Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

A calorimetric and computational study on the thermochemistry of 2-(5H)-furanone and 2-(5H)-thiophenone

Ribeiro da Silva, M. A. V.[Manuel A. V.], Santos, A. F. L. O. M.[Ana Filipa L.O.M.], Amaral, L. M. P. F.[Luisa M. P. F.]
J. Chem. Thermodyn. 2010, 42, 4, 564-570
ABSTRACT
In the present work, a combined experimental and computational thermochemical study of 2-(5H)-furanone and 2-(5H)-thiophenone was carried out. The standard (p = 0.1 MPa) molar enthalpies of formation, in the liquid phase, for the 2-(5H)-furanone and 2-(5H)-thiophenone, at T = 298.15 K, were derived from the standard massic energies of combustion, measured by static and rotating bomb combustion calorimetry, respectively. High temperature Calvet microcalorimetry experiments were performed to measure their standard molar enthalpies of vaporization. These experiments allowed the determination of the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K. These values are compared with estimated data from G3(MP2)//B3LYP computations, using several gas-phase working reactions.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 H2O water
3 O2 oxygen
4 H2O4S sulfuric acid
5 C4H4O2 (5H)-furan-2-one
6 C4H4OS 2(5H)-thiophenone
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
  • 5
  • Normal boiling temperature, K ; Liquid
  • Liquid
  • Gas
  • Calvet microcalorimetry
  • 1
  • POMD
  • 5
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Calvet microcalorimetry
  • 1
  • POMD
  • 5
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • Calvet microcalorimetry
  • 1
  • POMD
  • 6
  • Normal boiling temperature, K ; Liquid
  • Liquid
  • Gas
  • Calvet microcalorimetry
  • 1
  • POMD
  • 6
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Calvet microcalorimetry
  • 1
  • POMD
  • 6
  • Molar enthalpy, kJ/mol ; Gas
  • Temperature, K; Gas
  • Pressure, kPa; Gas
  • Gas
  • Calvet microcalorimetry
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1
  • RXND
  • 6
  • 4
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1