Comprehensive Thermodynamic Study of Alkyl-Cyclohexanes as Liquid Organic Hydrogen Carriers Motifs

Alkyl-cyclohexanes can be considered as suitable model compounds to understand the thermochemistry of aromatic and their hydrogenated counterparts discussed Liquid Organic Hydrogen Carrier systems. Thermochemical measurements on these hydrogen-rich are thwarted by complications due 99.9 % purity limitation sample size specific methods. However, data vaporisation formation enthalpies necessary optimize hydrogenation/dehydrogenation processes. In this work, various empirical theoretical methods described reliably assess gas phase vaporization alkyl-substituted cyclohexanes. The quantum-chemical have been validated against reliable literature provide reasonable estimates with an accuracy comparable that experimental data. liquid differently shaped alkyl-cyclohexanes were derived used estimate energetics dehydrogenation reactions. influence alkyl substituents reaction enthalpy is discussed. vapour pressures typical at technically relevant temperatures calculated compared biodiesel fuels measured in work using static method.