Reference Compounds

It is difficult to identify individual components of complex multicomponent jet fuels using GCxGC analysis, which generally provides weight percentages of a given hydrocarbon family and carbon number within a sample (e.g., 5% C10 iso-alkane, 2% C13 cycloalkane, etc.). To address this challenge, FuelLib uses a set of reference compounds that represent the major hydrocarbon families and carbon numbers found in jet fuels. A comprehensive list of the reference compounds used in FuelLib can be found in the fuellib/data/refCompounds.csv file, with associated Constantinou-Gani[1][2] functional group decompositions in fuellib/data/refGani.csv and Nannoolal[3] group decompositions in fuellib/data/refNannoolal.csv.

The table below lists the family, carbon number, name, and SMILES string of each reference compound. The measured property columns of refCompounds.csv are omitted here; see Reference Property Data for a description of those data.

Table 7 Reference compounds by GCxGC bin.

Family	Carbon Number	Reference Compound	SMILES
alkylbenzene	7	toluene	CC1=CC=CC=C1
alkylbenzene	8	ethylbenzene	CCC1=CC=CC=C1
alkylbenzene	9	propylbenzene	CCCC1=CC=CC=C1
alkylbenzene	10	butylbenzene	CCCCC1=CC=CC=C1
alkylbenzene	11	pentylbenzene	CCCCCC1=CC=CC=C1
alkylbenzene	12	hexylbenzene	CCCCCCC1=CC=CC=C1
alkylbenzene	13	heptylbenzene	CCCCCCCC1=CC=CC=C1
alkylbenzene	14	octylbenzene	CCCCCCCCC1=CC=CC=C1
alkylbenzene	15	nonylbenzene	CCCCCCCCCC1=CC=CC=C1
alkylbenzene	16	decylbenzene	CCCCCCCCCCC1=CC=CC=C1
diaromatic	10	naphthalene	C1=CC=C2C=CC=CC2=C1
diaromatic	11	1-methylnaphthalene	CC1=CC=CC2=CC=CC=C12
diaromatic	12	1-ethylnaphthalene	CCC1=CC=CC2=CC=CC=C12
diaromatic	13	1-propylnaphthalene	CCCC1=CC=CC2=CC=CC=C12
diaromatic	14	1-butylnaphthalene	CCCCC1=CC=CC2=CC=CC=C12
cycloaromatic	9	indane	C1CCC2=CC=CC=C12
cycloaromatic	10	tetralin	C1CCC2=CC=CC=C2C1
cycloaromatic	11	2-methyltetralin	CC1CCC2=CC=CC=C2C1
cycloaromatic	12	2-ethyltetralin	CCC1CCC2=CC=CC=C2C1
cycloaromatic	13	2-propyltetralin	CCCC1CCC2=CC=CC=C2C1
cycloaromatic	14	2-butyltetralin	CCCCC1CCC2=CC=CC=C2C1
cycloaromatic	15	2-pentyltetralin	CCCCCC1CCC2=CC=CC=C2C1
isoalkane	7	2-methylhexane	CC(C)CCCC
isoalkane	8	2-methylheptane	CC(C)CCCCC
isoalkane	9	2-methyloctane	CC(C)CCCCCC
isoalkane	10	2-methylnonane	CC(C)CCCCCCC
isoalkane	11	2-methyldecane	CC(C)CCCCCCCC
isoalkane	12	2-methylundecane	CC(C)CCCCCCCCC
isoalkane	13	2-methyldodecane	CC(C)CCCCCCCCCC
isoalkane	14	2-methyltridecane	CC(C)CCCCCCCCCCC
isoalkane	15	2-methyltetradecane	CC(C)CCCCCCCCCCCC
isoalkane	16	2-methylpentadecane	CC(C)CCCCCCCCCCCCC
isoalkane	17	2-methylhexadecane	CC(C)CCCCCCCCCCCCCC
isoalkane	18	2-methylheptadecane	CC(C)CCCCCCCCCCCCCCC
isoalkane	19	2-methyloctadecane	CC(C)CCCCCCCCCCCCCCCC
isoalkane	20	2-methylnonadecane	CC(C)CCCCCCCCCCCCCCCCC
isoalkane	21	2-methylicosane	CC(C)CCCCCCCCCCCCCCCCCC
isoalkane	22	2-methylhenicosane	CC(C)CCCCCCCCCCCCCCCCCCC
isoalkane	23	2-methyldocosane	CC(C)CCCCCCCCCCCCCCCCCCCC
isoalkane	24	2-methyltricosane	CC(C)CCCCCCCCCCCCCCCCCCCCC
n-alkane	7	n-heptane	CCCCCCC
n-alkane	8	n-octane	CCCCCCCC
n-alkane	9	n-nonane	CCCCCCCCC
n-alkane	10	n-decane	CCCCCCCCCC
n-alkane	11	n-undecane	CCCCCCCCCCC
n-alkane	12	n-dodecane	CCCCCCCCCCCC
n-alkane	13	n-tridecane	CCCCCCCCCCCCC
n-alkane	14	n-tetradecane	CCCCCCCCCCCCCC
n-alkane	15	n-pentadecane	CCCCCCCCCCCCCCC
n-alkane	16	n-hexadecane	CCCCCCCCCCCCCCCC
n-alkane	17	n-heptadecane	CCCCCCCCCCCCCCCCC
n-alkane	18	n-octadecane	CCCCCCCCCCCCCCCCCC
n-alkane	19	n-nonadecane	CCCCCCCCCCCCCCCCCCC
n-alkane	20	n-icosane	CCCCCCCCCCCCCCCCCCCC
n-alkane	21	n-henicosane	CCCCCCCCCCCCCCCCCCCCC
n-alkane	22	n-docosane	CCCCCCCCCCCCCCCCCCCCCC
n-alkane	23	n-tricosane	CCCCCCCCCCCCCCCCCCCCCCC
monocycloalkane	7	methylcyclohexane	CC1CCCCC1
monocycloalkane	8	ethylcyclohexane	CCC1CCCCC1
monocycloalkane	9	propylcyclohexane	CCCC1CCCCC1
monocycloalkane	10	butylcyclohexane	CCCCC1CCCCC1
monocycloalkane	11	pentylcyclohexane	CCCCCC1CCCCC1
monocycloalkane	12	hexylcyclohexane	CCCCCCC1CCCCC1
monocycloalkane	13	heptylcyclohexane	CCCCCCCC1CCCCC1
monocycloalkane	14	octylcyclohexane	CCCCCCCCC1CCCCC1
monocycloalkane	15	nonylcyclohexane	CCCCCCCCCC1CCCCC1
monocycloalkane	16	decylcyclohexane	CCCCCCCCCCC1CCCCC1
monocycloalkane	17	undecylcyclohexane	CCCCCCCCCCCC1CCCCC1
monocycloalkane	18	dodecylcyclohexane	CCCCCCCCCCCCC1CCCCC1
monocycloalkane	19	tridecylcyclohexane	CCCCCCCCCCCCCC1CCCCC1
dicycloalkane	8	octahydropentalene	C1CC2CCCC2C1
dicycloalkane	9	hydrindane	C1CCC2CCCC2C1
dicycloalkane	10	decalin	C1CCC2CCCCC2C1
dicycloalkane	11	2-methyldecalin	CC1CCC2CCCCC2C1
dicycloalkane	12	2-ethyldecalin	CCC1CCC2CCCCC2C1
dicycloalkane	13	2-propyldecalin	CCCC1CCC2CCCCC2C1
dicycloalkane	14	2-butyldecalin	CCCCC1CCC2CCCCC2C1
dicycloalkane	15	2-pentyldecalin	CCCCCC1CCC2CCCCC2C1
dicycloalkane	16	2-hexyldecalin	CCCCCCC1CCC2CCCCC2C1
dicycloalkane	17	2-heptyldecalin	CCCCCCCC1CCC2CCCCC2C1
tricycloalkane	10	tricyclo[5.3.0.0~2,6~]decane	C1CC2C(C1)C1CCCC21
tricycloalkane	11	decahydro-1H-cyclopenta[a]pentalene	C1CC2CC3CCCC3C2C1
tricycloalkane	12	perhydro-s-indacene	C1CC2CC3CCCC3CC2C1
tricycloalkane	13	perhydrofluorene	C1CCC2C(C1)CC1CCCCC12
tricycloalkane	14	perhydroanthracene	C1CCC2CC3CCCCC3CC2C1
alkene	10	1-decene	CCCCCCCCC=C
alkene	12	1-dodecene	CCCCCCCCCCC=C
alkene	14	1-tetradecene	CCCCCCCCCCCCC=C
alkene	16	1-hexadecene	CCCCCCCCCCCCCCC=C

References

[1]

Leonidas Constantinou and Rafiqul Gani. New group contribution method for estimating properties of pure compounds. AIChE Journal, 40(10):1697–1710, October 1994. URL: https://aiche.onlinelibrary.wiley.com/doi/10.1002/aic.690401011 (visited on 2024-07-08), doi:10.1002/aic.690401011.

[2]

Leonidas Constantinou, Rafiqul Gani, and John P. O’Connell. Estimation of the acentric factor and the liquid molar volume at 298 K using a new group contribution method. Fluid Phase Equilibria, 103(1):11–22, January 1995. URL: https://linkinghub.elsevier.com/retrieve/pii/037838129402593P (visited on 2024-07-08), doi:10.1016/0378-3812(94)02593-P.

[3]

Yash Nannoolal, Jürgen Rarey, and Deresh Ramjugernath. Estimation of pure component properties. Part 4: Estimation of the saturated liquid viscosity of non-electrolyte organic compounds via group contributions and group interactions. Fluid Phase Equilibria, 281(2):97–119, July 2009. URL: https://linkinghub.elsevier.com/retrieve/pii/S0378381209000624 (visited on 2026-10-19), doi:10.1016/j.fluid.2009.02.016.