| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 216019 | The Journal of Chemical Thermodynamics | 2012 | 5 Pages |
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, first-principles 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.
► Enthalpy of formation of levulinic acid measured using combustion calorimetry. ► Vapour pressures and vaporisation enthalpy obtained with the transpiration method. ► Experimental data and first-principles calculations are in excellent agreement. ► Thermodynamics of levulinic acid formation from 5-hydroxymethylfurfural was studied. ► Equilibrium constant of this reaction is completely shifted to the desired products.
