Dependence of the distribution constant in liquid–liquid partition equilibria on the van der Waals molecular surface area

摘要: The direct calculation of free energy interactions between a solute j and two immiscible liquids shows linear dependence the (logarithm of) distribution constant in liquid―liquid partition equilibrium log K van der Waals surface area solute. study provides thermodynamic proof for formula BA,j = c 1 BC,j + 2 that describes (the logarithm solvent system (B/A) same different (B/C). This relation has been well proven by various experimental studies it is frequently used liquid chromatographic separations as extractions, but was not explained previously based on results. theory verified using prediction octanol/water constants ow wide range molecules, including hydrocarbons compounds with variety functional groups. results have also other systems. expression obtained this gives theoretical base additive fragment methodology .