Toolkit for Estimating Physiochemical Properties of Organic Compounds

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 OrganicCompoundsDie Bewertung physikochemischer Eigenschaften ist von besonderer Bedeutung, da die Eigenschaften einer Verbindung maßgebend sind für die Anwendungsmöglichkeiten, die Herstellung, die Umweltbeziehungen und die potentiellen Gefahren für Arbeiter, Benutzer und Umwelt.
'The Toolkit For Estimating Physicochemical Properties of Organic Compounds' ist eine einzigartige Kombination von Buch und CD-ROM. Das BUCH beschreibt die theoretischen Aspekte der physikochemischen Eigenschaftsbestimmung und vermittelt die entsprechenden Methoden anhand zahlreicher Beispiele. Die CD-ROM läuft unter Windows und ist eine Datenbank mit Eigenschaftswerten tausender organischer Verbindungen und Berechnungsmethoden für unbekannte Verbindungen. Das Programm berechnet 12 physikochemische Eigenschaften auf der Basis von Algorithmen, wie sie in der aktuellen Literatur zu finden sind. Für jede Berechnungsmethode gibt es umfangreiche Literaturhinweise. (09/98)

Overview of Property Estimation Methods

Computable Molecular Descriptors

Density and Molar Volume

Refractive Index and Molar Refraction

Surface Tension and Parachor

Dynamic and Kinematic Viscosity

Vapor Pressure

Enthalpy of Vaporization

Boiling Point

Melting Point

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. 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.