Journal
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Volume 51, Issue 12, Pages 4764-4767Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ie202646u
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In this article, we present a comprehensive quantitative structure-property relationship (QSPR) to estimate the Henry's law constant (H) of pure compounds in water at ambient conditions. This relationship is a multilinear equation containing eight chemical-structure-based parameters. The parameters were selected by the genetic algorithm multivariate linear regression (GA-MLR) Method using more than 3000 molecular descriptors. The squared correlation coefficient of the model (R-2) over 1954 pure compounds is equal to 0.983 (logarithmic-based data). Therefore, the model is comprehensive and accurate enough to be used to predict the Henry's law constants of various compounds in water.
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