QSPR Molecular Approach for Estimating Henry’s Law Constants of Pure Compounds in Water at Ambient Conditions
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...
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Veröffentlicht in: | Industrial & engineering chemistry research 2012-03, Vol.51 (12), p.4764-4767 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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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ISSN: | 0888-5885 1520-5045 |
DOI: | 10.1021/ie202646u |