Abstract
Abstract Monte carlo simulations have been carried out to study the interaction of water molecules with different isomers of disubstituted benzenes in the isothermal-isobaric ensemble (NPT) at 298.15 K temperature and 1 atm pressure. The study of the first hydration shell of the solutes has shown that the hydration features of the disubstituted benzene isomers were different and depended on the kind of substitution. The results are discussed here in terms of radial distribution functions, electrostatic and van der Waals interactions of isomers with water molecules. The most soluble isomers show low free energies of solvation. The absolute partition coefficients of compounds in Water/Chloroform system, log PCW, were computed.
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