What is the enthalpy of formation of pyrazine-2-carboxylic acid?

There are two contemporary conflicting, indeed, incompatible determinations of measurements of the enthalpies of combustion and of formation of pyrazine-2-carboxylic acid in the literature, ( 2268.0 ± 0.9 and 271.2 ± 1.1 kJ mol 1) and ( 2211.4 ± 0.9 and 327.8 ± 1.1 kJ mol 1). The current pa...

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Detalles Bibliográficos
Autores principales: Duarte, Darío Jorge Roberto, Miranda, Margarida S., Liebman, Joel F.
Formato: Artículo
Lenguaje:Inglés
Publicado: Elsevier 2021
Materias:
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27912
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Descripción
Sumario:There are two contemporary conflicting, indeed, incompatible determinations of measurements of the enthalpies of combustion and of formation of pyrazine-2-carboxylic acid in the literature, ( 2268.0 ± 0.9 and 271.2 ± 1.1 kJ mol 1) and ( 2211.4 ± 0.9 and 327.8 ± 1.1 kJ mol 1). The current paper discusses these two sets of values and from the use of a measurement of the enthalpy of sublimation, a newly evaluated enthalpy of formation of pyrazine itself, and of the quantum chemical calculations at the G3(MP2)//B3LYP level, the former results are accepted and the derived gas phase enthalpy of formation, (167.6 ± 3.1) kJ mol 1, suggested.