title: Solubility and partitioning I: Solubility of nonelectrolytes in water.
abstract: On the basis of a semiempirical analysis, an equation was obtained that enables the estimation of the aqueous solubility of either liquid or crystalline organic nonelectrolytes: (see formula in text) where log PC and delta Sf are estimated from the chemical structure and MP is either known or experimentally determined. Analysis of this equation provides a means of assessing the role of crystal structure [as reflected by the melting point (MP) and the entropy of fusion (delta Sf)] and of the activity coefficient [as reflected by the octanol-water partition coefficient (PC)] in controlling the aqueous solubility of a drug. Techniques are also provided for estimating the entropy of fusion of organic compounds.
mesh_terms: D000438:Alcohols; D001554:Benzene; D001565:Benzoates; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D012995:Solubility; D013256:Steroids; D013696:Temperature; D013816:Thermodynamics; D014867:Water
chemical_list: D000438:Alcohols; D001565:Benzoates; D013256:Steroids; D014867:Water; D001554:Benzene