 |
 |
Article dans une revue
QSPR molecular approach for estimating Henry's law constants of pure compounds in water at ambient conditions
Abstract : 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.
https://hal-mines-paristech.archives-ouvertes.fr/hal-00796518
Contributeur : Jordane Raisin-Dadre <>
Soumis le : lundi 4 mars 2013 - 14:06:32
Dernière modification le : jeudi 24 septembre 2020 - 17:22:03
Contributeur : Jordane Raisin-Dadre <>
Soumis le : lundi 4 mars 2013 - 14:06:32
Dernière modification le : jeudi 24 septembre 2020 - 17:22:03