Benzene, 1-ethyl-4-methyl-

Formula: C₉H₁₂
Molecular weight: 120.1916
IUPAC Standard InChI: InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
IUPAC Standard InChIKey: JRLPEMVDPFPYPJ-UHFFFAOYSA-N
CAS Registry Number: 622-96-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Toluene, p-ethyl-; p-Ethylmethylbenzene; p-Ethyltoluene; p-Methylethylbenzene; 1-Ethyl-4-methylbenzene; 1-Methyl-4-ethylbenzene; 4-Ethyltoluene; 4-Methylethylbenzene; para-Ethyltoluene; Benzene, 1-methyl-4-ethyl-; 1,4-Methylethylbenzene; NSC 74177; 4-ethylmethylbenzene
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Gas phase thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-0.78 ± 0.35	kcal/mol	Ccb	Johnson, Prosen, et al., 1945	Hf by Prosen, Johnson, et al., 1946

Condensed phase thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-11.92 ± 0.34	kcal/mol	Ccb	Johnson, Prosen, et al., 1945	Hf by Prosen, Johnson, et al., 1946
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-1244.45 ± 0.32	kcal/mol	Ccb	Johnson, Prosen, et al., 1945	Hf by Prosen, Johnson, et al., 1946; Corresponding Δ_fHº_liquid = -11.90 kcal/mol (simple calculation by NIST; no Washburn corrections)

Reaction thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

3 + Benzene, 1-ethyl-4-methyl- =

By formula: 3H₂ + C₉H₁₂ = C₉H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-45.7	kcal/mol	Eqk	Miki, 1975	gas phase; GC

3 + Benzene, 1-ethyl-4-methyl- =

By formula: 3H₂ + C₉H₁₂ = C₉H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-46.8	kcal/mol	Eqk	Miki, 1975	gas phase; GC

Gas phase ion energetics data

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Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₉H₁₂⁺ (ion structure unspecified)

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₆H₇⁺	15.3	?	EI	Harrison, Haynes, et al., 1965
C₈H₉⁺	11.2 ± 0.1	CH₃	EI	Meyer, Haynes, et al., 1965

References

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Johnson, Prosen, et al., 1945
Johnson, W.H.; Prosen, E.J.; Rossini, F.D., Heats of combustion and isomerization of the eight C₉H₁₂ alkylbenzenes, J. Res. NBS, 1945, 35, 141-146. [all data]

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of combustion and formation at 25°C of the alkylbenzenes through C₁₀H₁₄, and of the higher normal monoalkylbenzenes, J. Res. NBS, 1946, 36, 455-461. [all data]

Miki, 1975
Miki, Y., The thermodynamic properties of C₉H₁₈ naphthenes. I. The determination of the equilibrium constants of the hydrogenation of propyl- and isopropylbenzene and ethyltoluenes, Bull. Chem. Soc. Jpn., 1975, 48, 201-208. [all data]

Harrison, Haynes, et al., 1965
Harrison, A.G.; Haynes, P.; McLean, S.; Meyer, F., The mass spectra of methyl-substituted cyclopentadienes, J. Am. Chem. Soc., 1965, 87, 5099. [all data]

Meyer, Haynes, et al., 1965
Meyer, F.; Haynes, P.; McLean, S.; Harrison, A.G., An electron impact study of some C₈H₁₀ isomers, Can. J. Chem., 1965, 43, 211. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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