1,2,3-Butatriene
- Formula: C4H4
- Molecular weight: 52.0746
- IUPAC Standard InChI: InChI=1S/C4H4/c1-3-4-2/h1-2H2
- IUPAC Standard InChIKey: WHVXVDDUYCELKP-UHFFFAOYSA-N
- CAS Registry Number: 2873-50-9
- Chemical structure:
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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 (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 81.3 ± 1.4 | 298.15 | Joshi R.M., 1970 | It is possible that calculated values are overestimated. According to group additivity estimations [ Dorofeeva O.V., 1997], S(298.15 K)=260-270 J/mol*K and Cp(298.15 K)=75 J/mol*K. |
| 115.02 | 600. | ||
| 140.58 | 1000. |
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C4H4+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.25 ± 0.05 | EI | Rosenstock, McCulloh, et al., 1977 | LLK |
| 9.15 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
| 9.15 | PE | Brogli, Heilbronner, et al., 1974 | LLK |
| 9.4 | EI | Hedaya, Miller, et al., 1969 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C4H4+ | 9.25 | ? | EI | Li and McGee, 1969 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Joshi R.M., 1970
Joshi R.M.,
Thermodynamic properties of some monomeric compounds in the standard ideal gas state,
J. Polym. Sci., Part A-2, 1970, 8, 679-687. [all data]
Dorofeeva O.V., 1997
Dorofeeva O.V.,
Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]
Rosenstock, McCulloh, et al., 1977
Rosenstock, H.M.; McCulloh, K.E.; Lossing, F.P.,
On the mechanisms of C6H6 ionization fragmentation,
Int. J. Mass Spectrom. Ion Phys., 1977, 25, 327. [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]
Brogli, Heilbronner, et al., 1974
Brogli, F.; Heilbronner, E.; Kloster-Jensen, E.; Schmelzer, A.; Manocha, A.S.; Pople, J.A.; Radom, L.,
The photoelectron spectrum of butatriene,
Chem. Phys., 1974, 4, 107. [all data]
Hedaya, Miller, et al., 1969
Hedaya, E.; Miller, R.D.; McNeil, D.W.; D'Angelo, P.F.; Schissel, P.,
Flash vacuum pyrolysis. V. Cyclobutadiene,
J. Am. Chem. Soc., 1969, 91, 1875. [all data]
Li and McGee, 1969
Li, P.H.; McGee, H.A., Jr.,
Mass spectrum and ionization potential of condensed cyclobutadiene,
Chem. Commun., 1969, 592. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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