Consistent thermodynamic properties for alicyclic components of jet fuels: Experimental data, estimation methods, and homologous series trends

Paulechka, Eugene; Kazakov, Andrei; Watanasiri, Suphat; Dutta, Abhijit

doi:10.1016/j.fuel.2025.135222

Consistent thermodynamic properties for alicyclic components of jet fuels: Experimental data, estimation methods, and homologous series trends

Journal Article · Sat Apr 19 00:00:00 EDT 2025 · Fuel

DOI:https://doi.org/10.1016/j.fuel.2025.135222· OSTI ID:2564347

^[1]; Kazakov, Andrei ^[2]; Watanasiri, Suphat ^[3]; ^[3]

National Institute of Standards and Technology (NIST), Boulder, CO (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
National Institute of Standards and Technology (NIST), Boulder, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Alkylcycloalkanes represent a significant fraction of jet fuel components. An evaluation of their thermodynamic properties, enthalpies of formation in liquid and gas phases and enthalpies of vaporization, was conducted. A combination of available experimental data, up-to-date group-contribution methods, high-level quantum-chemical calculations, and homologous series trends was used to identify outliers and to recommend the most reliable values. The group-contribution approach was found to work well for the enthalpies of vaporization. Its performance for the enthalpies of formation in the liquid and gas phases was found to be substantially less effective, especially considering notable differences in this property among stereoisomers. Computationally affordable high-level ab initio results and homologous series trend analysis appeared more reliable. In conclusion, the recommended property values for 212 individual compounds and their isomeric mixtures were provided.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2564347

Alternate ID(s):: OSTI ID: 2560538

Report Number(s):: NREL/JA--5100-91996; MainId:93774; UUID:938f3684-8d17-4eb9-8db7-1f659c5903b0; MainAdminId:76576

Journal Information:: Fuel, Journal Name: Fuel Vol. 397; ISSN 0016-2361

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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09 BIOMASS FUELS
alicyclic
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heat of formation
heat of vaporization
jet fuel
napthene

Consistent thermodynamic properties for alicyclic components of jet fuels: Experimental data, estimation methods, and homologous series trends

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