Math 225-fall-2014

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 thermodynamic and resources to find thermodynamic and physical property data from a wide variety physical property data from a wide variety of print and electronic sources.of print and electronic sources.

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, properties such as heat capacity, enthalpy, density, viscosity, and thermal enthalpy, 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 while data for common difficult to find while data for common substances is likely available from several substances 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 perform Scientists and engineers conceive ideas and perform

experiments in the laboratory. They want to make the experiments 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 chart The published information flows from the top of the chart to the bottom. Students needing information must start to the bottom. Students needing information must start their research at the bottom of the chart. Tertiary their research at the bottom of the chart. Tertiary literature such as handbooks,data compilations literature such as handbooks,data compilations encyclopedias, and textbooks must be consulted first. If encyclopedias, and textbooks must be consulted first. If the desired information is not found there, the researcher the desired information is not found there, the researcher must try to find information in reviews, journals and must try to find information in reviews, journals and conference proceedings. Such publications are indexed conference proceedings. Such publications are indexed in subject specific databases. in subject specific databases.

Flow of Scientific InformationFlow of Scientific Information

How Many Unique Substances How Many Unique Substances Are in the Literature?Are in the Literature?

As of May 29, 2014As of May 29, 2014 88,376,019 reported by Chemical Abstract 88,376,019 reported by Chemical Abstract

ServiceService Current number may be found at Current number may be found at

http://www.cas.orghttp://www.cas.org

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 more than 88 published information on more than 88 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)

ScifinderScifinder

Electronic Version of Electronic Version of Chemical Abstracts (1907 to the present) (1907 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, research topic, author or reaction, research topic, author or affiliation affiliation

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 to find Physical Property Scifinder to find Physical Property DataData

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 CAS Registry numbers are used extensively in data compilationsextensively in data compilations

Class Exercise Using Class Exercise Using ScifinderScifinder

Find the density of cyclohexanone at Find the density of cyclohexanone at 20 degrees C. Note that the densities 20 degrees C. Note that the densities at various temperatures are found at various temperatures are found therethere

KnovelKnovel

Knovel provides a searchable database of handbooks, data sets and reference sources in science, technology and engineering. Knovel has data search feature that allows the researcher to find materials that met specific parameters including physical, mechanical and thermal properties. Productivity tools include interactive charts, graphs, spreadsheets, and equation plotters. Helpers include an interactive periodical table, an Excel™ add-in, and a comprehensive unit converter

Selected Handbooks Within Selected Handbooks Within Knovel (over 400 total)Knovel (over 400 total)

Chemistry of the Elements (2nd Edition)

Distillation and Vapor Pressure Measurement in Petroleum Products

Electrochemical Data Handbook for Estimating

Physicochemical Properties of Organic Compounds

More Handbooks Within KnovelMore Handbooks Within Knovel

Handbook of Organic Solvent Properties

Hawley’s Condensed Chemical Dictionary

Heat Capacities - Liquids, Solutions and Vapours

Knovel Critical Tables Smithsonian Physical Tables

Searching in KnovelSearching in Knovel

Textual Information within handbooks in Textual Information within handbooks in the databasethe database

Properties of Chemical Substances found Properties of Chemical Substances found within the handbooks in the databasewithin the handbooks in the database

Class Exercise Using Class Exercise Using KnovelKnovel

Find the specific gravity of Acetic AcidFind the specific gravity of Acetic Acid

CLASS EXERCISE USING CLASS EXERCISE USING KNOVELKNOVEL

Find some basic information on carbon Find some basic information on carbon nanotubesnanotubes

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

Class Exercise Using the CRC Class Exercise Using the CRC Handbook of Chemistry and PhysicsHandbook of Chemistry and Physics

Find the density of cyclohexanone Find the density of cyclohexanone at 20 degrees C. Is the value the at 20 degrees C. Is the value the same as found in Scifinder?same as found in Scifinder?

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

Information about Chemical SubstancesInformation about Chemical Substances http://researchguides.njit.edu/physical_properties We will later examine some of these sites to see how to We will later examine some of these sites to see how to

find physical property datafind physical 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 substance Very often we need a physical property of a substance but don't where to look for it. This but don't where to look for it. This index provided by provided by Arizona State University can be very helpful. There is a Arizona State University can be very helpful. There is a link to this from link to this from http://researchguides.njit.edu/physical_properties. .

As an example, we need information on the dielectric As an example, we need information on the dielectric constant for several substances. We obviously start by constant for several substances. We obviously start by clicking on "D". We will retrieve a list of resources that clicking on "D". We will retrieve a list of resources that give dielectric constants.give dielectric constants.

ThermodexThermodex

Thermodex, 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. .

Class Exercise Using Class Exercise Using Thermodex

Find sources were you may find the Find sources were you may find the heat capacities of hydrocarbons. Once heat capacities of hydrocarbons. Once you have found answers from this you have found answers from this database, you must check the NJIT database, you must check the NJIT catalog to see if our library has these catalog to see if our library has these sourcessources

NIST Chemistry WebbookNIST Chemistry Webbook

NIST, National Institute of Standards and NIST, 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 NIST Chemistry WebBook life. The NIST Chemistry WebBook 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. thermodynamic data on bromoform. There are several search options for this There are several search options for this database. We will search on the name of database. We will search on the name of the substance. the substance.

ChemspiderChemspider

ChemSpider links together compound ChemSpider links together compound information across the web, providing free information across the web, providing free text and structure search access of text and structure search access of millions of chemical structures.millions of chemical structures.

It is owned by the Royal Society of It is owned by the Royal Society of Chemistry (UK) who states that it is the Chemistry (UK) who states that it is the richest source of structure-based richest source of structure-based informationinformation

Class Exercise Using Class Exercise Using ChemspiderChemspider

Find the CAS Registry Number Find the CAS Registry Number and density of ethylene glycoland density of ethylene glycol

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

Links to sources with MSDS may be found Links to sources with MSDS may be found at at 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 –many Sigma-Aldrich Catalog (note –many chemical companies have online catalogs chemical companies have online catalogs that provide physical property data)that provide physical property data)

Chemicalland21Chemicalland21 Chemical Elements.comChemical Elements.com ChemblinkChemblink

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

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

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

Youtube Video on using the Wikipedia as a source of Youtube Video on using the Wikipedia as a source of chemical informationchemical information

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.

ChemspiderChemspider Periodical Table of the ElementsPeriodical Table of the Elements List of chemistry related resources for the List of chemistry related resources for the

iPhone and/or iPadiPhone and/or iPad Chemistry on Mobile Devices – compiled Chemistry on Mobile Devices – compiled

by A. Twiss-Brooks of U of Chicagoby A. Twiss-Brooks of U of Chicago

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 88 million unique chemical There are over 88 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://researchguides.njit.edu/physical_propertieshttp://researchguides.njit.edu/physical_properties

Contact MeContact Me

Bruce SlutskyBruce Slutsky

Robert Van Houten Robert Van Houten LibraryLibrary

[email protected]@njit.edu

973-642-4950973-642-4950

Follow the Library onFollow the Library on

Twitter - NJITREFTwitter - NJITREF

Math 225-fall-2014

Science

Transcript of Math 225-fall-2014