| Titre : | QSPR molecular approach for estimating henry’s law constants of pure compounds in water at ambient conditions (2012) |
| Auteurs : | Farhad Gharagheizi, Auteur ; Poorandokht Ilani-Kashkouli, Auteur ; Seyyed Alireza Mirkhani, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 51 N° 12, Mars 2012) |
| Article en page(s) : | pp. 4764–4767 |
| Note générale : | Chimie industrielle |
| Langues : | Anglais |
| Tags : | 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 |
