Using theoretical descriptors in quantitative structure–property relationships: some distribution equilibria

Abstract

The partition coefficients [equilibrium constants, K, for X(g) ⇆ X(solvent, substrate)] for a large (326) set of compounds in hexadecane, olive oil and polymers as solvents correlate well with a set of theoretical (computational) molecular parameters using a theoretical linear solvation energy relationship (TLSER). The correlation equations are physically reasonable and may be used as probes for solute–solvent interactions. Results from the regression analyses are presented and discussed, describing how specific characteristics of the solutes and solvents may be responsible for the significant molecular parameters of the TLSER correlations.