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  • Title: Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.
    Author: Mintz C, Clark M, Acree WE, Abraham MH.
    Journal: J Chem Inf Model; 2007; 47(1):115-21. PubMed ID: 17238256.
    Abstract:
    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.
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