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PHYSICAL PROPERTIES DATABASES

Physical Properties Databases


  • 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.
  • 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."
  • ChemFinder (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.
  • 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 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.
  • 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).
  • Sov-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.
  • The Physical Properties Database (PHYSPROP)
    PHYSPROP contains chemical structures, names and physical properties for over 25,250 chemicals. Physical properties are collected from a wide variety of sources, and include experimental, extrapolated, and estimated values for melting point, boiling point, water solubility, octanol-water partition coefficient, vapor pressure, pKa, Henry's law constant, and OH rate constant in the atmosphere.
  • 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.
  • Joint Expert Speciation System (JESS)
    A thermodynamic and kinetic modelling of chemical speciation  in complex aqueous environments. Databases include species, reactions, electrolytes and literature.
  • PDSP Ki Database
    The database has 44,913 Ki values for searching, and is growing.
  • Bordwell pKa Table
    A tool to look up the pKa values of some popular reagents, developed by the University of Wisconsin, Madison.
  • Chemical Kinetics Database on the Web
    The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions.
  • glycoSCIENCES.DE
    The databases provided by this site include bibliographic search, Mass Spectroscopy search, NMR, structure and PDB search.
  • 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