Toluene

Formula: C₇H₈
Molecular weight: 92.1384
IUPAC Standard InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
IUPAC Standard InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
CAS Registry Number: 108-88-3
Chemical structure:
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Isotopologues:
- Toluene-D3
- Toluene-D8
Other names: Benzene, methyl; Methacide; Methylbenzene; Methylbenzol; Phenylmethane; Antisal 1a; Toluol; Methane, phenyl-; NCI-C07272; Tolueen; Toluen; Toluolo; Rcra waste number U220; Tolu-sol; UN 1294; Dracyl; Monomethyl benzene; CP 25; NSC 406333; methylbenzene (toluene)
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	12.0 ± 0.26	kcal/mol	Review	Roux, Temprado, et al., 2008	There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB
Δ_fH°_gas	11.95 ± 0.15	kcal/mol	Ccb	Prosen, Gilmont, et al., 1945	Hf by Prosen, Johnson, et al., 1946; ALS
Δ_fH°_gas	11.5	kcal/mol	N/A	Schmidlin, 1906	Value computed using Δ_fH_liquid° value of 10.0 kj/mol from Schmidlin, 1906 and Δ_vapH° value of 38.0 kj/mol from Prosen, Gilmont, et al., 1945.; DRB

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
16.69	200.	Draeger, 1985	Recommended values agree better with experimental heat capacities than results of calculation [ Chao J., 1984]. All other statistically calculated values [ Pitzer K.S., 1943, Taylor W.J., 1946, Scott D.W., 1962] are in close agreement with selected ones, except for high temperatures.; GT
22.63	273.15
24.78 ± 0.1	298.15
24.95	300.
33.44	400.
40.82	500.
46.89	600.
51.86	700.
56.00	800.
59.49	900.
62.43	1000.
64.96	1100.
67.11	1200.
68.95	1300.
70.55	1400.
71.94	1500.

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
31.090 ± 0.062	371.20	Scott D.W., 1962	Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Taylor W.J., 1946.; GT
33.51	390.
32.80 ± 0.30	393.
33.191 ± 0.065	396.20
34.99	410.
35.650 ± 0.072	427.20
35.70 ± 0.40	428.
38.320 ± 0.076	462.20
38.00 ± 0.40	463.
40.980 ± 0.081	500.20

References

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Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y., Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]

Prosen, Gilmont, et al., 1945
Prosen, E.J.; Gilmont, R.; Rossini, F.D., Heats of combustion of benzene, toluene, ethyl-benzene, o-xylene, m-xylene, p-xylene, n-propylbenzene, and styrene, J. Res. NBS, 1945, 34, 65-70. [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]

Schmidlin, 1906
Schmidlin, M.J., Recherches chimiques et thermochimiques sur la constitution des rosanilines, Ann. Chim. Phys., 1906, 1, 195-256. [all data]

Draeger, 1985
Draeger, J.A., The methylbenzenes II. Fundamental vibrational shifts, statistical thermodynamic functions, and properties of formation, J. Chem. Thermodyn., 1985, 17, 263-275. [all data]

Chao J., 1984
Chao J., Chemical thermodynamic properties of toluene, o-, m- and p-xylenes, Thermochim. Acta, 1984, 72, 323-334. [all data]

Pitzer K.S., 1943
Pitzer K.S., The thermodynamics and molecular structure of benzene and its methyl derivatives, J. Am. Chem. Soc., 1943, 65, 803-829. [all data]

Taylor W.J., 1946
Taylor W.J., Heats, equilibrium constants, and free energies of formation of the alkylbenzenes, J. Res. Nat. Bur. Stand., 1946, 37, 95-122. [all data]

Scott D.W., 1962
Scott D.W., Toluene: thermodynamic properties, molecular vibrations, and internal rotation, J. Phys. Chem., 1962, 66, 911-914. [all data]

Montgomery J.B., 1942
Montgomery J.B., The heat capacity of organic vapors. IV. Benzene, fluorobenzene, toluene, cyclohexane, methylcyclohexane and cyclohexene, J. Am. Chem. Soc., 1942, 64, 2375-2377. [all data]

Notes

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Symbols used in this document:

C_p,gas Constant pressure heat capacity of gas

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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C_p,gas	Constant pressure heat capacity of gas
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions