Handbook for Estimating Physiochemical Properties of Organic Compounds by: Martin Reinhard, Axel Drefahl

Description

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.

Table of Contents

1 Overview of Property Estimation Methods 1
2 Computable Molecular Descriptors 26
3 Density and Molar Volume 39
4 Refractive Index and Molar Refraction 54
5 Surface Tension and Parachor 61
6 Dynamic and Kinematic Viscosity 67
7 Vapor Pressure 76
8 Enthalpy of Vaporization 85
9 Boiling Point 94
10 Melting Point 108
11 Aqueous Solubility 118
12 Air-Water Partition Coefficient 140
13 1-Octanol-Water Partition Coefficient 148
14 Soil-Water Partition Coefficient 171
App. A Smiles Notation: Brief Tutorial 178
App. B Density-Temperature Functions 183
App. C Viscosity-Temperature Functions 189
App. D AWPC-Temperature Functions 192
App. E Contribution Values to Log S of Group Parameters in Models of Klopman et al. 199
App. F K[subscript ow] Atom Contributions of Broto et al. 202
App. G Glossaries 216
Index 223





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