Development of Abraham model correlations for solvation characteristics of linear alcohols
ABSTRACT Data have been compiled from the published literature on the partition coefficients of solutes and vapors into the anhydrous linear alcohols (methanol through 1-heptanol, and 1-decanol) from both water and from the gas phase. The logarithms of the water-to-alcohol partition coefficients (log P) and gas-to-alcohol partition coefficients (log K) were correlated with the Abraham solvation parameter model. The derived correlations described the observed log P and log K values to within average standard deviations of 0.14 and 0.12 log units, respectively. The predictive abilities of the each correlation were assessed by dividing databases into a separate training set and test set.
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ABSTRACT: A new method for the prediction of solubility in the water–ethanol system has been devised. The method is based on the construction of equations for the prediction of partition coefficients from water to water–ethanol mixtures, based on the Abraham descriptors for compounds. Once partition coefficients have been predicted for a particular compound, only an experimental value for the solubility in ethanol is required for the prediction of solubilities in water–ethanol mixtures. Results of predictions are comparable to the Jouyban-Acree model that requires experimental solubilities in both water and ethanol. KeywordsWater–ethanol–Solubility–Partition coefficients–Abraham descriptors–Linear free energy relationship–Multiple linear regressionJournal of Solution Chemistry 05/2012; 40(7):1279-1290. · 1.13 Impact Factor
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