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  Home > JCE Print > Journal of Chemical Education > Issues > 1999  > May  >
Information • Textbooks • Media • Resources
The Correlation of Physical Properties of Organic Molecules with Computed Molecular Surface Areas
Robert C. Mebane, Shannon A. Schanley, Thomas R. Rybolt, and Chrystal D. Bruce
Department of Chemistry, University of Tennessee at Chattanooga, Chattanooga, TN 37403
Cover
May 1999
Vol. 76 No. 5
p. 688
Abstract
Considerable interest has been shown in the calculation of molecular surface areas because molecular behavior is influenced by the outer surface of molecules. The objective of this paper is to show that a student's understanding of molecular properties can be enhanced with the study of molecular surface areas obtained from readily available molecular modeling software. We develop correlations using molecular surface areas (A), or solvent-accessible surface areas (S), for various organic compounds and a variety of physical properties that are sensitive to intermolecular forces of attraction. For n-alkanes, heat of vaporization (DHvap) and the ratio of critical temperature to the square root of critical pressure (Tc/Pc0.5) give linear relationships with A. A linear correlation is also observed between the logarithm of molal aqueous solubility (ln Sol) and the S of ketones and ethyl esters. Distinct curves are obtained when the boiling points of n-alkanes and alcohols are plotted versus their respective solvent-accessible surface areas. The alcohol curve tends to converge with the n-alkane curve with increasing surface area, demonstrating the increasing hydrocarbon contribution to the boiling point of alcohols.

See Letter re: this article.
More Information
*  Citation
 Mebane, Robert C.; Schanley, Shannon A.; Rybolt, Thomas R.; Bruce, Chrystal D. J. Chem. Educ. 1999 76 688.
*  Keywords
 Physical Chemistry; Computational Chemistry; Molecular Modeling / Dynamics; Molecular Properties / Structure
*  History
 Created:
Last Updated:		 June 11, 1999
June 23, 2005
Link to Letter added (April 2004).
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