Systematic computation of phase partition and solubilities in phase transfer catalytic processes

Phase transfer catalysis (PTC) is a general methodology applicable to a great variety of reactions in which inorganic anions react with organic compounds. In PTC, reactions are performed in heterogeneous two phase systems in which there is a negligible mutual solubility of the phases. One aqueous phase serves as a reservoir of reacting anions, whereas organic reactants are located in a second, organic phase.

The key feature of this approach is the use of a catalytic amount of an organic soluble cation (often a quaternary ammonium cation) to induce solubilization of the reactive anion in the organic phase while trying to minimize the partition of the product anion. Therefore the determination of the solubility and the related equilibrium partitioning of the active and inactive form of the PT catalyst between the two phases is critical for the design of successful phase transfer catalytic processes.