Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.
Data have been assembled on the enthalpies of solvation of 373 compounds in water and 138 compounds in 1-octanol. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 3.68 kJ/mol (water) and 2.66 kJ/mol (1-octanol). The derived correlations provide very accurate mathematical descriptions of the observed enthalpies of solvation, which in the case of water span a range of 150 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions and that the predictive capability of the correlations is better than 4 kJ/mol.
Mintz
Christina
C
Department of Chemistry, P.O. Box 305070, University of North Texas, Denton, Texas 76203-5070, USA.
Clark
Michael
M
Acree
William E
WE
Abraham
Michael H
MH
D020003:1-Octanol / Q000737:chemistry; D005740:Gases / Q000737:chemistry; D008956:Models, Chemical; D012995:Solubility; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D005740:Gases; D012996:Solutions; D014867:Water; D020003:1-Octanol