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

• Type: Article in International Scientific Journal
• Date: 2013

Authors

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

Journal

Title: Journal of Chemical Thermodynamics

Vol. 56

Pages: 83-88

ISSN: 0021-9614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 2 Citations

Scopus - 2 Citations

Scientific classification

FOS: Engineering and technology > Mechanical engineering

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6