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:
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Isotopologues:
- Butadiyne-d2
Other names: Butadiyne; Biacetylene; Biethynyl; Diacetylene; HC≡CC≡CH; buta-1,3-diyne
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Gas phase thermochemistry data

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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
Δ_fH°_gas	111.	kcal/mol	Kin	Kiefer, Sidhu, et al., 1992	ALS

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
7.242	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
9.051	100.
11.32	150.
13.74	200.
16.77	273.15
17.61 ± 0.24	298.15
17.67	300.
20.18	400.
21.87	500.
23.15	600.
24.202	700.
25.108	800.
25.903	900.
26.609	1000.
27.230	1100.
27.782	1200.
28.267	1300.
28.695	1400.
29.073	1500.
29.407	1600.
29.701	1700.
29.964	1800.
30.196	1900.
30.402	2000.

Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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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

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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; T_end: 180. C

Normal alkane RI, non-polar column, temperature ramp

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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; T_start: 50. C; T_end: 250. C

References

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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]

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

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Symbols used in this document:

C_p,gas Constant pressure heat capacity of gas

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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C_p,gas	Constant pressure heat capacity of gas
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions