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RESEARCH PRODUCT

Universal Organic Solvent−Water Partition Coefficient Model

Francisco Torrens

subject

Partition coefficientAbsolute deviationComputational Theory and MathematicsVolume (thermodynamics)ChemistryOrganic solventAnalytical chemistryGeneral ChemistryDielectricStandard deviationComputer Science ApplicationsInformation Systems

description

A method that permits a semiquantitative estimate of the partitioning of any solute between any two media is presented. As an example, the organic solvent-water partition coefficients P are calculated. Program GSCAP is written as a version of Pascal's SCAP program. The only needed parameters are the dielectric constant and molecular volume of the organic solvent. The log P results are compared with the Pomona database. The average absolute deviation is 1.48 log units and the standard deviation is 1.66 log units.

yearjournalcountryeditionlanguage
1999-10-30Journal of Chemical Information and Computer Sciences
https://doi.org/10.1021/ci9904315