Toolkit for Estimating Physiochemical Properties of Organic Compounds [With *]

ISBN-13: 9780471172635 / Angielski / Twarda / 1999 / 224 str.

Martin Reinhard; Michael Reinhard; Axel Drefahl

Opis

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.

The Toolkit is flexible and easy-to-use, allowing the user to perform structure and database searches. It contains EndNote 3 Demo Version for searching and viewing an extensive bibliography comprising more than 2,700 references. Structures can be created in CS ChemDrawNet or imported via clipboard function from other chemical drafting programs using MDL MOLfile format, or imported from 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 CambridgeSoft Corporation. EndNote 3 is a registered trademark of Niles Software, Inc. Registry of Physicochemical Data is a trademark of Synexchem Consulting Services International, LLC.

Also available:
* Handbook for Estimating Physicochemical Properties of Organic Compounds


Toolkit for Estimating Physicochemical Properties of Organic Compounds

O autorze

MARTIN REINHARD is Professor in the Department of Civil and Environmental Engineering at Stanford University in Stanford, California. AXEL DREFAHL is affiliated with the Institute for Physical Chemistry at the Technical University/Bergakademie Freiberg in Freiberg, Germany.

Blurb

A Comprehensive Compendium Of Published Property Estimation Techniques For Organic Compounds.

For scientists and engineers seeking to estimate properties of compounds, this time–saving Handbook brings together in one compact volume a vast array of property estimation methods from more than 2,700 published sources for calculating these and many other properties of organic compounds:

• 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.

  The property estimation techniques detailed in the Handbook have been chosen for their broad applicability and practical value. The discussion of each estimating technique includes a clear exposition of the technique, including classes of compounds for which it is applicable and critical consideration of its strengths and weaknesses, as well as many worked–out examples demonstrating the technique.

  The Handbook can be used on its own or in tandem with the Toolkit for Estimating Physicochemical Properties of Organic Compounds, an easy–to–use, Windows(r)–based program that puts rapid estimation routines and flexible search capabilities at the user′s fingertips. The Toolkit CD features routines for estimating key properties of organic compounds and a database of property and other data for more than 24,000 organic compounds.