Math 225-spring-2012

HOW TO FIND PHYSICAL ANDHOW TO FIND PHYSICAL AND
THERMODYNAMICTHERMODYNAMIC
PROPERTIES OF CHEMICALPROPERTIES 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 howThe aim of this tutorial is to show you how
to use electronic and traditional printto use electronic and traditional print
resources to find thermodynamic andresources to find thermodynamic and
physical property data from a wide varietyphysical property data from a wide variety
of print and electronic sources.of print and electronic sources.

The Importance of Physical andThe Importance of Physical and
Thermodynamic Property DataThermodynamic Property Data
 Physical and thermodynamic propertyPhysical and thermodynamic property
data are of value to chemists in academiadata are of value to chemists in academia
and industry. Chemists often need thisand industry. Chemists often need this
data to identify substances they havedata to identify substances they have
synthesized or isolated from a biologicalsynthesized or isolated from a biological
or environmental sample.or environmental sample.

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

 Physical property for chemicals especiallyPhysical property for chemicals especially
little-studied substances may be verylittle-studied substances may be very
difficult to find while data for commondifficult to find while data for common
substances is likely available from severalsubstances is likely available from several
sources. Values may conflict.sources. Values may conflict.

Flow of Scientific InformationFlow of Scientific Information
 Scientists and engineers conceive ideas and performScientists and engineers conceive ideas and perform
experiments in the laboratory. They want to make theexperiments in the laboratory. They want to make the
results of their research public. .results of their research public. .
 The published information flows from the top of the chartThe published information flows from the top of the chart
to the bottom. Students needing information must startto the bottom. Students needing information must start
their research at the bottom of the chart. Tertiarytheir research at the bottom of the chart. Tertiary
literature such as handbooks,data compilationsliterature such as handbooks,data compilations
encyclopedias, and textbooks must be consulted first. Ifencyclopedias, and textbooks must be consulted first. If
the desired information is not found there, the researcherthe desired information is not found there, the researcher
must try to find information in reviews, journals andmust try to find information in reviews, journals and
conference proceedings. Such publications are indexedconference proceedings. Such publications are indexed
in subject specific databases.in subject specific databases.

Flow of Scientific InformationFlow of Scientific Information

Data CompilationsData Compilations
AA data compilationdata compilation, in print or electronic, in print or electronic
format, extracts selected pieces offormat, extracts selected pieces of
information from the journal literature.information from the journal literature.
They are usually limited to type ofThey are usually limited to type of
compound ( i.e. organic, inorganic) or typecompound ( 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 dataA searcher may have to use several data
compilations to find the desiredcompilations to find the desired
information. On the other handinformation. On the other hand
information on common substances mayinformation on common substances may
be found in several sources. Values maybe found in several sources. Values may
conflict.conflict.

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

Characteristics of DataCharacteristics of Data
CompilationsCompilations
 Limited number of substances coveredLimited number of substances covered
 Limited by type of compoundLimited by type of compound
 Selected properties onlySelected properties only
 Available in electronic and/or print formatsAvailable in electronic and/or print formats
 Critically evaluated? (Values may differ)Critically evaluated? (Values may differ)

Suggested ReadingsSuggested Readings
Problems in Physical Property Data Retrieval
Donald 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 PhysicsCRC Handbook of Chemistry and Physics
(Ready Ref QD65 .C4)(Ready Ref QD65 .C4)
 NIST-JANAF Thermochemical Tables (RefNIST-JANAF Thermochemical Tables (Ref
QD511 .N57 1998)QD511 .N57 1998)
 International Critical Tables (Ref Q199International Critical Tables (Ref Q199
.N32).N32)
 Thermodynamic Properties of IndividualThermodynamic Properties of Individual
Substances (Ref QD504 .T43713 1989)Substances (Ref QD504 .T43713 1989)

Some Printed Data CompilationSome Printed Data Compilation
 Thermochemical Data of OrganicThermochemical Data of Organic
Compounds (Ref QD511.8 .P43 1986)Compounds (Ref QD511.8 .P43 1986)
 Lange's Handbook (Ready Ref QD65 .L36Lange'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 HandbookPerry's Chemical Engineer's Handbook
(Circ Desk TP151 .P45 1997)(Circ Desk TP151 .P45 1997)

Scifinder ScholarScifinder Scholar
 Electronic Version ofElectronic Version of Chemical AbstractsChemical Abstracts
(1907 to the present)(1907 to the present)
 It contains many links to full-text articlesIt contains many links to full-text articles
 Searchable bySearchable by chemical substancechemical substance,,
reaction, research topic, author orreaction, research topic, author or
affiliationaffiliation
 Some physical property data is availableSome physical property data is available
 It is accessible from a web site.It is accessible from a web site.

Scifinder Scholar to find PhysicalScifinder Scholar to find Physical
Property DataProperty Data
 You can search under compound name orYou 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 articleSome 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 uniqueCAS registry numbers are unique
numerical identifiers for chemicalnumerical identifiers for chemical
elements, compounds, polymers,elements, compounds, polymers,
biological sequences, mixtures and alloysbiological sequences, mixtures and alloys
 It is easier to search for a substanceIt is easier to search for a substance
under the CAS registry number since aunder the CAS registry number since a
substance can have many namessubstance can have many names
 CAS Registry numbers are used in dataCAS Registry numbers are used in data
compilationscompilations

Class Exercise UsingClass Exercise Using
ScifinderScifinder
Find the density of cyclohexanone atFind the density of cyclohexanone at
20 degrees C. Note that the densities20 degrees C. Note that the densities
at various temperatures are foundat various temperatures are found
there,there,

CRC Handbook of Chemistry andCRC Handbook of Chemistry and
PhysicsPhysics
 The most heavily used source of physicalThe most heavily used source of physical
property data. It is revised annually andproperty data. It is revised annually and
also includes mathematical tables,also includes mathematical tables,
nomenclature rules, symbols, andnomenclature rules, symbols, and
terminology. Physical property data isterminology. Physical property data is
limited to the compounds most frequentlylimited to the compounds most frequently
encountered in the laboratory, theencountered in the laboratory, the
workplace and the environment. There isworkplace and the environment. There is
an electronic version (not at NJIT)an electronic version (not at NJIT)

CRC Handbook of Chemistry andCRC Handbook of Chemistry and
PhysicsPhysics
 MOLECULAR WEIGHTMOLECULAR WEIGHT
 COLORCOLOR
 CRYSTALLINE FORMCRYSTALLINE FORM
 BOILING POINTBOILING POINT
 MELTING POINTMELTING POINT
 DENSITYDENSITY
 INDEX OF REFRACTIONINDEX OF REFRACTION
 ENTHALPY OFENTHALPY OF
FORMATIONFORMATION
 GIBBS FREE ENERGYGIBBS FREE ENERGY
 ENTROPYENTROPY
 HEAT CAPACITYHEAT CAPACITY
 ENTHALPY OF FUSIONENTHALPY OF FUSION
 IONIZATIONIONIZATION
POTENTIALPOTENTIAL
 SOLUBILITYSOLUBILITY

Class Exercise Using the CRCClass Exercise Using the CRC
Handbook of Chemistry and PhysicsHandbook of Chemistry and Physics
Find the density of cyclohexanoneFind the density of cyclohexanone
at 20 degrees C. Is the value theat 20 degrees C. Is the value the
same as found in Scifinder?same as found in Scifinder?

Sources of Physical Property Data and BasicSources of Physical Property Data and Basic
Information about Chemical SubstancesInformation about Chemical Substances
 http://researchguides.njit.edu/physical_properthttp://researchguides.njit.edu/physical_propert
 We will later examine some of these sitesWe will later examine some of these sites
to see how to find physical property datato see how to find physical property data

Index to Physical, Chemical and OtherIndex to Physical, Chemical and Other
Property Data - Arizona State UniversityProperty Data - Arizona State University
 Very often we need a physical property of a substanceVery often we need a physical property of a substance
but don't where to look for it. Thisbut don't where to look for it. This indexindex provided byprovided by
Arizona State University can be very helpful. There is aArizona State University can be very helpful. There is a
link to this fromlink to this from
http://researchguides.njit.edu/physical_propertieshttp://researchguides.njit.edu/physical_properties..
 As an example, we need information on the dielectricAs an example, we need information on the dielectric
constant for several substances. We obviously start byconstant for several substances. We obviously start by
clicking on "D". We will retrieve a list of resources thatclicking on "D". We will retrieve a list of resources that
give dielectric constants.give dielectric constants.

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

ThermodexThermodex
 You can select one or more compoundYou can select one or more compound
types and link them to one or moretypes and link them to one or more
property terms, and ThermoDex will returnproperty terms, and ThermoDex will return
a list of handbooks that might contain thisa list of handbooks that might contain this
data. You must select the property anddata. You must select the property and
the type of property that you are seeking. .the type of property that you are seeking. .

Class Exercise UsingClass Exercise Using ThermodexThermodex
Find sources were you may find theFind sources were you may find the
heat capacities of hydrocarbons. Onceheat capacities of hydrocarbons. Once
you have found answers from thisyou have found answers from this
database, you must check the NJITdatabase, you must check the NJIT
catalog to see if our library has thesecatalog to see if our library has these
sourcessources

NIST Chemistry WebbookNIST Chemistry Webbook
 NISTNIST, National Institute of Standards and, National Institute of Standards and
Technology, is a non-regulatory federalTechnology, is a non-regulatory federal
agency within the U.S. Department ofagency within the U.S. Department of
Commerce. Its mission is to develop andCommerce. Its mission is to develop and
promote measurement, standards, andpromote measurement, standards, and
technology to enhance productivity,technology to enhance productivity,
facilitate trade, and improve the quality offacilitate trade, and improve the quality of
life. Thelife. The NIST Chemistry WebBookNIST Chemistry WebBook
contains:contains:

NIST Chemistry WebbookNIST Chemistry Webbook
 Thermochemical data for over 7000 organic and smallThermochemical data for over 7000 organic and small
inorganic compounds:inorganic compounds:
 Enthalpy of formationEnthalpy of formation
 Enthalpy of combustionEnthalpy of combustion
 Heat capacityHeat capacity
 EntropyEntropy
 Phase transition enthalpies and temperaturesPhase transition enthalpies and temperatures
 Vapor pressureVapor pressure
 Reaction thermochemistry data for over 8000 reactions.Reaction thermochemistry data for over 8000 reactions.
 Enthalpy of reactionEnthalpy of reaction

NIST CHEMISTRY WEBBOOKNIST CHEMISTRY WEBBOOK
 Free energy of reactionFree 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 4500Electronic and vibrational spectra for over 4500
compounds.compounds.
 Constants of diatomic molecules (spectroscopicConstants of diatomic molecules (spectroscopic
data) for over 600 compounds.data) for over 600 compounds.
 Ion energetics data for over 16,000 compoundsIon energetics data for over 16,000 compounds
 Thermophysical property data for 74 fluidsThermophysical property data for 74 fluids

Searching the NIST ChemistrySearching the NIST Chemistry
WebbookWebbook
 Let us search for gas phaseLet us search for gas phase
thermodynamic data on bromoform.thermodynamic data on bromoform.
There are several search options for thisThere are several search options for this
database. We will search on the name ofdatabase. We will search on the name of
the substance.the substance.

ChemspiderChemspider
 ChemSpider links together compoundChemSpider links together compound
information across the web, providing freeinformation across the web, providing free
text and structure search access oftext and structure search access of
millions of chemical structures.millions of chemical structures.
 It is owned by the Royal Society ofIt is owned by the Royal Society of
Chemistry (UK) who states that it is theChemistry (UK) who states that it is the
richest source of structure-basedrichest source of structure-based
informationinformation

Class Exercise UsingClass Exercise Using
ChemspiderChemspider
Find the CAS Registry NumberFind the CAS Registry Number
and density of ethylene glycoland density of ethylene glycol

Materials Safety Data SheetsMaterials Safety Data Sheets
(MSDS)(MSDS)
 A Material Safety Data Sheet (MSDS) isA Material Safety Data Sheet (MSDS) is
designed to provide both workers anddesigned to provide both workers and
emergency personnel with the properemergency personnel with the proper
procedures for handling or working with aprocedures for handling or working with a
particular substance. MSDS's includeparticular substance. MSDS's include
information such as physical datainformation such as physical data
 Links to sources with MSDS may be foundLinks to sources with MSDS may be found
atat 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 Catalog (note –manySigma-Aldrich Catalog (note –many
chemical companies have online catalogschemical companies have online catalogs
that provide physical property data)that provide physical property data)
 Chemicalland21Chemicalland21
 Chemical Elements.comChemical Elements.com
 ChemblinkChemblink
 Knovel – NJIT has access to a smallKnovel – NJIT has access to a small
sample database, but AICHE studentsample database, but AICHE student
members have accessmembers have access

Advantages and Disadvantages ofAdvantages and Disadvantages of
the Wikipediathe Wikipedia
Advantages:Advantages:
 Good for obtainingGood for obtaining
backgroundbackground
knowledge on a topicknowledge on a topic
 Articles can beArticles can be
revised and editedrevised and edited
quickly. Informationquickly. Information
about recent eventsabout recent events
will appear therewill appear there
Disadvantages:Disadvantages:
 Does not undergo theDoes not undergo the
peer review processpeer review process
 Anyone can write orAnyone can write or
edit an articleedit an article
anonymouslyanonymously
 Suggestion: Do notSuggestion: Do not
cite it in yourcite it in your
bibliographybibliography

Is Wikipedia a Reliable Source ofIs Wikipedia a Reliable Source of
Physical Property Data?Physical Property Data?
 For Benzene the following propertiesFor 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 checkPlease find these values and then check
other sources (print or electronic) andother 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 iPhoneChemMobi – a free app for the iPhone
from Symyx Inc.from Symyx Inc.
 Chemspider – use your mobile browser toChemspider – 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
 List of chemistry related resources for theList of chemistry related resources for the
iPhone and/or iPadiPhone and/or iPad

Summary of This TutorialSummary of This Tutorial
 In the physical chemistry laboratory at NJIT youIn the physical chemistry laboratory at NJIT you
will do experiments to find physical properties ofwill do experiments to find physical properties of
chemical substances. These experiments werechemical substances. These experiments were
originally done years ago and reported in theoriginally done years ago and reported in the
literature. You must find these values andliterature. You must find these values and
compare them with the results of yourcompare them with the results of your
experiments. As you advance in your academicexperiments. As you advance in your academic
career and if you eventually work in an industrialcareer and if you eventually work in an industrial
laboratory you will likely need to find physicallaboratory you will likely need to find physical
property dataproperty data

Points to RememberPoints to Remember
 Original research including the firstOriginal research including the first
reporting of physical properties isreporting of physical properties is
published in journals and conferencepublished in journals and conference
proceedings and eventually will appear inproceedings and eventually will appear in
review articles, monographs, andreview articles, monographs, and
textbooks. This information may be foundtextbooks. This information may be found
in these sources, but much it is muchin these sources, but much it is much
easier to obtain them through print oreasier to obtain them through print or
electronic data compilations.electronic data compilations.

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

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

 You may have to search several sources to find theYou may have to search several sources to find the
desired property information. Very often a datadesired property information. Very often a data
compilation will have information on the property ofcompilation 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 forMaterial Safety Data Sheets are often a good source for
property data.property data.
 There are useful indexes to physical andThere 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 athas compiled a list of electronic sources at
http://researchguides.njit.edu/physical_propertieshttp://researchguides.njit.edu/physical_properties

Contact MeContact Me
Bruce SlutskyBruce Slutsky
Robert Van HoutenRobert Van Houten
LibraryLibrary
slutsky@adm.njit.eduslutsky@adm.njit.edu
973-642-4950973-642-4950

Math 225-spring-2012

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Math 225-spring-2012