Experimental and theoretical thermochemistry of beta-tetralone

• Type: Article in International Scientific Journal
• Date: 2008

Authors

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

Journal

Title: Journal of Chemical Thermodynamics

Vol. 40

Pages: 1552-1557

ISSN: 0021-9614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 8 Citations

Scopus - 5 Citations

Scientific classification

FOS: Engineering and technology > Mechanical engineering

Other information

Authenticus ID: P-003-V6M

DOI: 10.1016/j.jct.2008.06.019

Abstract (EN): The standard (p degrees = 0.1 MPa) molar enthalpy of formation P-tetralone 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 used to derive the standard molar enthalpy of formation of the compound in the gaseous phase, at T = 298.15 K, -(75.2 +/- 2.5) kJ . mol(-1). Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy function with extended basis sets and more accurate correlated computational techniques of the MCCM/3 suite have been performed.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6