Physical Property Prediction in Organic Chemistry

1. Front Matter

   Pages I-X

   PDF

2. Chemical Information — Promotion of Innovation in Science and Technology

   • Jan Michael Czermak

   Pages 1-6

3. The Importance of Data Estimation for the Beilstein Information System

   • Clemens Jochum

   Pages 7-10

4. Data About Data

   • László Domokos

   Pages 11-18

5. Questions and Issues About the Process of Estimating Properties of Chemicals

   • Stephen R. Heller

   Pages 19-37

6. Numeric Features of the Beilstein Database on STN

   • Andreas Barth

   Pages 39-64

7. The Thermodynamics Research Center Databases on Original Measurements and Evaluated Data

   • Kenneth N. Marsh, Randolph C. Wilhoit

   Pages 65-77

8. Computer-Aided Selection of Chemicals for Biological Testing: Estimation of Biological Activity

   • G. W. A. Milne, L. Hodes

   Pages 79-88

9. Physico-Chemical Property Data Bank of the Prague Institute of Chemical Technology

   • Pavel Chuchvalec, Kvetoslav Ruzicka, Stanislav Labik, Vlastimil Ruzicka Jr.

   Pages 89-94

10. Molecular Orbital and Force-Field Calculations for Structure and Energy Predictions

    • Timothy Clark

    Pages 95-102

11. Estimation of Thermodynamic Properties of Organic Compounds in the Gas, Liquid, and Solid Phases at 298.15 K

    • Eugene S. Domalski, Elizabeth D. Hearing

    Pages 103-118

12. Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds

    • Johann Gasteiger

    Pages 119-138

13. Statistical Thermodynamics: Current Perspectives and Limitations of Fluid Property Estimation

    • K. Lucas

    Pages 139-156

14. One and Multidimensional Numerical Interpolation Methods

    • Peter Jochum

    Pages 157-169

15. A Fuzzy Approach to Predicting Chemical Data from Incomplete, Uncertain and Verbal Compound Features

    • Matthias Otto, Hans Bandemer

    Pages 171-189

16. Ranking and Clustering of Chemical Structure Databases

    • Peter Willett

    Pages 191-207

17. Prediction of Physicochemical Properties of Organic Compounds from Molecular Structure

    • P. C. Jurs, M. N. Hasan, P. J. Hansen, R. H. Rohrbaugh

    Pages 209-233

18. Current Problems in Quantitative Structure Activity Relationships

    • Hugo Kubinyi

    Pages 235-247

19. Computation of Volumes and Surface Areas of Organic Compounds

    • Mario Marsili

    Pages 249-254

20. Total System of Molecular Design

    • Shin-ichi Sasaki, Yoshimasa Takahashi, Kimito Funatsu

    Pages 255-301

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.

• algorithms
• base
• chemical structure
• chemistry
• electrolyte
• information
• organic chemistry
• structure
• thermodynamics

• Beilstein Institut, Frankfurt/M. 90, Federal Republic of Germany

  Clemens Jochum, Martin G. Hicks, Josef Sunkel

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