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This NIST product combines a database of properties and structures,
a data prediction engine, and structural drawing module in an
integrated system for finding and estimating chemical property
data. The database contains structural drawings, names and Chemical
Abstracts Registry Numbers for approximately 11,000 compounds plus
experimental enthalpies of formation and entropies for 5,000
compounds. In this update, the product has been combined with
Standard Reference Database 19A, NIST Positive Ion Energetics, and
therefore also contains a database of 22,000 measurements of
ionizations and appearance energies.
The structure drawing module is linked to a complete implementation
of Benson's Group Additivity estimation method for gas-phase heats
of formation, entropies, and heat capacities, so that properties
of molecules drawn on the screen are automatically estimated
without a need for the user to have any knowledge of such estimation
methods. Also included is a structure-based method for estimating
vapor pressures and boiling points.
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