The estimation of physicochemical properties of methyl and other alkyl naphthalenes

Abstract

The GLC and HPLC data of Autenrieth and co-workers (P. Dimitriou-Christidis, B. C. Harris, T. J. McDonald, E. Reese and R. L. Autenrieth, Chemosphere, 2003, 52, 869) has been used to obtain solvation descriptors for methyl naphthalenes for use in the Abraham solvation equations. These descriptors are then used to predict a large number of physicochemical properties, of environmental importance. These include solubility in water and the gas–water partition coefficient (equivalent to the Henry’s Law constant for the water to gas partition). Predictions are in excellent agreement with those of Autenrieth and co-workers and with experimental observations, where available. Other important predictions are the gas–dry octanol and gas–wet octanol partition coefficients. Descriptors have also been obtained for the ethyl-, propyl- and butyl-naphthalenes which, again, can be used to predict numerous physicochemical properties.