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https://hdl.handle.net/10216/94334
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DC Field | Value | Language |
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dc.creator | Ana Filipa L. O. M. Santos | |
dc.creator | Manuel A. V. Ribeiro da Silva | |
dc.date.accessioned | 2022-09-13T03:39:58Z | - |
dc.date.available | 2022-09-13T03:39:58Z | - |
dc.date.issued | 2010 | |
dc.identifier.issn | 0021-9614 | |
dc.identifier.other | sigarra:48813 | |
dc.identifier.uri | https://hdl.handle.net/10216/94334 | - |
dc.description.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. | |
dc.language.iso | eng | |
dc.rights | restrictedAccess | |
dc.subject | Química física, Engenharia química | |
dc.subject | Physical chemistry, Chemical engineering | |
dc.title | Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole | |
dc.type | Artigo em Revista Científica Internacional | |
dc.contributor.uporto | Faculdade de Ciências | |
dc.subject.fos | Ciências da engenharia e tecnologias::Engenharia química | |
dc.subject.fos | Engineering and technology::Chemical engineering | |
Appears in Collections: | FCUP - Artigo em Revista Científica Internacional |
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48813.pdf Restricted Access | 574.9 kB | Adobe PDF | Request a copy from the Author(s) |
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