QSPR molecular approach for estimating henry’s law constants of pure compounds in water at ambient conditions / Farhad Gharagheizi in Industrial & engineering chemistry research, Vol. 51 N° 12 (Mars 2012)  

QSPR molecular approach for estimating henry’s law constants of pure compounds in water at ambient conditions [texte imprimé] / Farhad Gharagheizi, Auteur ; Poorandokht Ilani-Kashkouli, Auteur ; Seyyed Alireza Mirkhani, Auteur . - 2012 . - pp. 4764–4767.
Chimie industrielle
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 12 (Mars 2012) . - pp. 4764–4767

Mots-clés :	Quantitative structure property relationship
Résumé :	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 (R2) 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.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie202646u