Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

Margarida S Miranda (Autor) FCUP; Victor M F Morais (Autor) ICBAS; Agostinha A R Matos (Autor) FCUP; Joel F Liebman (Autor) Outra

Revista

Título: Journal of Chemical Thermodynamics

Vol. 42 Nº 10

Páginas: 1094-1100

ISSN: 0021-9614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 5 Citações

Scopus - 5 Citações

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia mecânica

Outras Informações

ID Authenticus: P-003-3J9

DOI: 10.1016/j.jct.2010.04.007

Abstract (EN): The energetics of 1-benzosuberone was studied by a combination of calorimetric techniques and computational calculations. The standard (p degrees = 0.1 MPa) molar enthalpy of formation of 1-benzosuberone, in the liquid phase, was derived from the massic energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpy of vaporization, at T = 298.15 K, was measured by Calvet microcalorimetry. From these two parameters the standard (p = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, was derived: -(96.1 +/- 3.4) kJ . mol(-1). The G3(MP2)//B3LYP composite method and appropriate reactions were used to computationally calculate the standard molar enthalpy of formation of 1-benzosuberone, in the gaseous phase, at T = 298.15 K. The computational results are in very good agreement with the experimental value.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7