Benzene, (1-ethylbutyl)-
- Formula: C12H18
- Molecular weight: 162.2713
- IUPAC Standard InChI: InChI=1S/C12H18/c1-3-8-11(4-2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
- IUPAC Standard InChIKey: SLVCCWGFGQVDMN-UHFFFAOYSA-N
- CAS Registry Number: 4468-42-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Hexane, 3-phenyl-; 3-Phenylhexane; (3-Hexyl)benzene; (1-Ethylbutyl)benzene
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Condensed phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°liquid | -6757. | kJ/mol | Ccb | Lamberti and Wise, 1953 | Corresponding ΔfHºliquid = -536. kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 481.4 | K | N/A | Lamberti and Wise, 1953, 2 | Uncertainty assigned by TRC = 0.2 K |
| Tboil | 474.9 | K | N/A | Gilman and Meals, 1943 | Uncertainty assigned by TRC = 4. K |
| Tboil | 483. | K | N/A | Huston and Kaye, 1942 | Uncertainty assigned by TRC = 2. K |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 217.78 | K | N/A | Lamberti and Wise, 1953, 2 | Uncertainty assigned by TRC = 0.2 K |
Reaction thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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
=
By formula: C12H18 = C12H18
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.30 ± 0.70 | kJ/mol | Eqk | Pimerzin, Nesterova, et al., 1986 | liquid phase |
| ΔrH° | -0.30 ± 0.07 | kJ/mol | Eqk | Pimerzin, Nesterova, et al., 1985 | liquid phase; AlCl3 |
| ΔrH° | -0.30 ± 0.07 | kJ/mol | Eqk | Nesterova, Pimerzin, et al., 1984 | liquid phase; At 325.0 K, see Pimerzin, Nesterova, et al., 1985, see Pimerzin, Nesterova, et al., 1986 |
Gas Chromatography
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 90. | 1352.4 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 90. | 1352. | Sutter, Peterson, et al., 1997 |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lamberti and Wise, 1953
Lamberti, J.M.; Wise, P.H.,
Synthesis and physical properties of some C12 and C13 phenylalkane and cyclohexylalkane hydrocarbons,
J. Am. Chem. Soc., 1953, 75, 4787-4789. [all data]
Lamberti and Wise, 1953, 2
Lamberti, J.M.; Wise, P.H.,
Synthesis and Physical Properties of Some C11 ANd C12 Phenylalkane and Cyclohexylalkane Hydrocarbons,
J. Am. Chem. Soc., 1953, 75, 4787. [all data]
Gilman and Meals, 1943
Gilman, H.; Meals, R.N.,
Rearrangements in the Friedel-Crafts Alkylation of Benzene,
J. Org. Chem., 1943, 8, 126. [all data]
Huston and Kaye, 1942
Huston, R.C.; Kaye, I.A.,
The condensation of some secondary aliphatic alcohols with benzene in the presence of aluminum chloride,
J. Am. Chem. Soc., 1942, 64, 1576-80. [all data]
Pimerzin, Nesterova, et al., 1986
Pimerzin, A.A.; Nesterova, T.N.; Rozhnov, A.M.,
Equilibria of isomeric transformations and relations between thermodynamic properties of secondary alkylbenzenes,
J. Chem. Thermodyn., 1986, 17, 641-648. [all data]
Pimerzin, Nesterova, et al., 1985
Pimerzin, a.A.; Nesterova, T.N.; Rozhnov, A.M.,
Equilibria of isomeric transformations and relations between thermodynamic properties of secondary alkylbenzenes,
J. Chem. Thermodyn., 1985, 17, 641-648. [all data]
Nesterova, Pimerzin, et al., 1984
Nesterova, T.N.; Pimerzin, A.A.; Rozhnov, A.M.; Roshchupkina, I.Ya.,
Thermodynamics of aromatic hydrocarbons,
Probl. Kalorim. Khim. Termodin., Dokl. Vses. Konf., 10th, 1984, 1, 225-227. [all data]
Döring, Estel, et al., 1974
Döring, C.E.; Estel, D.; Fischer, R.,
Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten,
J. Prakt. Chem., 1974, 316, 1, 1-12, https://doi.org/10.1002/prac.19743160102
. [all data]
Sutter, Peterson, et al., 1997
Sutter, J.M.; Peterson, T.A.; Jurs, P.C.,
Prediction of gas chromatographic retention indices of alkylbenzenes,
Anal. Chim. Acta., 1997, 342, 2-3, 113-122, https://doi.org/10.1016/S0003-2670(96)00578-8
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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