Questions and Issues About the Process of Estimating Properties of Chemicals

  • Stephen R. Heller
Conference paper


Questions and issues about property prediction are addressed and discussed. Issues such as reliability, evaluation of predicted values and how to handle different/multiple values predicted from different methodology, and how the data should be presented to the user community are critical to a project of the scale of the Beilstein database of chemicals. Lastly a proposal is presented as to how to initially address large-scale prediction of properties of chemicals.


Specific Weight Methyl Bromide Predictive Method Property Prediction Halogenated Hydrocarbon 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Dr. Pangloss in Chapter 1 of Candide, Voltaire (1759).Google Scholar
  2. 2.
    Y. Wolman, “Chemical Information — A Practical Guide to Utilization”, 2nd ed., J. Wiley & Sons, New York (1988).Google Scholar
  3. 3.
    D. Mendeleev, Ann., Suppl. VIII, 133–229 (1871).Google Scholar
  4. 4.
    A. L. Horvath, “Halogenated Hydrocarbons”, M. Dekker, New York (1982).Google Scholar
  5. 5.
    W. J. Lyman, W. F. Reehl, and D. Rosenblatt, “Handbook of Chemical Property Estimation Methods” McGraw-Hill, New York (1977). This book is, at present, out of print.Google Scholar
  6. 6.
    PC-GEMS (Personal Computer version of the Graphical Exposure Modeling Program) is available from Ms. Cathy Turner, US Environmental Protection Agency, TS-798, Washington, DC 20460 USA. The software will be provided free of charge so long as one sends a sufficient number of formatted 360K or 1.2 MB 51/4 inch floppy disks. The 1986 manual (Publication # SGC-TR-13-88-003) is also available at no charge.Google Scholar
  7. 7.
    The IBM PC version of CHEMEST is available for $585 from TDS (Technical Database Services) Inc., 10 Columbus Circle, New York, NY 10019 (Telex: 6714962).Google Scholar
  8. 8.
    D. Gustafson, Monsanto Chemical Co., St. Louis, MO 63198, private communication.Google Scholar
  9. 9.
    MedChem Project, Chemistry Department, Pomona College, Claremont, CA 91711.Google Scholar
  10. 10.
    P. J. Hansen and P. C. Jurs, Anal. Chem., 59, 2322–2327 (1987).CrossRefGoogle Scholar
  11. 11.
    R. C. Reid, J. M. Prausnitz, and T. K. Sherwood, “Properties of Liquids and Gases” 3rd ed., McGraw-Hill, New York (1977).Google Scholar
  12. 12.
    D. W. Bigwood, S. R. Heller, W. R. Wolf, A. Schubert, and J. M. Holden, Anal. Chim. Acta, 200, 411–419 (1987).CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1988

Authors and Affiliations

  • Stephen R. Heller
    • 1
  1. 1.ARS, BARC-WUSDABeltsvilleUSA

Personalised recommendations