1,2,4-Pentatriene
- Formula: C5H6
- Molecular weight: 66.1011
- IUPAC Standard InChI: InChI=1S/C5H6/c1-3-5-4-2/h3,5H,1-2H2
- IUPAC Standard InChIKey: FNQQBQSISCLVNQ-UHFFFAOYSA-N
- CAS Registry Number: 10563-01-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 11.50 | 100. | Klaboe P., 1974 | |
| 16.68 | 200. | ||
| 22.27 | 300. | ||
| 27.531 | 400. | ||
| 32.029 | 500. | ||
| 35.801 | 600. | ||
| 38.960 | 700. | ||
| 41.649 | 800. | ||
| 43.960 | 900. | ||
| 45.949 | 1000. |
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
=
By formula: C5H6 = C5H6
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.9 ± 0.6 | kcal/mol | Eqk | Roth, Hopf, et al., 1994 | gas phase; At 490 K |
| ΔrH° | -0.87 | kcal/mol | Eqk | Pasto and Kong, 1989 | liquid phase |
=
By formula: C5H6 = C5H6
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.3 ± 1.9 | kcal/mol | Eqk | Roth, Hopf, et al., 1994 | gas phase; At 959 K |
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C5H6+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.88 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
| 8.88 | PE | Bischof, Gleiter, et al., 1975 | LLK |
| 8.88 | PE | Bischof, Gleiter, et al., 1975 | Vertical value; LLK |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Klaboe P., 1974
Klaboe P.,
The vibrational spectra and molecular structure of 1,2,4-pentatriene (vinylallene),
Spectrochim. Acta, 1974, A30, 1527-1543. [all data]
Roth, Hopf, et al., 1994
Roth, W.R.; Hopf, H.; Horn, C.,
Propargyl-Stabilisierungsenergie,
Chem. Ber., 1994, 127, 1781-1795. [all data]
Pasto and Kong, 1989
Pasto, D.J.; Kong, W.,
Study of the substituted vinylallene-methylenecyclobutene electrocyclic equilibria. Comparison with the butadiene-cyclobutene and bisallene-bismethylenecyclobutene electrocyclic equilibria,
J. Org. Chem., 1989, 54, 4028-4033. [all data]
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
Bischof, Gleiter, et al., 1975
Bischof, P.; Gleiter, R.; Hopf, H.; Lenich, F.T.,
Photoelectron spectra of open chain C6H6 isomers,
J. Am. Chem. Soc., 1975, 97, 5467. [all data]
Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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