Collect. Czech. Chem. Commun. 1990, 55, 1943-1958

Interpretation of partition between phases and chromatographic retention for a series of oxygen compounds

Stanislav Miertuš and Roman Morávek

Department of Analytical Chemistry, Slovak Technical University, 812 37 Bratislava


The Gibbs free energies of solvation in water and in 1-octanol were calculated for a series of 13 oxygen compounds using the polarizable continuum approach. The values obtained were correlated with the experimental distribution constants in the water-1-octanol system and with the capacity factors related to HPLC retention. Statistically significant correlations were found between the calculated and experimental data, indicating that the model used and the methods applied describe the physical nature of the studied properties of substances in a qualitatively correct manner.