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Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods

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dc.contributor.author Verevkin S.
dc.contributor.author Zaitsau D.
dc.contributor.author Emeĺyanenko V.
dc.contributor.author Stepurko E.
dc.contributor.author Zherikova K.
dc.date.accessioned 2018-09-18T20:32:13Z
dc.date.available 2018-09-18T20:32:13Z
dc.date.issued 2015
dc.identifier.issn 0040-6031
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/140899
dc.description.abstract © 2015 Elsevier B.V. Molar sublimation enthalpies of the methyl- and methoxybenzoic acids were derived from the transpiration method, static method, and TGA. Thermochemical data available in the literature were collected, evaluated, and combined with own experimental results. This collection together with the new experimental results reported here has helped to resolve contradictions in the available enthalpy data and to recommend sets of sublimation and formation enthalpies for the benzoic acid derivatives. Gas-phase enthalpies of formation calculated with the G4 quantum-chemical method were in agreement with the experiment. Pairwise interactions of the methyl, methoxy, and carboxyl substituents on the benzene ring were derived and used for the development of simple group-additivity procedures for estimation of the vaporization enthalpies, gas-phase, and liquid-phase enthalpies of formation of substituted benzenes.
dc.relation.ispartofseries Thermochimica Acta
dc.subject Benzoic acid derivatives
dc.subject Enthalpy of formation
dc.subject Enthalpy of fusion
dc.subject Enthalpy of sublimation
dc.subject Enthalpy of vaporization
dc.subject Group-additivity
dc.subject Quantum-chemical calculations
dc.subject Vapor pressure measurements
dc.title Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
dc.type Article in Press
dc.collection Публикации сотрудников КФУ
dc.source.id SCOPUS00406031-2015-SID84928192584


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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