1,3-Butadiyne
- Formula: C4H2
- Molecular weight: 50.0587
- IUPAC Standard InChI: InChI=1S/C4H2/c1-3-4-2/h1-2H
- IUPAC Standard InChIKey: LLCSWKVOHICRDD-UHFFFAOYSA-N
- CAS Registry Number: 460-12-8
- 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. - Isotopologues:
- Other names: Butadiyne; Biacetylene; Biethynyl; Diacetylene; HC≡CC≡CH; buta-1,3-diyne
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Gas phase thermochemistry data
Go To: Top, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 464. | kJ/mol | Kin | Kiefer, Sidhu, et al., 1992 | ALS |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 30.30 | 50. | Dorofeeva O.V., 1991 | Recommended values are in good agreement with other statistically calculated values [52FER/WER]. There is an appreciable difference with values calculated by [ Dessau L., 1988] because these authors used the estimated values of vibrational frequencies instead of experimental ones.; GT |
| 37.87 | 100. | ||
| 47.35 | 150. | ||
| 57.50 | 200. | ||
| 70.17 | 273.15 | ||
| 73.7 ± 1.0 | 298.15 | ||
| 73.92 | 300. | ||
| 84.43 | 400. | ||
| 91.51 | 500. | ||
| 96.86 | 600. | ||
| 101.26 | 700. | ||
| 105.05 | 800. | ||
| 108.38 | 900. | ||
| 111.33 | 1000. | ||
| 113.93 | 1100. | ||
| 116.24 | 1200. | ||
| 118.27 | 1300. | ||
| 120.06 | 1400. | ||
| 121.64 | 1500. | ||
| 123.04 | 1600. | ||
| 124.27 | 1700. | ||
| 125.37 | 1800. | ||
| 126.34 | 1900. | ||
| 127.20 | 2000. |
References
Go To: Top, Gas phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kiefer, Sidhu, et al., 1992
Kiefer, J.H.; Sidhu, S.S.; Kern, R.D.; Xie, K.; Chen, H.; Harding, L.B.,
The homogeneous pyrolysis of acetylene II: the high temperature radical chain mechanism,
Combust. Sci. Technol., 1992, 82, 101-130. [all data]
Dorofeeva O.V., 1991
Dorofeeva O.V.,
Thermodynamic properties of linear carbon chain molecules with conjugated triple bonds. Part I. Polyacetylenes, H(CC)nH (n=2-6), cyanopolyacetylenes, H(CC)nCN (n=1-5), and dicyanopolyacetylenes, NC(CC)nCN (n=1-4),
Thermochim. Acta, 1991, 178, 273-286. [all data]
Dessau L., 1988
Dessau L.,
Vibrations and thermodynamic functions of long-chain acetylenes,
Z. Phys. Chem. (Leipzig), 1988, 269, 187-190. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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