how to find physical and thermodynamic properties of chemical substances

HOW TO FIND PHYSICAL AND HOW TO FIND PHYSICAL AND THERMODYNAMIC THERMODYNAMIC

PROPERTIES OF CHEMICAL PROPERTIES OF CHEMICAL

SUBSTANCESSUBSTANCES

Bruce SlutskyBruce Slutsky

NJIT LibraryNJIT Library

Aim of this TutorialAim of this Tutorial

The aim of this tutorial is to show you how The aim of this tutorial is to show you how to use electronic and traditional print to use electronic and traditional print resources to find data of interest. This resources to find data of interest. This tutorial will also discuss how information tutorial will also discuss how information moves from the scientist who creates it to moves from the scientist who creates it to the person who needs it.the person who needs it.

The Importance of Physical and The Importance of Physical and Thermodynamic Property Data Thermodynamic Property Data

Physical and thermodynamic property data Physical and thermodynamic property data are of value to chemists in academia and are of value to chemists in academia and industry. Chemists often need this data to industry. Chemists often need this data to identify substances they have synthesized identify substances they have synthesized or isolated from a biological or or isolated from a biological or environmental sample. environmental sample.

The Importance of Physical and The Importance of Physical and Thermodynamic Property DataThermodynamic Property Data

The engineering design of process The engineering design of process equipment often requires knowledge of equipment often requires knowledge of properties such as heat capacity, enthalpy, properties such as heat capacity, enthalpy, density, viscosity, and thermal density, viscosity, and thermal conductivity. conductivity.

The Importance of Physical and The Importance of Physical and Thermodynamic Property DataThermodynamic Property Data

Physical property for chemicals especially Physical property for chemicals especially little-studied substances may be very little-studied substances may be very difficult to find. difficult to find.

Flow of Scientific InformationFlow of Scientific Information

Data CompilationsData Compilations

A A data compilationdata compilation, in print or electronic , in print or electronic format, extracts selected pieces of format, extracts selected pieces of information from the journal literature. information from the journal literature. They are usually limited to type of They are usually limited to type of compound ( i.e. organic, inorganic) or type compound ( i.e. organic, inorganic) or type of property (i.e. thermodynamic, spectral). of property (i.e. thermodynamic, spectral).


A searcher may have to use several data A searcher may have to use several data compilations to find the desired compilations to find the desired information. On the other hand information. On the other hand information on common substances may information on common substances may be found in several sources. Values may be found in several sources. Values may conflict.conflict.


No single data compilation can contain all No single data compilation can contain all published information on the over 50 published information on the over 50 million unique chemical substances that million unique chemical substances that have been reported in the literature. have been reported in the literature.

Characteristics of Data Characteristics of Data CompilationsCompilations

Limited number of substances covered Limited number of substances covered Limited by type of compound Limited by type of compound Selected properties only Selected properties only Available in electronic and/or print formats Available in electronic and/or print formats Critically evaluated? (Values may differ)Critically evaluated? (Values may differ)

Suggested ReadingsSuggested ReadingsProblems in Physical Property Data RetrievalDonald T. Hawkins

Journal of Chemical Information and Computer Sciences 1980 20 (3), 143-145

Although this paper is 30 years old, many of the points made are still valid

Wagner, A. Ben. "Finding Physical Properties of Chemicals: A Practical Guide for Scientists, Engineers, and Librarians." Science & Technology Libraries 21, no. 3/4 (August 2001): 27-45.

PDFs of these 2 papers will be available through Moodle

Some Print Data CompilationsSome Print Data Compilations

CRC Handbook of Chemistry and Physics CRC Handbook of Chemistry and Physics (Ready Ref QD65 .C4) (Ready Ref QD65 .C4)

NIST-JANAF Thermochemical Tables (Ref NIST-JANAF Thermochemical Tables (Ref QD511 .N57 1998) QD511 .N57 1998)

International Critical Tables (Ref International Critical Tables (Ref Q199 .N32) Q199 .N32)

Thermodynamic Properties of Individual Thermodynamic Properties of Individual Substances (Ref QD504 .T43713 1989) Substances (Ref QD504 .T43713 1989)

Some Printed Data CompilationSome Printed Data Compilation

Thermochemical Data of Organic Thermochemical Data of Organic Compounds (Ref QD511.8 .P43 1986) Compounds (Ref QD511.8 .P43 1986)

Lange's Handbook (Ready Ref QD65 .L36 Lange's Handbook (Ready Ref QD65 .L36 1999) 1999)

Merck Index (Ready Ref RS51 .M4 2001) Merck Index (Ready Ref RS51 .M4 2001) Perry's Chemical Engineer's Handbook Perry's Chemical Engineer's Handbook

(Circ Desk TP151 .P45 1997)(Circ Desk TP151 .P45 1997)

Scifinder ScholarScifinder Scholar

Electronic Version of Electronic Version of Chemical Abstracts Chemical Abstracts (1907 (1907 to the present) to the present)

It contains many links to full-text articles It contains many links to full-text articles Searchable by Searchable by chemical substancechemical substance, reaction, , reaction,

research topic, author or affiliation research topic, author or affiliation Some physical property data is availableSome physical property data is available It is It is now accessiblenow accessible from a web site. from a web site. The desktop version is still availableThe desktop version is still available

Scifinder Scholar to find Physical Scifinder Scholar to find Physical Property DataProperty Data

You can search under compound name or You can search under compound name or Registry NumberRegistry Number

Some physical property data will be listedSome physical property data will be listed Some links to the original journal article Some links to the original journal article

with the data will be givenwith the data will be given

Chemical Abstract ServiceChemical Abstract Service Registry NumberRegistry Number

CAS registry numbers are unique CAS registry numbers are unique numerical identifiers for chemical numerical identifiers for chemical elements, compounds, polymers, elements, compounds, polymers, biological sequences, mixtures and alloys biological sequences, mixtures and alloys

It is easier to search for a substance under It is easier to search for a substance under the CAS registry number since a the CAS registry number since a substance can have many namessubstance can have many names

CAS Registry numbers are used in data CAS Registry numbers are used in data compilationscompilations

CRC Handbook of Chemistry and CRC Handbook of Chemistry and PhysicsPhysics

The most heavily used source of physical The most heavily used source of physical property data. It is revised annually and property data. It is revised annually and also includes mathematical tables, also includes mathematical tables, nomenclature rules, symbols, and nomenclature rules, symbols, and terminology. Physical property data is terminology. Physical property data is limited to the compounds most frequently limited to the compounds most frequently encountered in the laboratory, the encountered in the laboratory, the workplace and the environment. There is workplace and the environment. There is an electronic version (not at NJIT)an electronic version (not at NJIT)

CRC Handbook of Chemistry and CRC Handbook of Chemistry and PhysicsPhysics

MOLECULAR WEIGHT MOLECULAR WEIGHT COLOR COLOR CRYSTALLINE FORM CRYSTALLINE FORM BOILING POINT BOILING POINT MELTING POINT MELTING POINT DENSITY DENSITY INDEX OF REFRACTION INDEX OF REFRACTION

ENTHALPY OF ENTHALPY OF FORMATION FORMATION

GIBBS FREE ENERGY GIBBS FREE ENERGY ENTROPY ENTROPY HEAT CAPACITY HEAT CAPACITY ENTHALPY OF FUSION ENTHALPY OF FUSION IONIZATION IONIZATION

POTENTIAL POTENTIAL SOLUBILITY SOLUBILITY

Sources of Physical Property Data and Basic Sources of Physical Property Data and Basic

Information about Chemical SubstancesInformation about Chemical Substances

http://library.njit.edu/researchhelpdesk/http://library.njit.edu/researchhelpdesk/subjectguides/phys-prop.phpsubjectguides/phys-prop.php

At the end of this lecture we will examine At the end of this lecture we will examine some of these sites to see how to find some of these sites to see how to find physical property dataphysical property data

Index to Physical, Chemical and Other Index to Physical, Chemical and Other Property Data - Arizona State UniversityProperty Data - Arizona State University

Very often we need a physical property of a Very often we need a physical property of a substance but don't where to look for it. This substance but don't where to look for it. This indexindex provided by Arizona State University can provided by Arizona State University can be very helpful. There is a link to this from be very helpful. There is a link to this from http://library.njit.edu/researchhelpdesk/subjectguhttp://library.njit.edu/researchhelpdesk/subjectguides/phys-prop.php. ides/phys-prop.php.

As an example, we need information on the As an example, we need information on the dielectric constant for several substances. We dielectric constant for several substances. We obviously start by clicking on "D". obviously start by clicking on "D".

ThermodexThermodex

ThermodexThermodex, an index of selected , an index of selected thermodynamic handbooks , was created thermodynamic handbooks , was created and is maintained by the Maillet Chemistry and is maintained by the Maillet Chemistry Library of the University of Texas at Library of the University of Texas at Austin. It contains records for printed and Austin. It contains records for printed and web-based compilations of web-based compilations of thermochemical and thermophysical data thermochemical and thermophysical data for chemical compounds and other for chemical compounds and other substances. substances.

ThermodexThermodex

You can select one or more compound You can select one or more compound types and link them to one or more types and link them to one or more property terms, and ThermoDex will return property terms, and ThermoDex will return a list of handbooks that might contain this a list of handbooks that might contain this data. You must select the property and data. You must select the property and the type of property that you are seeking. the type of property that you are seeking. In the next slide we will do a search for In the next slide we will do a search for handbooks that may provide the heat handbooks that may provide the heat capacity of hydrocarbons.capacity of hydrocarbons.

Results from ThermodexResults from Thermodex

The database found 13 items that matched the The database found 13 items that matched the search query (the first 6 are displayed in the search query (the first 6 are displayed in the next slide). This reference books are held by next slide). This reference books are held by the Chemistry Library at the University of Texas the Chemistry Library at the University of Texas at Austin where the database was compiled. at Austin where the database was compiled. You must check the NJIT Library catalog to see You must check the NJIT Library catalog to see if the source is held here. You must check each if the source is held here. You must check each source to see if the heat capacity of the specific source to see if the heat capacity of the specific hydrocarbon of interest to you is there. It would hydrocarbon of interest to you is there. It would not hurt to check several sources to see if the not hurt to check several sources to see if the values match. values match.

NIST Chemistry WebbookNIST Chemistry Webbook

NISTNIST, National Institute of Standards and , National Institute of Standards and Technology, is a non-regulatory federal Technology, is a non-regulatory federal agency within the U.S. Department of agency within the U.S. Department of Commerce. Its mission is to develop and Commerce. Its mission is to develop and promote measurement, standards, and promote measurement, standards, and technology to enhance productivity, technology to enhance productivity, facilitate trade, and improve the quality of facilitate trade, and improve the quality of life. The life. The NIST Chemistry NIST Chemistry WebBookWebBook contains: contains:

NIST Chemistry WebbookNIST Chemistry Webbook

Thermochemical data for over 7000 organic and small Thermochemical data for over 7000 organic and small inorganic compounds: inorganic compounds:

Enthalpy of formation Enthalpy of formation Enthalpy of combustion Enthalpy of combustion Heat capacity Heat capacity Entropy Entropy Phase transition enthalpies and temperatures Phase transition enthalpies and temperatures Vapor pressure Vapor pressure Reaction thermochemistry data for over 8000 reactions. Reaction thermochemistry data for over 8000 reactions. Enthalpy of reaction Enthalpy of reaction

NIST CHEMISTRY WEBBOOKNIST CHEMISTRY WEBBOOK

Free energy of reaction Free energy of reaction IR spectra for over 16,000 compounds. IR spectra for over 16,000 compounds. Mass spectra for over 15,000 compounds. Mass spectra for over 15,000 compounds. UV/Vis spectra for over 1600 compounds. UV/Vis spectra for over 1600 compounds. Electronic and vibrational spectra for over 4500 Electronic and vibrational spectra for over 4500

compounds. compounds. Constants of diatomic molecules (spectroscopic Constants of diatomic molecules (spectroscopic

data) for over 600 compounds. data) for over 600 compounds. Ion energetics data for over 16,000 compounds Ion energetics data for over 16,000 compounds Thermophysical property data for 74 fluidsThermophysical property data for 74 fluids

Searching the NIST Chemistry Searching the NIST Chemistry WebbookWebbook

Let us search for gas phase Let us search for gas phase thermodynamic data on bromoform. As thermodynamic data on bromoform. As you can see on the next slide, there are you can see on the next slide, there are several search options for this database. several search options for this database. We will search on the name of the We will search on the name of the substance. substance.

Materials Safety Data Sheets Materials Safety Data Sheets (MSDS)(MSDS)

A Material Safety Data Sheet (MSDS) is A Material Safety Data Sheet (MSDS) is designed to provide both workers and designed to provide both workers and emergency personnel with the proper emergency personnel with the proper procedures for handling or working with a procedures for handling or working with a particular substance. MSDS's include particular substance. MSDS's include information such as physical datainformation such as physical data

MSDS may be found from MSDS may be found from http://www.ilpi.com/msds/index.html#Internethttp://www.ilpi.com/msds/index.html#Internet

Other Sources of Property DataOther Sources of Property Data

Sigma-Aldrich CatalogSigma-Aldrich Catalog Chemicalland21Chemicalland21 Chemical Elements.comChemical Elements.com ChemspiderChemspider Knovel – NJIT has access to a small Knovel – NJIT has access to a small

sample database, but AICHE student sample database, but AICHE student members have accessmembers have access

Advantages and Disadvantages of Advantages and Disadvantages of the Wikipediathe Wikipedia

Advantages:Advantages: Good for obtaining Good for obtaining

background background knowledge on a topicknowledge on a topic

Articles can be Articles can be revised and edited revised and edited quickly. Information quickly. Information about recent events about recent events will appear therewill appear there

Disadvantages:Disadvantages: Does not undergo the Does not undergo the

peer review processpeer review process Anyone can write or Anyone can write or

edit an article edit an article anonymouslyanonymously

Suggestion: Do not Suggestion: Do not cite it in your cite it in your bibliographybibliography

Is Wikipedia a Reliable Source of Is Wikipedia a Reliable Source of Physical Property Data?Physical Property Data?

For Benzene the following properties For Benzene the following properties were found in the Wikipedia:were found in the Wikipedia:

DensityDensity Melting PointMelting Point Boiling PointBoiling Point Solubility in WaterSolubility in Water

Please find these values and then check Please find these values and then check other sources (print or electronic) and other sources (print or electronic) and see if the values matchsee if the values match

Mobile Computing AppsMobile Computing Apps

ChemMobi – a free app for the iPhone ChemMobi – a free app for the iPhone from Symyx Inc.from Symyx Inc.

Chemspider – use your mobile browser to Chemspider – use your mobile browser to go to http://cs.m.chemspider.comgo to http://cs.m.chemspider.com

Periodical Table of the ElementsPeriodical Table of the Elements

Summary of This TutorialSummary of This Tutorial

In the physical chemistry laboratory at NJIT you In the physical chemistry laboratory at NJIT you will do experiments to find physical properties of will do experiments to find physical properties of chemical substances. These experiments were chemical substances. These experiments were originally done years ago and reported in the originally done years ago and reported in the literature. You must find these values and literature. You must find these values and compare them with the results of your compare them with the results of your experiments. As you advance in your academic experiments. As you advance in your academic career and if you eventually work in an industrial career and if you eventually work in an industrial laboratory you will likely need to find physical laboratory you will likely need to find physical property data property data

Points to RememberPoints to Remember

Original research including the first Original research including the first reporting of physical properties is reporting of physical properties is published in journals and conference published in journals and conference proceedings and eventually will appear in proceedings and eventually will appear in review articles, monographs, and review articles, monographs, and textbooks. This information may be found textbooks. This information may be found in these sources, but much it is much in these sources, but much it is much easier to obtain them through print or easier to obtain them through print or electronic data compilations. electronic data compilations.


There are over 50 million unique chemical There are over 50 million unique chemical substances that have been reported in the substances that have been reported in the literature. It is much easier to find data on literature. It is much easier to find data on common substances. The overwhelming common substances. The overwhelming majority of all chemical substances have majority of all chemical substances have been reported in the literature only once or been reported in the literature only once or twice. Thus, many properties for those twice. Thus, many properties for those substances have not been documented in substances have not been documented in the literaturethe literature


It is quite possible to find the same It is quite possible to find the same property data in several sources. The property data in several sources. The values may differ. A good data values may differ. A good data compilation will provide a reference to the compilation will provide a reference to the original literature where the original original literature where the original experiment which yielded the data is experiment which yielded the data is documented. documented.

Points to RememberPoints to Remember You may have to search several sources to find the You may have to search several sources to find the

desired property information. Very often a data desired property information. Very often a data compilation will have information on the property of compilation will have information on the property of interest, but not for the compound of interest to you. interest, but not for the compound of interest to you.

Material Safety Data Sheets are often a good source for Material Safety Data Sheets are often a good source for property data. property data.

There are useful indexes to physical and There are useful indexes to physical and thermochemical data from Arizona State University , thermochemical data from Arizona State University , University of Texas at Austin, and Vanderbilt University.University of Texas at Austin, and Vanderbilt University.

Bruce Slutsky, Technical Reference Librarian at NJIT, Bruce Slutsky, Technical Reference Librarian at NJIT, has compiled a list of electronic sources at has compiled a list of electronic sources at http://library.njit.edu/researchhelpdesk/subjectguides/phyhttp://library.njit.edu/researchhelpdesk/subjectguides/phys-prop.phps-prop.php

Contact MeContact Me

Bruce SlutskyBruce Slutsky

Robert Van Houten Robert Van Houten LibraryLibrary

[email protected]@adm.njit.edu

973-642-4950973-642-4950

how to find physical and thermodynamic properties of chemical substances

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