Please use this identifier to cite or link to this item: http://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
URI: http://hdl.handle.net/10216/97091
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:ICBAS - Artigo em Revista Científica Internacional
FCUP - Artigo em Revista Científica Internacional

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