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Physical Property Prediction in Organic Chemistry

Proceedings of the Beilstein Workshop, 16–20th May, 1988, Schloss Korb, Italy

  • Clemens Jochum
  • Martin G. Hicks
  • Josef Sunkel

Table of contents

  1. Front Matter
    Pages I-X
  2. László Domokos
    Pages 11-18
  3. Pavel Chuchvalec, Kvetoslav Ruzicka, Stanislav Labik, Vlastimil Ruzicka Jr.
    Pages 89-94
  4. P. C. Jurs, M. N. Hasan, P. J. Hansen, R. H. Rohrbaugh
    Pages 209-233
  5. Shin-ichi Sasaki, Yoshimasa Takahashi, Kimito Funatsu
    Pages 255-301
  6. R. Brüggemann, B. Münzer
    Pages 303-334
  7. T. W. Copeman, P. M. Mathias, H. C. Klotz
    Pages 349-382
  8. Jürgen Gmehling
    Pages 405-419
  9. S. R. A. Cove, J. B. Pedley
    Pages 421-447
  10. Jürgen R. Rarey-Nies, Dieter Tiltmann, Jürgen Gmehling
    Pages 481-497
  11. R.-M. Dannenfelser, S. H. Yalkowsky
    Pages 499-508
  12. Vladimir Majer, Kvetoslav Ruzicka, Vlastimil Ruzicka Jr., Milan Zabransky
    Pages 511-521
  13. Milan Zabransky, Vlastimil Ruzicka Jr., Vladimir Majer, Eugene S. Domalski
    Pages 523-538
  14. Martin G. Hicks
    Pages 545-554
  15. Back Matter
    Pages 555-556

About these proceedings

Introduction

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.

Keywords

algorithms base chemical structure chemistry electrolyte information organic chemistry structure thermodynamics

Editors and affiliations

  • Clemens Jochum
    • 1
  • Martin G. Hicks
    • 1
  • Josef Sunkel
    • 1
  1. 1.Beilstein InstitutFrankfurt/M. 90Federal Republic of Germany

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-74140-1
  • Copyright Information Springer-Verlag Berlin Heidelberg 1988
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-642-74142-5
  • Online ISBN 978-3-642-74140-1
  • Buy this book on publisher's site