1,3,5-Hexatriene
- Formula: C6H8
- Molecular weight: 80.1277
- IUPAC Standard InChI: InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
- IUPAC Standard InChIKey: AFVDZBIIBXWASR-UHFFFAOYSA-N
- CAS Registry Number: 2235-12-3
- 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:
- Other names: Hexa-1,3,5-triene; Hexatriene; Divinylethylene; hexa-1,3,5-triene, mixed isomers
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Phase change data
Go To: Top, 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.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 353. ± 3. | K | AVG | N/A | Average of 14 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 261.45 | K | N/A | Woods and Schwartzman, 1948 | Uncertainty assigned by TRC = 0.3 K; TRC |
Gas phase ion energetics data
Go To: Top, Phase change 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.
Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H8+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 8.42 ± 0.05 | EI | Franklin and Carroll, 1969 |
| 8.27 ± 0.05 | S | Price, 1946 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C4H2+ | 16.46 ± 0.15 | C2H2+2H2 | EI | Franklin and Carroll, 1969 | |
| C4H3+ | 16.54 ± 0.15 | C2H2+H2+H? | EI | Franklin and Carroll, 1969 | |
| C4H4+ | 12.82 ± 0.10 | C2H2+H2 | EI | Franklin and Carroll, 1969 | |
| C4H5+ | 13.60 ± 0.10 | C2H2+H | EI | Franklin and Carroll, 1969 | |
| C4H6+ | 12.25 ± 0.30 | C2H2 | EI | Franklin and Carroll, 1969 | |
| C5H3+ | 14.95 ± 0.15 | CH3+H2? | EI | Franklin and Carroll, 1969 | |
| C5H5+ | 12.25 ± 0.10 | CH3 | EI | Franklin and Carroll, 1969 | |
| C6H5+ | 13.11 ± 0.10 | H2+H | EI | Franklin and Carroll, 1969 | |
| C6H6+ | 10.77 ± 0.10 | H2 | EI | Franklin and Carroll, 1969 | |
| C6H7+ | 9.96 ± 0.15 | H | EI | Franklin and Carroll, 1969 |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, 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: 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. |
|---|---|
| NIST MS number | 411 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Woods and Schwartzman, 1948
Woods, G.F.; Schwartzman, L.H.,
1,3,5-Hexatriene,
J. Am. Chem. Soc., 1948, 70, 3394. [all data]
Franklin and Carroll, 1969
Franklin, J.L.; Carroll, S.R.,
Effect of molecular structure on ionic decomposition. II. An electron-impact study of 1,3-and 1,4-cyclohexadiene and 1,3,5-hexatriene,
J. Am. Chem. Soc., 1969, 91, 6564. [all data]
Price, 1946
Price, W.C.,
The absorption spectra of hexatriene and divinyl acetylene in the vacuum ultraviolet,
Proc. Roy. Soc. (London) Al, 1946, 85, 182. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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