Hydrogenation of aromatics compounds: Calculation of thermodynamic properties using molecular index connectivity
| Autor: | Bruno M. Santos, Mônica Antunes Pereira da Silva, José Luiz Zotin, Papa M. Ndiaye |
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| Rok vydání: | 2017 |
| Předmět: |
Work (thermodynamics)
Quantitative structure–activity relationship Chemistry General Chemical Engineering Thermodynamics 02 engineering and technology 010402 general chemistry 01 natural sciences Heat capacity Standard enthalpy of formation 0104 chemical sciences chemistry.chemical_compound Standard Gibbs free energy of formation 020401 chemical engineering Topological index Physical chemistry Tetralin 0204 chemical engineering Chemical equilibrium |
| Zdroj: | The Canadian Journal of Chemical Engineering. 95:2272-2277 |
| ISSN: | 0008-4034 |
| DOI: | 10.1002/cjce.22923 |
| Popis: | In this work, calculation of relevant thermodynamics properties, for hydrogenation reaction of aromatics compounds, was performed using the approach of molecular topology. Among the several molecular topological indexes, the molecular connectivity indexes have been widely for calculation methods like quantitative structure properties relationships (QSPR) and quantitative structure and activity relationships (QSAR). Standard enthalpy of formation (ΔH°f), standard Gibbs free energy of formation (ΔG°f) and heat capacity at constant pressure (Cp°) at 298.15 K for naphthalene, 1-methylnaphthalene, 2-methylnaphthalene, tetralin, and t-decalin and equilibrium reaction constants were calculated and compared with experimental data reported in literature. Additionally, the results obtained for naphthalene, tetralin and t-decalin were compared to those obtained from Benson's method. Results show that the thermodynamics properties calculated from molecular connectivity index presented an error less than 2% and are closer to experimental data than those from Benson's method, showing that molecular connectivity index is a promising tool for estimation of thermodynamic properties to be used in design of chemical process. This article is protected by copyright. All rights reserved |
| Databáze: | OpenAIRE |
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