Benzene, 1-ethyl-2-methyl-

Formula: C₉H₁₂
Molecular weight: 120.1916
IUPAC Standard InChI: InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
IUPAC Standard InChIKey: HYFLWBNQFMXCPA-UHFFFAOYSA-N
CAS Registry Number: 611-14-3
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, o-ethyl-; o-Ethylmethylbenzene; o-Ethyltoluene; o-Methylethylbenzene; 1-Ethyl-2-methylbenzene; 1-Methyl-2-ethylbenzene; 2-Ethyltoluene; ortho-Ethyltoluene; 1,2-Methylethylbenzene; 2-Ethylmethylbenzene; Toluene, 2-ethyl-; 2-Methyl-1-ethylbenzene; NSC 405731; 2-ethyl-3-methylbenzene
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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	1.2 ± 1.2	kJ/mol	Ccb	Prosen, Gilmont, 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	-46.5 ± 1.1	kJ/mol	Ccb	Prosen, Gilmont, et al., 1945	Hf by Prosen, Johnson, et al., 1946
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-5210.17 ± 0.96	kJ/mol	Ccb	Prosen, Gilmont, et al., 1945	Hf by Prosen, Johnson, et al., 1946; Corresponding Δ_fHº_liquid = -46.40 kJ/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.

Quantity	Value	Units	Method	Reference	Comment
T_boil	438.3 ± 0.3	K	AVG	N/A	Average of 18 out of 23 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	190. ± 6.	K	AVG	N/A	Average of 13 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	46.9	kJ/mol	N/A	Ru«7825»icka, Zábranský, et al., 1994	AC
Δ_vapH°	47.7	kJ/mol	N/A	Reid, 1972	AC
Δ_vapH°	47.7	kJ/mol	N/A	Prosen, Gilmont, et al., 1945	DRB

Reduced pressure boiling point

T_boil (K)	Pressure (bar)	Reference	Comment
335.5	0.027	Weast and Grasselli, 1989	BS

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
43.6	368.	A	Stephenson and Malanowski, 1987	Based on data from 353. to 443. K. See also Forziati, Norris, et al., 1949.; AC

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)

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Temperature (K)	A	B	C	Reference
354.30 to 439.32	4.12804	1535.374	-65.8	Forziati, Norris, et al., 1949, 2

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
0.23		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.24		L	N/A

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Notes

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]

Ru«7825»icka, Zábranský, et al., 1994
Ru«7825»icka, Vlastimil; Zábranský, Milan; Ru«7825»icka, Kvetoslav; Majer, Vladimír, Vapor pressures for a group of high-boiling alkylbenzenes under environmental conditions, Thermochimica Acta, 1994, 245, 121-144, https://doi.org/10.1016/0040-6031(94)85073-9 . [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [all data]

Notes

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Symbols used in this document:

T_boil	Boiling point
T_fus	Fusion (melting) point
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
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_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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