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.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
H2O
water
3
O2
oxygen
4
C11H12O
1-benzosuberone
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.
Type
Compound-#
Property
Variable
Constraint
Phase
Method
#Points
POMD
4
Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
Temperature, K; Liquid
Liquid
Gas
Static calorimetry
1
POMD
4
Molar enthalpy, kJ/mol ; Gas
Temperature, K; Gas
Pressure, kPa; Gas
Gas
Calvet Microcalorimetry
1
RXND
4
1
2
3
Specific internal energy of reaction at constant volume, J/g