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

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.

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