The thermochemical properties of phenyl and benzyl benzoates, including vapour pressures, enthalpies of vaporisation and enthalpies of formation, were the subject of this study. The datasets for each thermodynamic property were evaluated using quantum chemical calculations and structure–property correlations and recommended for engineering calculations. The energetics of hydrogenation/dehydrogenation reactions relevant to hydrogen storage were calculated and compared with the enthalpies of reactions of conventional liquid organic hydrogen carriers.