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

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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