Physical Property Prediction in Organic Chemistry

Table of Contents

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   Book Overview
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   Chapter 1 Chemical Information — Promotion of Innovation in Science and Technology
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   Chapter 2 The Importance of Data Estimation for the Beilstein Information System
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   Chapter 3 Data About Data
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   Chapter 4 Questions and Issues About the Process of Estimating Properties of Chemicals
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   Chapter 5 Numeric Features of the Beilstein Database on STN
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   Chapter 6 The Thermodynamics Research Center Databases on Original Measurements and Evaluated Data
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   Chapter 7 Computer-Aided Selection of Chemicals for Biological Testing: Estimation of Biological Activity
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   Chapter 8 Physico-Chemical Property Data Bank of the Prague Institute of Chemical Technology
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    Chapter 9 Molecular Orbital and Force-Field Calculations for Structure and Energy Predictions
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    Chapter 10 Estimation of Thermodynamic Properties of Organic Compounds in the Gas, Liquid, and Solid Phases at 298.15 K
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    Chapter 11 Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds
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    Chapter 12 Statistical Thermodynamics: Current Perspectives and Limitations of Fluid Property Estimation
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    Chapter 13 One and Multidimensional Numerical Interpolation Methods
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    Chapter 14 A Fuzzy Approach to Predicting Chemical Data from Incomplete, Uncertain and Verbal Compound Features
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    Chapter 15 Ranking and Clustering of Chemical Structure Databases
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    Chapter 16 Prediction of Physicochemical Properties of Organic Compounds from Molecular Structure
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    Chapter 17 Current Problems in Quantitative Structure Activity Relationships
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    Chapter 18 Computation of Volumes and Surface Areas of Organic Compounds
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    Chapter 19 Total System of Molecular Design
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    Chapter 20 Physico-chemical Data Estimation for Environmental Chemicals
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    Chapter 21 Application of Molecular Topology for the Estimation of Physical Data for Environmental Chemicals
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    Chapter 22 Industrial Use of Group Contribution Methods for Estimation of Physical Properties
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    Chapter 23 Experience with the Development of a Group-Contribution Equation of State for the Prediction of Physical Properties for Process Engineering Purposes
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    Chapter 24 Prediction of Mixture Properties Using UNIFAC
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    Chapter 25 Computer Analysis of Thermochemical Data of Organic Compounds
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    Chapter 26 Prediction of Physicochemical Properties Using a Semi-Empirical Group Contribution Approach
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    Chapter 27 Estimation of the Aqueous Solubility of Organic Compounds
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    Chapter 28 Recommended g E -Model Parameters by Simultaneous Fitting of Different Excess Properties
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    Chapter 29 The Arizona Database: An Aqueous Solubility Database for Nonelectrolytes
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    Chapter 30 Correlation and Extrapolation in Chemical Engineering of Vapour Pressure Data Using Thermal Data
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    Chapter 31 Establishing Consistent Thermodynamic Data on Vaporization Equilibria for Organic Compounds
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    Chapter 32 Critical Compilation of Heat Capacities of Liquids
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    Chapter 33 PETRA: Software Package for the Calculation of Electronic and Thermochemical Properties of Organic Molecules
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    Chapter 34 Workshop Review and Epilogue