Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study |
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| Authors: | Margarida S Miranda Victor MF Morais M Agostinha R Matos Joel F Liebman |
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| Institution: | 1. Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;2. Centro de Geologia da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;3. Instituto de Ciências Biomédicas Abel Salazar, ICBAS, Universidade do Porto, P-4099-003 Porto, Portugal;4. Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 21250, USA |
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| Abstract: | The energetics of 1-benzosuberone was studied by a combination of calorimetric techniques and computational calculations.The standard (p° = 0.1 MPa) molar enthalpy of formation of 1-benzosuberone, in the liquid phase, was derived from the massic energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpy of vaporization, at T = 298.15 K, was measured by Calvet microcalorimetry. From these two parameters the standard (p° = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, was derived: ?(96.1 ± 3.4) kJ · mol?1. The G3(MP2)//B3LYP composite method and appropriate reactions were used to computationally calculate the standard molar enthalpy of formation of 1-benzosuberone, in the gaseous phase, at T = 298.15 K. The computational results are in very good agreement with the experimental value. |
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