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

Two four-parameter quantitative structure−property relations, with R 2 = 0.95 and R 2 = 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 po...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2001-03, Vol.41 (2), p.358-363
Main Authors: Katritzky, Alan R, Tatham, Douglas B, Maran, Uko
Format: Article
Language:English
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Summary:Two four-parameter quantitative structure−property relations, with R 2 = 0.95 and R 2 = 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.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci000124v