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

• Type: Article in International Scientific Journal
• Date: 2010

Authors

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

Journal

Title: Journal of Chemical Thermodynamics

Vol. 42 No. 10

Pages: 1094-1100

ISSN: 0021-9614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 5 Citations

Scopus - 5 Citations

Scientific classification

FOS: Engineering and technology > Mechanical engineering

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7