Group Contribution Values for the Thermodynamic Functions of Hydration of Aliphatic Esters at 298.15 K, 0.1 MPa

Abstract

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: CH3, CH2, 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.