Journal of Chemical and Engineering Data, Vol.49, No.5, 1152-1167, 2004
Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15 K, 0.1 MPa
A compilation of experimental values of the infinite dilution partial molar Gibbs energy, enthalpy, and heat capacity of hydration, together with molar volumes in water at 298.15 K and 0.1 MPa, is presented for aliphatic esters. These data, combined with the related results for aliphatic hydrocarbons, monohydric alcohols, and ketones, are treated in the framework of the first- and second-order group additivity methods. Numerical values of the contributions to each of the thermodynamic properties are obtained by a least-squares procedure for the following first-order groups: CH(3), CH(2), CH, C, OH, CO, COO, and COOH as well as for the C-OH, C-CO, and C-COO corrections for the attachment of the polar groups to the tertiary carbon atom. For the case of the second-order group contribution method, numerical values are retrieved for the following groups: C-(C)(H)(3), C-(C)(2)(H)(2), C-(C)(3)(H), C-(C)(4), C-(C)(H)(2)(O), C-(C)(2)(H)(O)(alcohol,) C-(C)(3)(O)(alcohol), O-(H)(C), CO-(C)(2), C-(CO)(H)(2)(C), C-(CO)(H)(C)(2), C-(CO)(C)(3), C-(C)(2)(H)(O)(ester), and C-(C)(3)(O)(ester), and for the provisional "ester" COO-(C)(2) and "methanoate" HCOO-(C) groups.