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https://hdl.handle.net/10216/94334
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-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. |
Subject: | Química física, Engenharia química Physical chemistry, Chemical engineering |
Scientific areas: | Ciências da engenharia e tecnologias::Engenharia química Engineering and technology::Chemical engineering |
URI: | https://hdl.handle.net/10216/94334 |
Document Type: | Artigo em Revista Científica Internacional |
Rights: | restrictedAccess |
Appears in Collections: | FCUP - Artigo em Revista Científica Internacional |
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