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

doi:10.1021/je049850a

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 journal › Review article › peer-review

33 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 language	English (US)
Pages (from-to)	1152-1167
Number of pages	16
Journal	Journal of Chemical and Engineering Data
Volume	49
Issue number	5
DOIs	https://doi.org/10.1021/je049850a
State	Published - Sep 2004

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

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@article{b3e2633ff65347a5bfd5a50f45f24b69,

title = "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: 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.",

author = "Plyasunov, \{Andrey V.\} and Plyasunova, \{Natalia V.\} and Everett Shock",

year = "2004",

month = sep,

doi = "10.1021/je049850a",

language = "English (US)",

volume = "49",

pages = "1152--1167",

journal = "Journal of Chemical and Engineering Data",

issn = "0021-9568",

publisher = "American Chemical Society",

number = "5",

}

TY - JOUR

T1 - Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15 K, 0.1 MPa

AU - Plyasunov, Andrey V.

AU - Plyasunova, Natalia V.

AU - Shock, Everett

PY - 2004/9

Y1 - 2004/9

N2 - 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.

AB - 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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U2 - 10.1021/je049850a

DO - 10.1021/je049850a

M3 - Review article

AN - SCOPUS:4644330068

SN - 0021-9568

VL - 49

SP - 1152

EP - 1167

JO - Journal of Chemical and Engineering Data

JF - Journal of Chemical and Engineering Data

IS - 5

ER -

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

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