Liquid Organic Hydrogen Carriers: Hydrogenation Thermodynamics of Aromatic Esters

Aromatic esters such as phenyl acetates are of interest as promising liquid organic hydrogen carriers (LOHCs) due to the presence of double bonds. However, the key factor for the development of green hydrogen fuel is the production of LOHCs from renewable sources. Since the synthesis and isolation of such esters is a complex task, understanding the relationship between the chemical structures of aromatic esters and their thermodynamic properties is of great importance for their further practical use as LOHCs. Obtaining reliable thermodynamic and thermochemical properties of phenyl and benzyl phenyl acetates formed the basis of this work. Vapour pressures, enthalpies of vaporisation, and enthalpies of formation were systematically studied. An approach based on the structure–property correlation was used to confirm these quantities. Additionally, the high-level quantum-chemical method G4 was used to estimate the enthalpy of formation in the gas phase. The final stage was the assessment of the energetics of chemical reactions based on aromatic esters and their partially and fully hydrogenated analogues.