Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15 K, 0.1 MPa

Andrey V. Plyasunov, Natalia V. Plyasunova, Everett Shock

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28 Scopus citations

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: 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.

Original languageEnglish (US)
Pages (from-to)1152-1167
Number of pages16
JournalJournal of Chemical and Engineering Data
Volume49
Issue number5
DOIs
StatePublished - Sep 1 2004

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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