Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds
The free energy of solvation, ΔGS0 , in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse organic function...
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Online Access: | http://www.mdpi.com/1422-0067/10/3/1031/ |
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doaj-1e246f29abb641ff842d6941284e707c2020-11-25T02:27:12ZengMDPI AGInternational Journal of Molecular Sciences1422-00672009-03-011031031104410.3390/ijms11030031Quantitative Prediction of Solvation Free Energy in Octanol of Organic CompoundsEduardo J. DelgadoGonzalo A. JañaThe free energy of solvation, ΔGS0 , in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse organic functions, namely, halogenated and non-halogenated alkanes, alkenes, alkynes, aromatics, alcohols, aldehydes, ketones, amines, ethers and esters; covering a ΔGS0 range from about –50 to 0 kJ·mol-1. The model predicts the free energy of solvation with a squared correlation coefficient of 0.93 and a standard deviation, 2.4 kJ·mol-1, just marginally larger than the generally accepted value of experimental uncertainty. The involved molecular descriptors have definite physical meaning corresponding to the different intermolecular interactions occurring in the bulk liquid phase. The model is validated with an external set of 36 compounds not included in the training set. http://www.mdpi.com/1422-0067/10/3/1031/QSPRsolvation free energyoctanolorganic compounds |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Eduardo J. Delgado Gonzalo A. Jaña |
spellingShingle |
Eduardo J. Delgado Gonzalo A. Jaña Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds International Journal of Molecular Sciences QSPR solvation free energy octanol organic compounds |
author_facet |
Eduardo J. Delgado Gonzalo A. Jaña |
author_sort |
Eduardo J. Delgado |
title |
Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds |
title_short |
Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds |
title_full |
Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds |
title_fullStr |
Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds |
title_full_unstemmed |
Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds |
title_sort |
quantitative prediction of solvation free energy in octanol of organic compounds |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1422-0067 |
publishDate |
2009-03-01 |
description |
The free energy of solvation, ΔGS0 , in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse organic functions, namely, halogenated and non-halogenated alkanes, alkenes, alkynes, aromatics, alcohols, aldehydes, ketones, amines, ethers and esters; covering a ΔGS0 range from about –50 to 0 kJ·mol-1. The model predicts the free energy of solvation with a squared correlation coefficient of 0.93 and a standard deviation, 2.4 kJ·mol-1, just marginally larger than the generally accepted value of experimental uncertainty. The involved molecular descriptors have definite physical meaning corresponding to the different intermolecular interactions occurring in the bulk liquid phase. The model is validated with an external set of 36 compounds not included in the training set. |
topic |
QSPR solvation free energy octanol organic compounds |
url |
http://www.mdpi.com/1422-0067/10/3/1031/ |
work_keys_str_mv |
AT eduardojdelgado quantitativepredictionofsolvationfreeenergyinoctanoloforganiccompounds AT gonzaloajana quantitativepredictionofsolvationfreeenergyinoctanoloforganiccompounds |
_version_ |
1724843675992719360 |