Toolkit for Estimating Physiochemical Properties of Organic Compounds

The estimation of the physicochemical properties (density, boiling point, melting point) of a compound is a vital tool in determining its applications, manufacturing, relations with the environment, and potential hazards to workers, users, and the environment.

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Quick access to data and fast property estimation techniques fororganic compounds.

An invaluable time-saver for busy scientists and researchers, theToolkit uses algorithms derived from more than 2,700 publishedsources to calculate these key properties of organic compoundsquickly 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, insome cases, temperature-dependent functions. Complete bibliographiccitations are included for each property estimation technique, andproperties are simultaneously retrieved for approximately 24,000organic compounds, most of them derived from the Registry ofPhysicochemical Data.

The Toolkit is flexible and easy-to-use, allowing the user toperform structure and database searches. It contains EndNote 3 DemoVersion for searching and viewing an extensive bibliographycomprising more than 2,700 references. Structures can be created inCS ChemDrawNet or imported via clipboard function from otherchemical drafting programs using MDL MOLfile format, or importedfrom disk as MDL MOLfiles.

Minimum system requirements.

IBM-compatible PC 486
* Win95(r) or higher
* CD-ROM drive and 8MB RAM
* 18MB free hard disk space for minimum installation.

CS ChemDrawNet is a registered trademark of CambridgeSoftCorporation. EndNote 3 is a registered trademark of Niles Software,Inc. Registry of Physicochemical Data is a trademark of SynexchemConsulting Services International, LLC.

Also available:
* Handbook for Estimating Physicochemical Properties of OrganicCompounds

Toolkit for Estimating Physicochemical Properties of OrganicCompounds