340.5Tribromomethane 11.1 8.9 39.4 40.9 281.5 217.7Trichlormethiazide — 33.4 — 53.7 543.2 622.3Trichloroacetic acid 5.9 17.3 17.8 50.0 330.7 345.1Trichloroethylene 8.5 7.1 44.8 50.0 188.5 142.9Trichloromethane 8.8 6.4 42.0 40.9 209.6 157.6Tridecandioic acid 45.3 50.6 116.9 131.2 387.5 385.3Tridecanoic acid 42.7 43.3 135.5 131.2 315.0 329.7Tridecanol 45.4 42.4 148.1 138.6 306.6 305.7Trietazine — 30.0 — 75.8 374.2 395.6Triflumuron — 37.4 — 79.5 468.2 469.7Trifluoroacetonitrile 5.0 8.0 38.6 40.9 128.7 195.1Trifluoromethane 4.1 1.0 34.4 40.9 118.0 24.2Trifluoromethanethiol 4.9 4.5 42.5 40.9 116.0 109.9Trifluoromethyl (2-hydroxy-1-propenyl)ketone 8.5 15.7 36.4 53.7 232.4 293.1Trifluralin — 30.4 — 83.2 321.7 365.1Trimellitic anhydride(1,2,4-benzenetricarboxylic

acid)11.9 26.3 27.2 50.0 438.2 526.5

Trimethacarb — 23.7 — 64.8 383.2 366.0Trimethylamine 6.5 6.5 41.9 50.0 156.1 130.7Trimethylhydrazine 9.5 12.6 47.2 57.4 201.2 219.7Trinitroglycerine 21.9 27.8 76.6 98.0 285.5 283.3Triphenyl phosphate 29.6 25.9 91.8 72.1 322.5 359.0Triphenylamine 24.9 12.6 62.2 35.1 400.2 358.3Triphenylchloromethane 27.9 22.1 74.0 50.0 376.8 441.7Triphenylene 24.7 20.1 52.5 35.1 471.0 572.7Triphenylmethane 22.0 21.0 60.1 61.1 365.3 343.1Triphenylphosphine oxide 24.2 17.7 56.1 40.9 431.9 431.9tri-tert-butylmethanol 12.7 24.9 32.6 50.0 390.0 497.2Undecanedioic acid 39.7 44.7 103.0 116.4 385.0 383.5Undecanoic acid 34.4 37.4 114.2 112.7 301.6 331.4Undecanolactone 16.0 30.6 58.0 101.7 275.3 300.6Urea 12.9 18.1 31.7 44.3 408.1 408.1Vinyl acetate 8.5 7.9 46.8 57.4 180.6 137.8Vinyl chloride 4.9 4.1 41.2 50.0 119.3 82.2Xanthene 19.2 17.2 51.4 44.3 373.7 388.5Xanthone 26.1 20.0 58.1 44.3 449.7 452.6XMC — 22.9 — 64.8 372.2 353.7Xylylcarb — 22.9 — 64.8 352.7 353.7Z-3-chloro-2-butenoic acid 20.7 18.6 56.5 53.7 366.8 347.2z-enantholactam 13.8 28.0 44.4 98.0 310.3 286.0



REFERENCES

1. Katritzky AR, Jain R, Lomaka A, Petrukhin R,Maran U, Karelson M. 2003. Perspective on therelationship between melting points and chemicalstructure. Crystal Growth Des 1:261–265.

2. Dearden JC. 2003. Quantitative structure-propertyrelationships for prediction of boiling point, vaporpressure and melting point. Environ Toxicol Chem22:1696–1709.

3. Dunitz JD, Gavezzotti A. 2005. Molecular recogni-tion in organic crystals: Directed intermolecularbonds or nonlocalized bonding? Angew Chem IntEd 44:1766–1787.

4. Bergstrom CAS, Norinder U, Luthman K, Arturs-son P. 2003. Molecular descriptors influencingmelting point and their role in classification ofsolid drugs. J Chem Inf Comput Sci 43:1177–1185.

5. Johnson-Restrepo B, Pacheco-Londono L, Olivero-Verbel J. 2003. Molecular parameters responsiblefor the melting point of 1,2,3-diazaborine com-pounds. J Chem Inf Comput Sci 43:1513–1519.

6. Joback KG, Reid RC. 1987. Estimation of purecomponent properties from group contributions.Chem Eng Commun 57:233–243.

7. Jain A, Yang G, Yalkowsky SH. 2004. Estimation ofmelting points of organic compounds. Ind EngChem Res 43:7618–7621.

8. Chickos JS, Acree WE Jr, Liebman JF. 1999.Estimating solid-liquid phase change enthalpiesand entropies. J Phys Chem Ref Data 28:1535–1673.

9. Katritzky AR, Maran U, Karelson M, Lobanov VS.1997. Prediction of melting points for the substi-tuted benzenes: A QSPR approach. J Phys ChemRef Data 37:913–919.

10. Budavari S. 1996. The Merck Index, 12th edn. NewJersey: Merck & Co. Inc.

11. Howard PH, Meylan WM. 1997. Handbook ofphysical properties of organic chemicals. Florida:CRC Press Inc.

12. Chickos JS, Nichols G. 2002. The estimation ofmelting points and fusion enthalpies using experi-mental solubilities, estimated total phase changeentropies, and mobile order and disorder theory. JChem Inf Comp Sci 42:368–374.

13. CambridgeSoft Corporation. 2004. http:// chemfin-der.cambridgesoft.com

14. U.S. Environmental Protection Agency. 2000.MPBPWIN V1.41.

15. Hansch C, Leo A. 1979. Substituent constants forcorrelation analysis in chemistry and biology. NewYork: Wiley.

16. Leo A. 1993. Calculating logPoct from structures.Chem Rev 93:1281–1306.

17. Simmamora P, Yalkowsky SH. 1994. Group con-tribution methods for predicting the melting pointand boiling point of aromatic compounds. Ind EngChem Res 33:1405–1409.

18. Dannenfelser RM, Yalkowsky SH. 1996. Estima-tion of entropy of melting from molecular structure:A non-group contribution method. Ind Eng ChemRes 35:1483–1486.

19. Bondi A. 1968. Physical properties of molecularcrystals, liquids and glasses. New York: John Wiley& Sons.

20. Jain A, Yang G, Yalkowsky SH. 2004. Estimation oftotal entropy of melting of organic compounds. IndEng Chem Res 43:4376–4379.

21. Ran Y, Yalkowsky SH. 2001. Prediction of drugsolubility by the general solubility equation (GSE).J Chem Inf Comput Sci 41:354–357.



estimation of melting points of organic compounds-ii

Documents