Study on the correlation and prediction of octanol/water partition coefficients by quantum chemical calculations

Article Abstract:

Experimental octanol/water partition coefficient at 298 K for a wide variety of organic compounds were correlated by linear equations using theoretical solute descriptors following the concept of the linear solvation energy relationship. The descriptors were obtained from quantum chemical ab initio calculations and accounted for cavity effects, electrostatic interactions and hydrogen-bonding. The majority of solutes was represented very well by the method, with larger deviations from experimental values obtained for very few systems only. Predictions for partition coefficients that are not included in the fitting base showed fairly good to very good agreement with experiments.

Water, Quantum chemistry

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Thermodynamic parameters for the solvation of monatomic ions in water

Article Abstract:

Results show that alkali metal cations and halide-sulfide anions interacting with solvent systems electrostatically confirm the mean spherical approximation model for ion solvation.

United States, Statistical Data Included, Analysis, Alkali metals, Solvation, Gibbs' free energy

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