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Finding Physical Properties of Chemical Substances

Resources for Finding Physical Properties of Chemical Substances
Contents of this Guide

Electronic Databases Containing Physical/Chemical Properties

  • Aldrich/Sigma/Fluka Combined Catalog

    The Aldrich/Sigma/Fluka Combined Catalog (http://hdl.library.upenn.edu/1017/8832) contains physical properties and links to materials safety data sheets and NMR, IR, and Raman spectra for all compounds sold by any of the three companies. Print copies of the Aldrich Catalog are kept behind the circulation desk at the Chemistry Library. You may need to register (completely free) with Aldrich before they will display MSDS information. Not all substances will have all properties associated with them.

    Properties Covered

    • Melting and Boiling Points
    • Density
    • Vapor Pressure and Density
    • Upper and Lower Explosion Limits
    • Auto Ignition Temperature

  • Beilstein Handbook of Organic Chemistry via Reaxys

    Available through the Reaxys interface, Beilstein includes almost nine million organic compounds, and contains a substantial number of properties of many of them. Note that not all properties are available for all compounds. In many cases, the constants or property values are actually displayed in the database, although all come equipped with literature references.

    Categories of Properties Covered

    • Structure and Energy Parameters
    • Physical State
    • Transport Phenomena
    • Thermochemical Data
    • Optical Properties
    • Spectroscopic Information
    • Magnetic Properties
    • Electrical Properties
    • Electrochemical Behaviour
    • Solution Behavior
    • Liquid/Vapour, Liquid/Liquid, and Liquid/Solid Systems
    • Mechanical & Physical Properties
    • Energy Data
    • Boundary Surface Phenomena
    • Adsorption
    • Association

  • ChemExper Chemical Dictionary

    Like the Aldrich Catalog, the ChemExper Chemical Dictionary (http://www.chemexper.com) is a commercial availability source that contains basic properties and spectra, as well as materials safety data sheets. From their help page, you can read their mission. The goal of this project is to create a common and freely accessible database of chemicals over the internet. This database contains chemicals with their physical characteristics. Everybody can submit chemical information using Expereact Web and retrieve information with a Web browser. ChemExper contains over 40,000 chemical structures, 16,000 MSDS and more than 100,000 products. It is searchable by molecular formula, IUPAC or common names, CAS number, catalogue number, substructure, and physical characteristics. Data is supplied by users, so, exercise caution when using.

    Properties Covered

    • Melting and Boiling Points
    • Density
    • Sublimation
    • Decomposition

  • ChemFinder.com

    ChemBioFinder.com (http://www.chemfinder.com) has a few basic properties (mostly phase change) for a fairly large body of compounds. Not all substances have all properties associtated with them; however, the true glory of ChemFinder is that it links into many other sources, some of which are mentioned on this guide, to provide additional information, including health and safety, physical properties, spectra, and commercial availability.

    Properties Covered

    • Melting and Boiling Points
    • Density
    • Refractive Index
    • Vapor Density and Pressure
    • Evaporation Rate
    • Flash Point
    • Water Solubility

  • Gmelin Handbook of Inorganic Chemistry via Reaxys

    Available through the Reaxys interface, Gmelin covers about 2.2 million inorganic and organometallic compounds. It lists approximately eight hundred physical properties, in addition to giving preparation, purification, and reaction data. Not all properties are available for all compounds.

    Categories of Properties Covered

    • Molecular Properties
    • Information on Phase Transitions
    • Information on Condensed Phase
    • Mechanical Properties
    • Thermal Properties
    • Transport Phenomena
    • Thermodynamic Data
    • Electric Properties
    • Magnetic Properties
    • Optical Properties
    • Spectroscopic Information

  • Knovel Science and Engineering Books Online

    The following books are part of the Knovel electronic reference collection (http://hdl.library.upenn.edu/1017/6967) and deal with the properties of compounds. You can browse them individually, or you can search through the entire database for the property and the compound that you want.

    Books Included in Knovel

    • Atlas of Protein Spectra in the Ultraviolet and Visible Regions
    • Atlas of Protein Spectra in the Ultraviolet and Visible Regions, Volume 2
    • Chemical Properties Handbook
    • Chemical Tradename Dictionary
    • Dictionary of Substances and Their Effects (DOSE, 2nd Electronic Edition)
    • Handbook of Inorganic Chemicals
    • Handbook of Organic Solvent Properties
    • Handbook of Polymer Solution Thermodynamics
    • Handbook of Solvents
    • Handbook of Ultraviolet and Visible Absorption Spectra of Organic Compounds
    • Hawley's Condensed Chemical Dictionary (14th Edition)
    • HNMR Spectra of Physiologically Active Compounds
    • Industrial Solvents Handbook (5th Edition)
    • International Critical Tables of Numerical Data, Physics, Chemistry and Technology (1st Electronic Edition)
    • Knovel Critical Tables
    • Knovel Solvents - A Properties Database
    • Lange's Handbook of Chemistry (15th Edition)
    • Mass Spectra of Physiologically Active Compounds
    • NALCO Water Handbook (2nd Edition)
    • Polymer Properties
    • Purification of Laboratory Chemicals (4th Edition or 5th Edition)
    • Smithsonian Physical Tables (9th Revised Edition)
    • Thermodynamic Properties of Cryogenic Fluids
    • Yaws' Handbook of Thermodynamic and Physical Properties of Chemical Compounds

  • The Merck Index

    Properties Covered

    • Melting and Boiling Points
    • Density
    • Inflammation temperature
    • Refractive index
    • Molecular formula and weight
    • pKa
    • Optical rotation
    • Flash point
    • Absorption maximum
    • Donor strength
    • Log P
    • Toxicity

  • The NIST Data Gateway

    The NIST Data Gateway(http://srdata.nist.gov/gateway/) serves as a gateway to many fine databases from the National Institute of Standards and Technology. To browse the databases available, simply click on the link in the left column of the screen. A few selected databases are highlighted here.

    • The NIST Chemistry Web Book

      The NIST Chemistry Web Book (http://hdl.library.upenn.edu/1017/8697) contains physical and thermodynamic properties and some spectra for about 40,000 compounds, mostly small organics and inorganics. Spectra included are IR, MS, and UV. Not all compounds' records include all possible properties. In addition, the NIST Web Book links into many of the other NIST databases, including the NIST Chemical Kinetics Database, a database of thermophysical properties of fluids, and a database of constants for diatomic molecules.

      Properties Covered

      • Gas Phase Thermochemistry Data
      • Phase Change Data
      • Reaction Thermochemistry Data
      • Gas Phase Ion Energetics Data
      • Ion Clustering Data
      • Vibrational and Electronic Energy Levels
      • Spectroscopic Information
      • Gas Chromatography

    • The NIST Elemental Data Index

      The NIST Elemental Data Index (http://www.physics.nist.gov/PhysRefData/Elements/cover.html) consists of an interactive periodic table of the elements. Clicking on an element brings up its ground state configuration and ionization energy, as well as links to many other properties and energy diagrams.

    • IUPAC-NIST Solubility Database

      The IUPAC-NIST Solubility Database (http://srdata.nist.gov/solubility/) includes solubilities and liquid-liquid equilibria of binary, ternary and quaternary systems are presented. Allows you to search for two substances to determine the solubility of one in the other.

  • Properties of Popular NMR Solvents

    Properties of Popular NMR Solvents (http://hdl.library.upenn.edu/1017/8819) gives physical properties and NMR spectra of some of the most commonly-used NMR solvents.

    Properties Covered

    • Melting and Boiling Points
    • Density
    • Inflammation temperature
    • Refraction index
    • Dynamic viscosity
    • Magnetic suszeptibility
    • Dielectrical constant
    • Dipole momentum
    • Polarity
    • Donor strength
    • Chemical shift
    • Coupling constants

  • SolvDB

    SolvDB (http://solvdb.ncms.org/), created by the National Center for Manufacturing Sciences, gives physical properties for a number of solvents. Included in the records are manufacturers of which the center is aware.

    Properties Covered

    • Freezing and Boiling Points
    • Specific Gravity
    • Viscosity
    • Vapor Pressure
    • Henry's Law Constant
    • Heat Capacity

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Electronic Resources Containing Spectra or References to Spectra

  • Aldrich/Sigma/Fluka Combined Catalog

    The Aldrich/Sigma/Fluka Combined Catalog (http://hdl.library.upenn.edu/1017/8832) contains links to pdf images of NMR, IR, and Raman spectra, when available, for all compounds sold by any of the three companies. Proton NMR spectra include integrations. Print copies of the Aldrich Library of NMR or IR spectra are available in the Chemistry Library Reading Room. Not all substances in the catalog will have all kinds of spectra.

    Spectra Included

    • 1H NMR
    • 13C NMR
    • FTIR
    • Raman

  • Beilstein Handbook of Organic Chemistry

    Beilstein (http://hdl.library.upenn.edu/1017/6841), covering more than 8.8 million organic compounds, gives references but no graphical spectra for many of them. Many different spectroscopic methods are represented. Literature references may include spectral diagrams (this is noted in the Beilstein record) but frequently contain only spectral lines, peaks, and maxima.

    Spectra Included

    • NMR
    • ESR
    • NQR
    • Rotational
    • IR
    • Raman
    • UV/VIS
    • Luminescence
    • Fluorescence
    • Phosphorescence
    • MS

  • Gmelin Handbook of Inorganic Chemistry

    Gmelin (http://hdl.library.upenn.edu/1017/6924) covers more than two million inorganic and organometallic compounds. Like Beilstein, it gives references but no graphical spectra for many of them. Many different spectroscopic methods are represented. Literature references may include spectral diagrams (this is noted in the Beilstein record) but frequently contain only spectral lines, peaks, and maxima.

    Spectra Included

    • NMR
    • ESR
    • NQR
    • Rotational
    • IR
    • Raman
    • UV/VIS
    • Luminescence
    • Fluorescence
    • Phosphorescence
    • MS
    • Moessbauer
    • UV Photoelectron
    • X-Ray Photoelectron
    • X-Ray
    • Auger
    • Electron Energy Loss

  • The NIST Chemistry Web Book

    The NIST Chemistry Web Book (http://hdl.library.upenn.edu/1017/8697) includes 40,000 compounds, mostly small organics and inorganics. Not all compounds' records include all possible spectra, and some have no spectra associated with them.

    Spectra Included

    • FTIR
    • MS
    • UV/VIS

  • SDBS Integrated Database of Spectra of Organic Compounds

    SDBS (http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi) is a database of more than 30,000 organic compounds and their spectral diagrams. Includes several major spectroscopic techniques and gives spectral diagrams of all spectra, as well as locations of all major peaks or absorbances. Not all substances have all types of spectrum associated with them.

    Spectra Included

    • FTIR
    • MS
    • ESR
    • Raman
    • 1H and 13C NMR

  • Spectroscopic Tools at the University of Pottsdam

    This page contains calculators for various spectroscopic shifts and absorbances. Simply type in the value of the ppm, mass, or wavelength in your spectrum, and it will return a list of functional groups that fit that value. In addition, the small print at the bottom of the window lists the shifts of popular solvents.

    Types of Spectral Properties Included

    • FTIR
    • MS
    • 1H NMR

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Other Library Indices to Print/Electronic Physical Property Sources

  • Thermodex

    Thermodex (http://thermodex.lib.utexas.edu/) was created at the University of Texas, Austin. This invaluable resource allows you to search by property and compound/compound type to locate appropriate print reference materials for finding thermophysical properties. Although call numbers listed are the UT numbers, a quick, title search of Franklin will indicate whether or not Penn holds the volume and, if we do, which library has it. This is probably the best method that exists of identifying a print work, although many of the following indices are also good. Its main emphasis is on print resources, although it does cover key electronic resources, as well.

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

    The large, central section of the page (http://www.asu.edu/lib/noble/chem/property.htm) presents a list of standard references for physical and chemical properties. The right section has a list of properties. Clicking on one will bring up a list of sources that include this property. Records in the list include the title and the call number at AZ State. It is fairly navigable, but not as flexible as the Thermodex.

  • Indiana University CHEMINFO SIRCh Physical Properties

    This is a list (http://cheminfo.informatics.indiana.edu/cicc/cis/index.php/Link_to_Internet_Sources_for_Physical_Property_Information), roughly divided by subject category, of various free and fee sources of physical properties. Some of the links are circuitous and take you to a vendor's sale page, but others (like the links to the two preceding resources) link you directly to the resource itself.

  • SUNY Buffalo's Materials Properties Locator Database

    This easily-searchable resource (http://libweb.lib.buffalo.edu/sel/searchSelMaterials.html) allows you to input your desired property and the class of material for which you wish to find the property and returns a list of print resources that have been extensively indexed for their properties. The nicest thing about it is that you have the opportunity to search the controlled vocabulary of both the property and compound fields and retrieve all references that contain your selected term.

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Print Sources of Physical Properties' Information at the Penn Library

  • Aldrich Library of 13C NMR and 1H NMR Spectra
    Chemistry Library Reading Room QD96.F68 P67 1993

  • Aldrich Library of FT-IR Spectra
    Chemistry Library Reading Room QC457 .P87 1997

  • CRC Atlas of Spectral Data and Physical Constants for Organic Compounds
    Chemistry Library Reading Room QD291 .C18

  • CRC Handbook of Chemistry and Physics
    Most recent edition (older editions in parentheses)
    Biomedical Library Reserve QD65 .M315
    Chemistry Library Circulation Desk QD65 .M315
    Dental Library Reference QD65 .M315
    Math/Physics/Astronomy Library Reference QD65 .M315
    Storage (older editions) QD65 .M315
    Van Pelt Library (older editions) QD65 .M315
    Veterinary Library (older editions) QD65 .M315

  • Critical Data of Pure Substances
    Chemistry Reference QD65 .S56 1986

  • Dictionary of Analytical Reagents
    Chemistry Library Reading Room QD77 .D498 1993

  • Dictionary of Antibiotics and Related Compounds
    Chemistry Library Reading Room RS431.A6 D53 1988

  • Dictionary of Chemical Solubilities
    Chemistry Reference QD66 .C73 1921

  • Dictionary of Inorganic Compounds
    Chemistry Library Reading Room QD148 .D53 1992

  • Dictionary of Organic Compounds
    Chemistry Library Reading Room QD246 .D5 1996
    Biomedical Library Reference Oversize QD246 .D5 1982

  • Dictionary of Organometallic Compounds
    Chemistry Library Reading Room QD411 .D53 1995

  • Dictionary of Organophosphorus Compounds
    Chemistry Library Reading Room QD412.P1 E36 1988

  • Dictionary of Natural Products
    Chemistry Library Reading Room QD415.A25 D53 1994

  • Dictionary of Steroids
    Chemistry Library Reading Room QP752.S7 D53 1991

  • Dictionary of Terpenoids
    Chemistry Library Reading Room QD416 .C75 1991

  • Dissociation Constants of Organic Acids in Aqueous Solution
    Chemistry Reference QD561 .I57

  • Handbook of Physical Properties of Liquids and Gases: Pure Substances and Mixtures
    (Request from LIBRA)

  • Handbook of Physical Properties of Organic Compounds
    Chemistry Library Reading Room QD257.7 .H374 1997

  • Handbook of Reactive Chemical Hazards
    Chemistry Reference T55.3.H3 B73 1999

  • Hazardous Materials Handbook
    Chemistry Reference T55.3.H3 P64 1996

  • Heat Capacity of Liquids
    Chemistry Reference QD511.8 .H42 1996

  • International Critical Tables
    Chemistry Reference Q199 .N32
    MPA Reference Q199 .N32
    Biomedical Reference Oversize Q199 .N32
    Van Pelt Library Q199 .N32

  • IUPAC Solubility Data Series
    Assorted volumes in Chemistry Reference and Storage; search Franklin by title: "Solubility Data Series"

  • Physico-Chemical Constants of Pure Organic Compounds
    Chemistry Reference QD291 .T55

  • Merck Index
    Biomedical Library (10th-12th editions) RS356 .M524m
    Biomedical Library Reference (13th edition) RS356 .M524m
    Chemistry Library Reading Room (12th edition and previous) RS356 .M4 1996
    Dental Library (12th editions) RS356 .M4 1996
    New Bolton Library (13th edition) RS356 .M4 2001
    Veterinary Library Reference (13th edition) RS356 .M4 2001
    Van Pelt Library (older editions) RS356 .M524

  • Names, Synonyms, and Structures of Organic Compounds
    Chemistry Library Reading Room QD291 .N36 1995

  • NIST-JANAF Thermochemical Tables, 4th ed.
    Chemistry Library Reading Room QD511 .N57 1998
    LIBRA QD511 .N57 1998

  • Sadtler Handbook of Proton NMR Spectra
    Chemistry Library Reading Room

  • Sax's Dangerous Properties of Industrial Materials
    Chemistry Reference T55.3 .H3 S3 1992
    Biomedical Reference T55.3 .H3 S3 1992
    LIBRA T55.3 .H3 S3 1992

  • Solubilities of Inorganic and Metal Organic Compounds
    Chemistry Reference QD66 .S4

  • Stability Constants of Metal-Ion Complexes
    Chemistry Reference QD501 .S584

  • Tables of Experimental Dipole Moments
    &nbsp &nbsp Chemistry Reference QD571 .M27 1963

  • Thermochemical Data of Pure Substances
    Chemistry Reference QD511.8 .B369 1989
    LIBRA QD511.8 .B369 1995

  • UV-VIS Atlas of Organic Compounds
    Chemistry Reference QC462.85 .P47 1992

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