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dc.contributor.authorBurke, S. M.
dc.contributor.authorSimmie, J. M.
dc.contributor.authorCurran, Henry J.
dc.date.accessioned2016-11-02T11:02:10Z
dc.date.available2016-11-02T11:02:10Z
dc.date.issued2015-01-05
dc.identifier.citationBurke, S. M., Simmie, J. M., & Curran, H. J. (2015). Critical evaluation of thermochemical properties of C-1-C-4 species: updated group-contributions to estimate thermochemical properties. Journal of Physical and Chemical Reference Data, 44(1), 013101.en_IE
dc.identifier.issn1529-7845
dc.identifier.urihttp://hdl.handle.net/10379/6119
dc.descriptionJournal articleen_IE
dc.description.abstractA 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. (C) 2015 AIP Publishing LLC.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherAIP Publishingen_IE
dc.relation.ispartofJournal Of Physical And Chemical Reference Dataen
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Ireland
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/ie/
dc.subjectCombustionen_IE
dc.subjectEnthalpy of formationen_IE
dc.subjectGroup additivityen_IE
dc.subjectHydrocarbonsen_IE
dc.subjectMolar entropyen_IE
dc.subjectOxygenated hydrocarbonsen_IE
dc.subjectSpecific heat capacity at constant pressureen_IE
dc.subjectBond dissociation energiesen_IE
dc.subjectPhotoionization mass spectrometryen_IE
dc.subjectAlkyl radical heatsen_IE
dc.subjectGas phase acidityen_IE
dc.subjectThermodynamic propertiesen_IE
dc.subjectAb initioen_IE
dc.subjectOrganic compoundsen_IE
dc.subjectGroup additivityen_IE
dc.subjectPeroxy radicalsen_IE
dc.subjectPhotoelectron spectroscopyen_IE
dc.titleCritical evaluation of thermochemical properties of C-1-C-4 species: updated group-contributions to estimate thermochemical propertiesen_IE
dc.typeArticleen_IE
dc.date.updated2016-10-20T08:57:20Z
dc.identifier.doi10.1063/1.4902535
dc.local.publishedsourcehttp://dx.doi.org/10.1063/1.4902535en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.internal.rssid8791782
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionACCEPTED
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Attribution-NonCommercial-NoDerivs 3.0 Ireland
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Ireland