Physical Property Prediction in Organic Chemistry : Proceedings of the Beilstein Workshop, 16–20th May, 1988, Schloss Korb, Italy

For more than 100 years the Beilstein Handbook has been publishing checked and evaluated data on organic compounds. It has become the major reference book for the chemical and physical properties of organic com­ pounds. The prediction of these physical properties was the subject of the Beilstein workshop. The ability to predict physical properties is for several reasons of great interest to the Beilstein Institute. It is of primary importance to be able to check the abstracted data for accuracy and to eliminate simple mistakes like typing errors. Presently all the work whether manuscript writing or evaluation of data is carried out manually. This is very time consuming, with the entry of Beilstein into electronic data gathering and publication, the opportunity for computerized consistency checking has become available. Contrary to belief, when one examines the Beilstein Handbook or Chemical Abstracts there is a dearth of chemical information. There are a great many compounds but few are well defined resulting in large gaps in the information available to the chemist. These information gaps could be filled by using algorithmic methods to estimate the properties of interest. An important question to answer is "What is the chemist's reaction to estimated data?" Will he accept it for use, within limits defined by the method, or will it be unacceptable and therefore detrimental for the data base. However if one could partly fill gaps in the data base the increase in the power of the search techniques would be marked. Front Matter....Pages I-X Chemical Information — Promotion of Innovation in Science and Technology....Pages 1-6 The Importance of Data Estimation for the Beilstein Information System....Pages 7-10 Data About Data....Pages 11-18 Questions and Issues About the Process of Estimating Properties of Chemicals....Pages 19-37 Numeric Features of the Beilstein Database on STN....Pages 39-64 The Thermodynamics Research Center Databases on Original Measurements and Evaluated Data....Pages 65-77 Computer-Aided Selection of Chemicals for Biological Testing: Estimation of Biological Activity....Pages 79-88 Physico-Chemical Property Data Bank of the Prague Institute of Chemical Technology....Pages 89-94 Molecular Orbital and Force-Field Calculations for Structure and Energy Predictions....Pages 95-102 Estimation of Thermodynamic Properties of Organic Compounds in the Gas, Liquid, and Solid Phases at 298.15 K....Pages 103-118 Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds....Pages 119-138 Statistical Thermodynamics: Current Perspectives and Limitations of Fluid Property Estimation....Pages 139-156 One and Multidimensional Numerical Interpolation Methods....Pages 157-169 A Fuzzy Approach to Predicting Chemical Data from Incomplete, Uncertain and Verbal Compound Features....Pages 171-189 Ranking and Clustering of Chemical Structure Databases....Pages 191-207 Prediction of Physicochemical Properties of Organic Compounds from Molecular Structure....Pages 209-233 Current Problems in Quantitative Structure Activity Relationships....Pages 235-247 Computation of Volumes and Surface Areas of Organic Compounds....Pages 249-254 Total System of Molecular Design....Pages 255-301 Physico-chemical Data Estimation for Environmental Chemicals....Pages 303-334 Application of Molecular Topology for the Estimation of Physical Data for Environmental Chemicals....Pages 335-348 Industrial Use of Group Contribution Methods for Estimation of Physical Properties....Pages 349-382 Experience with the Development of a Group-Contribution Equation of State for the Prediction of Physical Properties for Process Engineering Purposes....Pages 383-403 Prediction of Mixture Properties Using UNIFAC....Pages 405-419 Computer Analysis of Thermochemical Data of Organic Compounds....Pages 421-447 Prediction of Physicochemical Properties Using a Semi-Empirical Group Contribution Approach....Pages 449-468 Estimation of the Aqueous Solubility of Organic Compounds....Pages 469-480 Recommended g E -Model Parameters by Simultaneous Fitting of Different Excess Properties....Pages 481-497 The Arizona Database: An Aqueous Solubility Database for Nonelectrolytes....Pages 499-508 Correlation and Extrapolation in Chemical Engineering of Vapour Pressure Data Using Thermal Data....Pages 509-509 Establishing Consistent Thermodynamic Data on Vaporization Equilibria for Organic Compounds....Pages 511-521 Critical Compilation of Heat Capacities of Liquids....Pages 523-538 PETRA: Software Package for the Calculation of Electronic and Thermochemical Properties of Organic Molecules....Pages 539-543 Workshop Review and Epilogue....Pages 545-554 Back Matter....Pages 555-556