Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole

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

Authors

Ana Filipa L. O. M. Santos (Author) FCUP; Manuel A. V. Ribeiro da Silva (Author) FCUP

Journal

Title: Journal of Chemical Thermodynamics

Vol. 42 No. 6

Pages: 734-741

ISSN: 0021-9614

Publisher: Elsevier

Indexing

Scopus

Scientific classification

FOS: Engineering and technology > Chemical engineering

CORDIS: Physical sciences > Chemistry > Physical chemistry

Other information

Abstract (EN): The standard (p = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole, at T = 298.15 K, were derived from the standard molar energies of combustion in oxygen, measured by static-bomb combustion calorimetry. For these compounds, the standard molar enthalpies of sublimation, at T = 298.15 K, were determined from the temperature–vapour pressure dependence, obtained by the Knudsen mass-loss effusion method. Using estimated values for the heat capacity differences between the gas and the crystal phases of the studied compounds, the standard (p = 0.1 MPa) molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, were derived. From the experimental values, the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, were calculated. Additionally, the enthalpies of formation of both compounds were estimated using the composite G3(MP2)//B3LYP approach together with adequate gas-phase working reactions. There is a very good agreement between computational and experimental results.

Language: English

Type (Professor's evaluation): Scientific