Benzene, (2-methylpropyl)-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N
- CAS Registry Number: 538-93-2
- 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: Benzene, isobutyl-; Isobutylbenzene; 2-Methyl-1-phenylpropane; (2-Methylpropyl)benzene; i-Butylbenzene; 1-Phenylisobutane; 1-Phenyl-2-methylpropane
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Gas 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 |
---|---|---|---|---|---|
ΔfH°gas | -21.5 ± 1.4 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 |
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
+ vinylxylene =
By formula: H2 + vinylxylene = C10H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -107.5 ± 1.7 | kJ/mol | Chyd | Abboud, Jimenez, et al., 1995 | liquid phase; solvent: Hyrocarbon; Like gas phase |
By formula: H2 + C10H12 = C10H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -119. ± 0.8 | kJ/mol | Chyd | Rogers and McLafferty, 1971 | liquid phase; solvent: Hydrocarbon |
Gas phase ion energetics 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.68 | EI | McLoughlin, Morrison, et al., 1979 | LLK |
8.69 ± 0.01 | PI | Price, Bralsford, et al., 1959 | RDSH |
8.71 ± 0.05 | PE | Nagy-Felsobuki and Peel, 1979 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C7H7+ | 9.99 | C3H7 | EI | McLoughlin, Morrison, et al., 1979 | LLK |
C7H8+ | 9.76 ± 0.04 | C3H6 | PI | McLoughlin, Morrison, et al., 1978 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Abboud, Jimenez, et al., 1995
Abboud, J.-L.M.; Jimenez, P.; Roux, M.V.; Turrion, C.; Lopez-Mardomingo, C.; Podosenin, A.; Rogers, D.W.; Liebman, J.F.,
Interrelations of the energetics of amides and alkenes: enthalpies of formation of N,N-dimethyl dertivatives of pivalamide, 1-adamantylcarboxamide and benzamide, and of styrene and its a-, trans-β- and β,β-methylated derivates,
J. Phys. Org. Chem., 1995, 8, 15-25. [all data]
Rogers and McLafferty, 1971
Rogers, D.W.; McLafferty, F.J.,
A new hydrogen calorimeter. Heats of hydrogenation of allyl and vinyl unsaturation adjacent to a ring,
Tetrahedron, 1971, 27, 3765-3775. [all data]
McLoughlin, Morrison, et al., 1979
McLoughlin, R.G.; Morrison, J.D.; Traeger, J.C.,
Photoionization of the C-1 - C-4 monosubstituted alkyl benzenes: Thermochemistry of [C7H7]+ and [C8H9]+ formation,
Org. Mass Spectrom., 1979, 14, 104. [all data]
Price, Bralsford, et al., 1959
Price, W.C.; Bralsford, R.; Harris, P.V.; Ridley, R.G.,
Ultra-violet spectra and ionization potentials of hydrocarbon molecules,
Spectrochim. Acta, 1959, 14, 45. [all data]
Nagy-Felsobuki and Peel, 1979
Nagy-Felsobuki, E.; Peel, J.B.,
Photoelectron spectroscopic studies of the butylbenzenes,
J. Electron Spectrosc. Relat. Phenom., 1979, 16, 397. [all data]
McLoughlin, Morrison, et al., 1978
McLoughlin, R.G.; Morrison, J.D.; Traeger, J.C.,
A photoionization study of the [C7H8]+ ion formed from some monosubstituted alkyl benzenes,
Org. Mass Spectrom., 1978, 13, 483. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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