Correlation of the solubilities of gases and vapors in methanol and ethanol with their molecular structures.
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.
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainsville 32611-7200, USA. katrizky@chem.ufl.edu
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Katritzky
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Tatham
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Maran