The standard molar enthalpy of formation in the gaseous state (-613.5 +- 2.2) kJ mol-1 of levulinic acid has been obtained from combustion calorimetry and results from the temperature dependence of the vapour pressure measured by the transpiration method. In order to verify the experimental data, firstprinciples calculations have been performed. Enthalpies of formation derived from G4 and G3MP2 methods are in an excellent agreement with the experimental results. Thermodynamic analysis of the hydrolysis of 5-hydroxymethylfurfural to the levulinic and formic acids has revealed very high feasibility of these reactions with equilibrium constants completely shifted to the desired reaction products even at T = 298.15 K.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
H2O
water
3
O2
oxygen
4
C5H8O3
4-oxopentanoic acid
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
Derived by Second law
1
POMD
4
Vapor or sublimation pressure, kPa ; Liquid
Temperature, K; Liquid
Liquid
Gas
Transpiration method
12
RXND
4
1
2
3
Specific internal energy of reaction at constant volume, J/g