A review of literature on enthalpies of formation and molar entropies for alkanes, alkenes, alcohols, hydroperoxides, and their associated radicals has been compiled and critically evaluated. By comparing literature values, the overall uncertainty in thermochemical properties of small hydrocarbons and oxygenated hydrocarbons can be highlighted. In general, there is good agreement between heat of formation values in the literature for stable species; however, there is greater uncertainty in the values for radical species and for molar entropy values. Updated values for a group-additivity method for the estimation of thermochemical properties based on the evaluated literature data are proposed. The new values can be used to estimate thermochemical data for larger, combustion-relevant species for which no calculations or measurements currently exist, with increased confidence.
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March 2015
Research Article|
January 05 2015
Critical Evaluation of Thermochemical Properties of C1–C4 Species: Updated Group-Contributions to Estimate Thermochemical Properties
S. M. Burke;
S. M. Burke
Combustion Chemistry Centre, National University of Ireland
, Galway, Ireland
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J. M. Simmie;
J. M. Simmie
Combustion Chemistry Centre, National University of Ireland
, Galway, Ireland
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H. J. Curran
H. J. Curran
a)
Combustion Chemistry Centre, National University of Ireland
, Galway, Ireland
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S. M. Burke
J. M. Simmie
H. J. Curran
a)
Combustion Chemistry Centre, National University of Ireland
, Galway, Ireland
a)
Author to whom correspondence should be addressed; electronic mail: [email protected].
J. Phys. Chem. Ref. Data 44, 013101 (2015)
Article history
Received:
May 23 2014
Accepted:
September 12 2014
Citation
S. M. Burke, J. M. Simmie, H. J. Curran; Critical Evaluation of Thermochemical Properties of C1–C4 Species: Updated Group-Contributions to Estimate Thermochemical Properties. J. Phys. Chem. Ref. Data 1 March 2015; 44 (1): 013101. https://doi.org/10.1063/1.4902535
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