1,3-Butadiene, 2,3-di(tert-butyl)-
- Formula: C12H22
- Molecular weight: 166.3031
- IUPAC Standard InChI: InChI=1S/C12H22/c1-9(11(3,4)5)10(2)12(6,7)8/h1-2H2,3-8H3
- IUPAC Standard InChIKey: XOJJYBDDNRTSIT-UHFFFAOYSA-N
- CAS Registry Number: 3378-20-9
- Chemical structure:
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Gas 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°gas | -71.00 | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 |
Gas phase ion energetics data
Go To: Top, Gas 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.5 | PE | Honegger, Zhong-zhi, et al., 1984 | LBLHLM |
| 9.0 | PE | Honegger, Zhong-zhi, et al., 1984 | Vertical value; LBLHLM |
References
Go To: Top, Gas 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.
Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R.,
Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld,
Chem. Ber., 1991, 124, 2499-2521. [all data]
Honegger, Zhong-zhi, et al., 1984
Honegger, E.; Zhong-zhi, Y.; Heilbronner, E.; Doering, W.V.E.; Schmidhauser, J.C.,
Photoelectron-spectroscopic characterization of 3,4-dimethyl-2,4-hexadienes,
Helv. Chim. Acta, 1984, 67, 640. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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