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Toolkit for Estimating Physiochemical Properties of Organic Compounds |
| Martin Reinhard (Stanford Univ., California); Axel Drefahl (Technical Univ., Bergakademie Freiberg, Sachsen, Germany) |
| Quick access to data and fast property estimation techniques for organic compounds. An invaluable time-saver for busy scientists and researchers, the Toolkit uses algorithms derived from more than 2,700 published sources to calculate these key properties of organic compounds quickly and easily: *Density and molar volume *Boiling point *Refractive index and molar refraction *Melting point *Surface tension and parachor *Water solubility *Viscosity *Air/water partition coefficient *Vapor pressure *Octanol/water partition coefficient *Enthalpy of vaporization *Soil/water partition coefficient.
These properties can be estimated using published methods and, in some cases, temperature-dependent functions. Complete bibliographic citations are included for each property estimation technique, and properties are simultaneously retrieved for approximately 24,000 organic compounds, most of them derived from the Registry of Physicochemical Data. | | |
