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Journal articles
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
Contributor : Jordane Raisin-Dadre Connect in order to contact the contributor
Submitted on : Monday, March 4, 2013 - 2:06:32 PM
Last modification on : Wednesday, November 17, 2021 - 12:32:55 PM
Contributor : Jordane Raisin-Dadre Connect in order to contact the contributor
Submitted on : Monday, March 4, 2013 - 2:06:32 PM
Last modification on : Wednesday, November 17, 2021 - 12:32:55 PM