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

Research output: Contribution to journalArticle

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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 2004

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Carbon Monoxide
Hydration
Esters
Thermodynamics
Alcohols
Gibbs free energy
Ketones
Density (specific gravity)
Dilution
Specific heat
Enthalpy
Numerical methods
Thermodynamic properties
Hydrocarbons
Atoms
Carbon
Water
carboxyl radical

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15 K, 0.1 MPa. / Plyasunov, Andrey V.; Plyasunova, Natalia V.; Shock, Everett.

In: Journal of Chemical and Engineering Data, Vol. 49, No. 5, 09.2004, p. 1152-1167.

Research output: Contribution to journalArticle

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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.",
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