A molecular solvation theory simulation of liquid alkyl esters of acetic acid with the 3D Reference Interaction Site Model

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The liquid states of three aliphatic esters, viz. methyl-, ethyl-, and n-butyl-acetate are modeled using the three-dimensional reference interaction site model with the Kovalenko-Hirata closure in combination with the united atom AMBER force field. The distributions of different solvent sites were compared with those obtained from all-atom molecular dynamics simulations. The possibility of existence of dimeric and tetrameric clusters in liquids were explored using the dispersion corrected density functional theory. The molecular solvation theory showed good accuracy in solvation free energy calculations and in ester to water partition coefficient calculations for a large set of organic compounds.