(E,E)-2,4-Hexadiene, 3,4-dimethyl-
- Formula: C8H14
- Molecular weight: 110.1968
- IUPAC Standard InChI: InChI=1S/C8H14/c1-5-7(3)8(4)6-2/h5-6H,1-4H3/b7-5+,8-6+
- IUPAC Standard InChIKey: PBGBMQLUDCDJQJ-KQQUZDAGSA-N
- CAS Registry Number: 18265-39-9
- 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. - Stereoisomers:
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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 | -0.54 | kcal/mol | Chyd | Roth, Lennartz, et al., 1988 |
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 | 407.15 | K | N/A | Reeve and Reichel, 1972 | Uncertainty assigned by TRC = 1.5 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
2 +
=
By formula: 2H2 + C8H14 = C8H18
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -49.98 ± 0.08 | kcal/mol | Chyd | Roth, Lennartz, et al., 1988 | liquid phase; solvent: Isooctane |
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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.8 | PE | Honegger, Zhong-zhi, et al., 1984 | LBLHLM |
References
Go To: Top, Gas phase thermochemistry data, Phase change 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.
Roth, Lennartz, et al., 1988
Roth, W.R.; Lennartz, H-W.; Doering, W.v.E.; Dolbier, W.R., Jr.; Schmidhauser, J.C.,
Thermochemistry of the "orthogonal" butadienes (Z,Z)-3,4-dimethylhexa-2,4-diene and 2,3-di-tert-butylbuta-1,3-diene,
J. Am. Chem. Soc., 1988, 110, 1883-1889. [all data]
Reeve and Reichel, 1972
Reeve, W.; Reichel, D.M.,
Dehydration of 3,4-Dimethyl-3-hexanediol to the Six Possible C8H14 Dienes and Proof of Structure of the Substituted Btadienes,
J. Org. Chem., 1972, 37, 68. [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
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- Symbols used in this document:
Tboil Boiling point 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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