Predicted thermochemistry for chemical conversions of 5-hydroxymethylfurfural

► G4 level of theory has been applied to evaluate thermochemistry of various reactions of 5-hydroxymethylfurfural. ► Detailed energetics of conversion of 5-hydroxymethylfurfural to nonane. ► Effect of temperature and pressure on the free energy of hydrogenation and oxidation reactions of 5-hydroxymethylfurfural.