QSPR molecular approach for estimating Henry's law constants of pure compounds in water at ambient conditions

Farhad Gharagheizi (1) , Poorandokht Ilani-Kashkouli (2) , Seyyed Alireza Mirkhani (1) , Nasrin Farahani (3) , Amir H. Mohammadi (4)

1 Department of Chemical Engineering
2 Department of chemical engineering
3 Department of chemistry
4 CEP/Fontainebleau

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.

Mots clés: Ambient conditions; Henry's Law constant; Molecular approach; Molecular descriptors; Multivariate linear regressions; Pure compounds; Quantitative structure property relationships; Squared correlation coefficients

Domaines: Sciences de l'ingénieur [physics]; Génie des procédés

Farhad Gharagheizi, Poorandokht Ilani-Kashkouli, Seyyed Alireza Mirkhani, Nasrin Farahani, Amir H. Mohammadi. QSPR molecular approach for estimating Henry's law constants of pure compounds in water at ambient conditions. Industrial and engineering chemistry research, 2012, 51 (12), pp.4764-4767. ⟨10.1021/ie202646u⟩. ⟨hal-00796518⟩