1,3-Butadiyne
- Formula: C4H2
- Molecular weight: 50.0587
- 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
View 3d structure (requires JavaScript / HTML 5) - 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, Reaction thermochemistry data, Henry's Law data, Gas Chromatography, 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. |
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: John E. Bartmess
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
C4H- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1507. ± 13. | kJ/mol | D-EA | Pino, Tulej, et al., 2002 | gas phase |
ΔrH° | 1508. ± 12. | kJ/mol | Endo | Shi and Ervin, 2000 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1473. ± 14. | kJ/mol | H-TS | Pino, Tulej, et al., 2002 | gas phase |
ΔrG° | 1474. ± 13. | kJ/mol | H-TS | Shi and Ervin, 2000 | gas phase |
Henry's Law 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.19 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | CP Sil 5 CB | 20. | 431. | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 445. | Kaiser and Siegl, 1994 | 60. m/0.32 mm/1. μm, -50. C @ 4. min, 6. K/min; Tend: 180. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 428. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | OV-101 | 430. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
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.
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]
Pino, Tulej, et al., 2002
Pino, T.; Tulej, M.; Guthe, F.; Pachkov, M.; Maier, J.P.,
Photodetachment spectroscopy of the C2nH- (n=2-4) anions in the vicinity of their electron detachment threshold,
J. Chem. Phys., 2002, 116, 14, 6126-6131, https://doi.org/10.1063/1.1451248
. [all data]
Shi and Ervin, 2000
Shi, Y.; Ervin, K.M.,
Gas-phase acidity and C-H bond energy of diacetylene,
Chem. Phys. Lett., 2000, 318, 1-3, 149-154, https://doi.org/10.1016/S0009-2614(00)00023-3
. [all data]
Do and Raulin, 1992
Do, L.; Raulin, F.,
Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column,
J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R
. [all data]
Kaiser and Siegl, 1994
Kaiser, E.W.; Siegl, W.O.,
High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine,
J. Hi. Res. Chromatogr., 1994, 17, 4, 264-270, https://doi.org/10.1002/jhrc.1240170414
. [all data]
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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