Benzene, 1,4-bis(1,1-dimethylethyl)-
- Formula: C14H22
- Molecular weight: 190.3245
- IUPAC Standard InChIKey: OOWNNCMFKFBNOF-UHFFFAOYSA-N
- CAS Registry Number: 1012-72-2
- 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, p-di-tert-butyl-; p-Di-tert-butylbenzene; 1,4-Di-tert-butylbenzene; Benzene, 1,4-bis-(tert-butyl)
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
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
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Individual Reactions
By formula: C18H30 + C10H14 = C14H22 + C14H22
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1.0 ± 1.1 | kJ/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC |
By formula: C14H22 = C14H22
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1.48 ± 0.33 | kJ/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC |
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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 |
---|---|---|---|
8.24 ± 0.02 | EI | Orlov, Misharev, et al., 1986 | LBLHLM |
8.11 | PE | Baidin, Misharev, et al., 1985 | LBLHLM |
8.30 | PE | Bock, Kaim, et al., 1978 | LLK |
8.74 ± 0.07 | EI | Arnett, Sanda, et al., 1967 | RDSH |
8.31 | PE | Baidin, Misharev, et al., 1985 | Vertical value; LBLHLM |
8.28 | PE | Howell, Goncalves, et al., 1984 | Vertical value; LBLHLM |
8.40 | PE | Kaim, Tesmann, et al., 1980 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C13H19+ | 9.5 ± 0.1 | CH3 | EI | Orlov, Misharev, et al., 1986 | LBLHLM |
C13H19+ | 11.69 ± 0.07 | CH3 | EI | Arnett, Sanda, et al., 1967 | RDSH |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 114167 |
UV/Visible spectrum
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | Lang (editor), 1967 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 19127 |
Instrument | Spekromom 201 |
Melting point | 78 |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Nesterova, Verevkin, et al., 1984
Nesterova, T.N.; Verevkin, S.R.; Karaseva, S.Ya.; Rozhnov, A.M.; Tsvetkov, V.F.,
The equilibria in the interconversions of t-butylbenzenes,
Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 297-298. [all data]
Orlov, Misharev, et al., 1986
Orlov, V.; Misharev, A.; Takhistox, V.,
Determination of the enthalpy of formation of para-substituted α,α-dimethyl cations in the gas phase,
Izv. Akad. Nauk SSSR Ser. Khim., 1986, 9, 2006. [all data]
Baidin, Misharev, et al., 1985
Baidin, V.N.; Misharev, A.D.; Takhistov, V.V.,
Effect of alkyl substituents on the ionization potentials of halogenobenzenes,
Zh. Org. Khim., 1985, 21, 817. [all data]
Bock, Kaim, et al., 1978
Bock, H.; Kaim, W.; Rohwer, H.E.,
Die hyperkonjugative Stabilisierung von p-Xylol-Radikalkationen durch (H3C)3Si-Substituenten,
Chem. Ber., 1978, 111, 3573. [all data]
Arnett, Sanda, et al., 1967
Arnett, E.M.; Sanda, J.C.; Bollinger, J.M.; Barber, M.,
Crowded benzenes. VI. The strain energy in o-di-tbutylbenzenes,
J. Am. Chem. Soc., 1967, 89, 5389. [all data]
Howell, Goncalves, et al., 1984
Howell, J.O.; Goncalves, J.M.; Amatore, C.; Klasinc, L.; Wightman, R.M.; Kochi, J.K.,
Electron transfer from aromatic hydrocarbons and their π-complexes with metals. Comparison of the standard oxidation potentials and vertical ionization potentials,
J. Am. Chem. Soc., 1984, 106, 3968. [all data]
Kaim, Tesmann, et al., 1980
Kaim, W.; Tesmann, H.; Bock, H.,
Me3C-, Me3Si-, Me3Ge-, Me3Sn- und Me3Pb-substituierte benzol- und naphthalin-derivate und ihre radikalanionen,
Chem. Ber., 1980, 113, 3221. [all data]
Lang (editor), 1967
Lang (editor), L.,
Absorption Spectra in the Ultraviolet and Visible Region, 1967, 8, 63. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
AE Appearance energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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