HOW TO FIND PHYSICAL AND THERMODYNAMIC PROPERTIES OF CHEMICAL SUBSTANCES Bruce Slutsky NJIT Library

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

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

The Importance of Physical and Thermodynamic Property Data  The engineering design of process equipment often requires knowledge of properties such as heat capacity, enthalpy, density, viscosity, and thermal conductivity.

The Importance of Physical and Thermodynamic Property Data  Physical property for chemicals especially little-studied substances may be very difficult to find.  Physical property for chemicals especially little-studied substances may be very difficult to find.

Flow of Scientific Information

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

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

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

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

Suggested Readings Problems in Physical Property Data Retrieval Donald T. Hawkins Journal of Chemical Information and Computer Sciences (3), 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): PDFs of these 2 papers will be available through Moodle

Some Print Data Compilations  CRC Handbook of Chemistry and Physics (Ready Ref QD65.C4)  NIST-JANAF Thermochemical Tables (Ref QD511.N )  International Critical Tables (Ref Q199.N32)  Thermodynamic Properties of Individual Substances (Ref QD504.T )

Some Printed Data Compilation  Thermochemical Data of Organic Compounds (Ref QD511.8.P )  Lange's Handbook (Ready Ref QD65.L )  Merck Index (Ready Ref RS51.M4 2001)  Perry's Chemical Engineer's Handbook (Circ Desk TP151.P )

Scifinder Scholar  Electronic Version of Chemical Abstracts (1907 to the present) Chemical Abstracts Chemical Abstracts  It contains many links to full-text articles  Searchable by chemical substance, reaction, research topic, author or affiliation  Some physical property data is available  It is now accessible from a web site.  The desktop version is still available

Scifinder Scholar to find Physical Property Data  You can search under compound name or Registry Number  Some physical property data will be listed  Some links to the original journal article with the data will be given

Chemical Abstract Service Registry Number  CAS registry numbers are unique numerical identifiers for chemical elements, compounds, polymers, biological sequences, mixtures and alloys  It is easier to search for a substance under the CAS registry number since a substance can have many names  CAS Registry numbers are used in data compilations

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

CRC Handbook of Chemistry and Physics  MOLECULAR WEIGHT  COLOR  CRYSTALLINE FORM  BOILING POINT  MELTING POINT  DENSITY  INDEX OF REFRACTION  ENTHALPY OF FORMATION  GIBBS FREE ENERGY  ENTROPY  HEAT CAPACITY  ENTHALPY OF FUSION  IONIZATION POTENTIAL  SOLUBILITY

Sources of Physical Property Data and Basic Information about Chemical Substances  jectguides/phys-prop.php jectguides/phys-prop.php jectguides/phys-prop.php  At the end of this lecture we will examine some of these sites to see how to find physical property data

Index to Physical, Chemical and Other Property Data - Arizona State University  Very often we need a physical property of a substance but don't where to look for it. This index provided by Arizona State University can be very helpful. There is a link to this from ides/phys-prop.php. index ides/phys-prop.php index ides/phys-prop.php  As an example, we need information on the dielectric constant for several substances. We obviously start by clicking on "D".

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

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

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

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

NIST Chemistry Webbook  Thermochemical data for over 7000 organic and small inorganic compounds:  Enthalpy of formation  Enthalpy of combustion  Heat capacity  Entropy  Phase transition enthalpies and temperatures  Vapor pressure  Reaction thermochemistry data for over 8000 reactions.  Enthalpy of reaction

NIST CHEMISTRY WEBBOOK  Free energy of reaction  IR spectra for over 16,000 compounds.  Mass spectra for over 15,000 compounds.  UV/Vis spectra for over 1600 compounds.  Electronic and vibrational spectra for over 4500 compounds.  Constants of diatomic molecules (spectroscopic data) for over 600 compounds.  Ion energetics data for over 16,000 compounds  Thermophysical property data for 74 fluids

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

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

Other Sources of Property Data  Sigma-Aldrich Catalog Sigma-Aldrich Catalog Sigma-Aldrich Catalog  Chemicalland21 Chemicalland21  Chemical Elements.com Chemical Elements.com Chemical Elements.com  Chemspider Chemspider  Knovel – NJIT has access to a small sample database, but AICHE student members have access Knovel

Advantages and Disadvantages of the Wikipedia Advantages:  Good for obtaining background knowledge on a topic  Articles can be revised and edited quickly. Information about recent events will appear there Disadvantages:  Does not undergo the peer review process  Anyone can write or edit an article anonymously  Suggestion: Do not cite it in your bibliography

Is Wikipedia a Reliable Source of Physical Property Data?  For Benzene the following properties were found in the Wikipedia:  Density  Melting Point  Boiling Point  Solubility in Water Please find these values and then check other sources (print or electronic) and see if the values match

Mobile Computing Apps  ChemMobi – a free app for the iPhone from Symyx Inc.  Chemspider – use your mobile browser to go to  Periodical Table of the Elements

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

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

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

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

Points to Remember  You may have to search several sources to find the desired property information. Very often a data compilation will have information on the property of interest, but not for the compound of interest to you.  Material Safety Data Sheets are often a good source for property data. Material Safety Data Sheets Material Safety Data Sheets  There are useful indexes to physical and thermochemical data from Arizona State University, University of Texas at Austin, and Vanderbilt University. Arizona State University of Texas at AustinVanderbilt UniversityArizona State University of Texas at AustinVanderbilt University  Bruce Slutsky, Technical Reference Librarian at NJIT, has compiled a list of electronic sources at s-prop.php s-prop.php s-prop.php

Contact Me Bruce Slutsky Robert Van Houten Library