Comprehensive thermophysical and thermochemical studies of vanillyl alcohol

• Energetic characterization of lignin-derived component: vanillyl alcohol.
• Energy assessment of the intramolecular hydrogen bond of vanillyl alcohol.
• Calculation of the O–H homolytic bond dissociation enthalpy.

In this work, energetic and structural studies concerning vanillyl alcohol, based both on experimental and computational studies, were developed. The massic energy of combustion and the vapour pressures at different temperatures were measured by static bomb combustion calorimetry and Knudsen mass-loss effusion techniques, respectively. The computational studies were performed using the G3(MP2)//B3LYP method. The combination of experimental and computational data enabled the determination of the enthalpies, entropies and Gibbs energies of sublimation and formation of this compound both in the crystal and gas phase. The intramolecular hydrogen bond energy present in vanillyl alcohol was evaluated, together with the O–H homolytic bond dissociation enthalpy. The new data are very useful for process design and development in the biorefinery.

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