trans-1-Phenyl-3,3-dimethyl-but-1-ene
- Formula: C12H16
- Molecular weight: 160.2554
- IUPAC Standard InChI: InChI=1S/C12H16/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
- IUPAC Standard InChIKey: DXIJHCSGLOHNES-MDZDMXLPSA-N
- CAS Registry Number: 3846-66-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Condensed phase thermochemistry data
Go To: Top, Gas phase ion energetics data, 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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -22.6 ± 4.1 | kJ/mol | Ccb | Yates and McDonald, 1973 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -6986.2 ± 4.1 | kJ/mol | Ccb | Yates and McDonald, 1973 | Corresponding ΔfHºliquid = -22.6 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, References, Notes
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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.9 | PE | Kobayashi, Arai, et al., 1981 | LLK |
| 7.80 ± 0.04 | EI | Benito, Seidl, et al., 1973 | LLK |
| 8.18 | PE | Kobayashi, Arai, et al., 1981 | Vertical value; LLK |
References
Go To: Top, Condensed phase 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.
Yates and McDonald, 1973
Yates, K.; McDonald, R.S.,
Kinetics and mechanisms of electrophilic addition. II. A thermochemical-kinetic approach to transition-state structure,
J. Org. Chem., 1973, 38, 2465-2478. [all data]
Kobayashi, Arai, et al., 1981
Kobayashi, T.; Arai, T.; Sakuragi, H.; Tokumaru, K.; Utsunomiya, C.,
A new nethod for conformational analysis by photoelectron spectroscopy with application to alkyl-substituted styrenes,
Bull. Chem. Soc. Jpn., 1981, 54, 1658. [all data]
Benito, Seidl, et al., 1973
Benito, I.; Seidl, H.; Bock, H.,
Efectos electronicos y estericos de sustituyentes alquilicos y silicicos sobre el sistema electronico π del estireno,
Rev. Fac. Cienc. Univ. Oviedo, 1973, 14, 95. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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