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- Title
Dependence of the distribution constant in liquid-liquid partition equilibria on the van der Waals molecular surface area.
- Authors
Moldoveanu, Serban C.; David, Victor
- Abstract
The direct calculation of free energy of interactions between a solute j and two immiscible liquids shows a linear dependence between the (logarithm of) the distribution constant in liquid-liquid partition equilibrium log Kj and the van der Waals surface area of the solute. The study provides a thermodynamic proof for the formula log KBA,j = c1 log KBC,j + c2 that describes the linear dependence between (the logarithm of) the distribution constant for a solute j in a solvent system ( B/ A) and (the logarithm of) the distribution constant for the same solute in a different solvent system ( B/ C). This relation has been well proven by various experimental studies and it is frequently used in liquid chromatographic separations as well as in liquid-liquid extractions, but was not explained previously based on thermodynamic results. The theory was verified using the prediction of octanol/water distribution constants log Kow for a wide range of molecules, including hydrocarbons and compounds with a variety of functional groups. The results have also been verified for the distribution constants in other solvent systems. The expression for the distribution constant obtained in this study also gives a theoretical base for the additive fragment methodology used for the prediction of log Kow.
- Subjects
PARTITION coefficient (Chemistry); LIQUID-liquid transformations; LIQUID chromatography; QUASIMOLECULES; FREE energy (Thermodynamics); LINEAR dependence (Mathematics)
- Publication
Journal of Separation Science, 2013, Vol 36, Issue 18, p2963
- ISSN
1615-9306
- Publication type
Article
- DOI
10.1002/jssc.201300330