Please use this identifier to cite or link to this item:
https://hdl.handle.net/10216/97091
Author(s): | Miranda, MS Victor M F Morais Matos, MAR Liebman, JF |
Title: | Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study |
Issue Date: | 2010 |
Abstract: | The energetics of 1-benzosuberone was studied by a combination of calorimetric techniques and computational calculations. The standard (p degrees = 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. |
Subject: | Engenharia química Chemical engineering |
Scientific areas: | Ciências da engenharia e tecnologias::Engenharia química Engineering and technology::Chemical engineering |
URI: | https://repositorio-aberto.up.pt/handle/10216/97091 |
Document Type: | Artigo em Revista Científica Internacional |
Rights: | restrictedAccess |
Appears in Collections: | FCUP - Artigo em Revista Científica Internacional ICBAS - Artigo em Revista Científica Internacional |
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