Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures

Alan R. Katritzky* and Douglas B. Tatham
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611-7200
Uko Maran
Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia
J. Chem. Inf. Comput. Sci., 2001, 41 (2), pp 358–363
DOI: 10.1021/ci000124v
Publication Date (Web): February 13, 2001
Copyright © 2001 American Chemical Society
*

 Corresponding author phone:  (352)392-0554; fax:  (352)392−9199; e-mail:  katritzky@chem.ufl.edu.

Abstract

Two four-parameter quantitative structure−property relations, with R2 = 0.95 and R2 = 0.97, respectively, gave good correlations for the solubilities of 87 gases and vapors in methanol and 61 in ethanol. All the descriptors used are derived solely from the structures of the molecules, making it possible to predict solubilities for unavailable or unknown compounds.

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History

  • Published In Issue March 26, 2001
  • Received August 25, 2000

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