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Author(s): Ana Filipa L. O. M. Santos
Manuel A. V. Ribeiro da Silva
Title: Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole
Issue Date: 2010
Abstract: The standard (p = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of 1-phenylpyrroleand 1-(4-methylphenyl)pyrrole, at T = 298.15 K, were derived from the standard molar energies of combustionin oxygen, measured by static-bomb combustion calorimetry. For these compounds, the standardmolar enthalpies of sublimation, at T = 298.15 K, were determined from the temperature-vapour pressuredependence, obtained by the Knudsen mass-loss effusion method. Using estimated values for theheat 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, werederived. 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 compositeG3(MP2)//B3LYP approach together with adequate gas-phase working reactions. There is a very goodagreement between computational and experimental results.
Subject: Química física, Engenharia química
Physical chemistry, Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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