Experimental and computational thermochemistry of 6,7-dihydro-4(5H)-benzofuranone

• Tipo: Artigo em Revista Científica Internacional
• Data: 2013

Autores

Clara C S Sousa (Autor) FCUP; Victor M F Morais (Autor) ICBAS; Agostinha A R Matos (Autor) FCUP

Revista

Título: Journal of Chemical Thermodynamics

Vol. 56

Páginas: 83-88

ISSN: 0021-9614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 2 Citações

Scopus - 2 Citações

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia mecânica

Outras Informações

ID Authenticus: P-002-28P

DOI: 10.1016/j.jct.2012.07.008

Abstract (EN): The standard (p = 0.1 MPa) molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were combined together to derive the standard molar enthalpy of formation of the title compound in gaseous phase, at T = 298.15 K, -(226.0 +/- 2.8) kJ . mol (1). [GRAPHICS] Additionally, density functional theoretical calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and also other higher-level ab initio quantum calculations have been performed.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6