Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

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Abstract

Issues related to the use of free-energy calculations for the prediction of solubilties of both liquid solutes and solid solutes in liquid solvents were examined. It was shown that using the SM5.42R continuum solvation model, it was possible to treat solid solvents similar to liquid solvents. Aqueous solubilities from SM5.42R aqueous free energies of solvation and SM5.42R vapor pressures to experimental aqueous solubilites for all 75 liquid solutes and 7 solid solutes were calculated.

Original languageEnglish (US)
Pages (from-to)1661-1670
Number of pages10
JournalJournal of Chemical Physics
Volume119
Issue number3
DOIs
StatePublished - Jul 15 2003

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