Physical Properties Data

  • Sites focusing on specific properties:
    • ATHAS Data Bank of Thermal Properties
      (The Advanced Thermal Analysis Laboratory of the University of Tennessee and the Oak Ridge National Laboratory provide extensive tables of thermal properties for 200 linear polymers and small molecules. The tables can give values for temperatures from 0.1 to 1000° Kelvin. Experimental versus calculated values are clearly marked. Information is provided on both solids and polymer melts.
    • Dielectric Constant Reference Guide
      Although this resource from ASI Instruments covers only one property, it is included because of the great variety of substances covered, about 1,500. Where else can one readily find the dielectric constant for beeswax or barley flour? For materials with variable compositions such as polymers or minerals, a range of values is given. This is helpful in establishing the variation that might be expected in measuring a specific sample.
    • Pesticide Fact Sheets - New Active Ingredients
      This Web site contains extensive information on new pesticides registered with the U.S. EPA Office of Pesticide Programs. Since it covers only new active ingredients since fiscal year 1997, the file is small, only forty-two substances at this writing. However, as time goes on, it will grow in size and value. The fact sheets are listed by common name and can be over ten pages long. In addition to providing up to sixteen physical properties, the fact sheets provide use patterns, formulations, extensive toxicology information, and environmental fate.
  • ACD Interactive Lab
    Services include database searching by structure and substructure, systematic naming generation, and NMR and physiochemical prediction. I-Lab is fee-based, but has a free demo.
  • AdvancedFuel Properties Database
    This database that provides key data on about 33 advanced compression ignition fuels, such as biodiesel and synthetic diesel. Created by the U.S. Department of Energy (DOE) Office of Transportation Technology, included is information on various physical, chemical, operational, environmental, safety, and health properties. The source and standard test methods used are also given.
  • ARS Pesticide Properties Database
    Developed by the U.S. Department of Agriculture's Agricultural Research Service (ARS), this database is a compendium of chemical and physical properties of 334 widely used pesticides. Information included in the database focuses on sixteen of the most important properties that affect pesticide transport and degradation characteristics. Property values have been rechecked with the manufacturers for accuracy. Access is by pesticide name only.
  • Atomic Reference data for Electronic Structure Calculation
    Contains total energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory.
  • Bordwell pKa Table
    A tool to look up the pKa values of some popular reagents, developed by the University of Wisconsin, Madison.
  • BRENDA Comprehensive Enzyme Information System
    From Cologne University BioInformatics Center (CUBIC). Over 3,500 enzymes are covered. Data on enzyme function are extracted directly from the primary literature by scientists holding a degree in Biology or Chemistry.
  • ChemExper Chemical Directory
    The directory can be searched by registry number, molecular formula, chemical names, physical and chemical characteristics, and substructure. Links are provided to the supplier's Web site and to 16,000 MSDS, mostly from Acros. Only the basic properties are directly provided: density, m.p., b.p., and flash point. However, links to the full-text of the MSDS will usually provide some additional properties.
  • ChemBioFinder (Chemical Searching and Information Integration by Cambridge Soft Corporation)
    Search by chemical name, CAS number, molecular formula or weight. Database includes chemical structures, physical properties, and hyperlinks.
  • ChemSythesis
    This website contains substances with their synthesis references and physical properties such as melting point, boiling point and density. There are currently more than 40,000 compounds and more than 45,000 synthesis references in the database.
  • Chemical Kinetics Database on the Web
    The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions.
  • Chirbase (criral chromatorgraphy)
    Search a molecular database of 131,000 chiral separations by HPLC, SFC, and SMB. Large variety of topics from preclinical to production of chiral drugs accessible to a wide range of end-users from novices to experts.
  • Critical Properties of Gases
    This simple, but useful table from Flexware provides mole weight, critical pressure and critical. temperatures for about 700 gases. Inorganics and organics are both included.
  • Estimation Program Interface (EPI) Suite
    This Windows®-based suite of physical/chemical property and environmental fate estimation programs was developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC). EPI Suite™ uses a single input to run the following estimation programs: KOWWIN™, AOPWIN™, HENRYWIN™, MPBPWIN™, BIOWIN™, BioHCwin, KOCWIN™, WSKOWWIN™, WATERNT™, BCFBAF™, HYDROWIN™, KOAWIN and AEROWIN™, and the fate models WVOLWIN™, STPWIN™ and LEV3EPI™. ECOSAR™, which estimates ecotoxicity, is also included in EPI Suite™.
  • glycoSCIENCES.DE
    The databases provided by this site include bibliographic search, Mass Spectroscopy search, NMR, structure and PDB search.
  • Hazardous Chemical Database
    The University of Akron maintains a database that gives the set of physical properties commonly found on MSDS for about 4,000 compounds.
  • Hazardous Substances Data Bank
    The HSDB has comprehensive, peer-reviewed toxicology data for about 5,000 chemicals.
  • International Chemical Safety Cards
    These safety cards are two-page summaries of basic hazard information for 675 of the most common chemicals in international commerce. The physical property section provides the typical eight to ten properties found on most MSDS. The World Health Organization, Commission of the European Communities, International Labour Organization, and NIOSH jointly sponsor this program.
  • Joint Expert Speciation System (JESS)
    A thermodynamic and kinetic modelling of chemical speciation in complex aqueous environments. Databases include species, reactions, electrolytes and literature.
  • Matweb
    Included are polymers, metals, alloys, superalloys, ceramics, glass, fibers, composites, semiconductors and aerogels. Up to seventy-five properties are available for each material. Searching can be done by material type, trade name, specification number, manufacturer, up to three different property ranges, and alloy composition ranges.
  • MSDS Provider
    Free access (with registration) to manufacturer-direct material safety data sheets.
  • NIST Scientific and Technical Databases (Chemistry) (National Institute of Standards and Technology)
    Part of the U.S. Commerce Department's Technology Administration. Contains links to assorted NIST online reference databases in the chemical sciences. The following sites are of particular interest:
  • Organic Compounds Database
    Maintained at Colby College, this site features a database of 2,483 compounds compiled by Harry M. Bell of Virginia Tech. Though only a few common properties are provided, the search screen allows the selection of a wide variety of parameters including property values, element counts, and the presence or absence of certain broad structural entities such as amines or hydroxyl groups.
  • Organic Syntheses Website and Database
    Experimental methods for the synthesis of organic compounds in searchable electronic format. Accessible via graphical table of contents and structure and/or keyword searching.
  • PDSP Ki Database
    The database has 44,913 Ki values for searching, and is growing.
  • Physical Properties Database - PHYSPROP
    PHYSPROP contains chemical structures, names, and physical properties for over 25,250 chemicals. Some of the values are estimated rather than experimental.
  • Plastics Additives Database
    Search by additive family, supplier, trade name, or keywords. Free registration is required to display much of the information.
  • Plastics Technology Materials Database
    Search in three steps. Step 1 involves selecting preferred material characteristics -- materials using supplier name, generic family, general information, processing/physical characteristics, mechanical properties, thermal properties, electrical properties, optical properties, or features/characteristics.
  • PubChem
    From the National Institute of Health's National Library of Medicine. Includes three databases (PCSubstance, PCCompound, and PCBioAssay) and a structure search).
  • Solv-DB
    Sponsored by the National Center for Manufacturing Sciences (NCMS). Look up solvents by name, chemical abstracts number, Sax number, chemical formula, chemical category, property range, matching text, or synonym.
  • Vanderbilt University Finding Chemical and Physical Properties
    This is an extensive and easy-to-navigate Web directory arranged by over 100 physical properties. Free and subscription Web sources are included along with the print sources under each property. Unfortunately, there is no designation as to which Web links are available only to Vanderbilt patrons, and which are free.