1,3-Butadiyne

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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 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
Δfgas464.kJ/molKinKiefer, Sidhu, et al., 1992ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
30.3050.Dorofeeva O.V., 1991Recommended 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
37.87100.
47.35150.
57.50200.
70.17273.15
73.7 ± 1.0298.15
73.92300.
84.43400.
91.51500.
96.86600.
101.26700.
105.05800.
108.38900.
111.331000.
113.931100.
116.241200.
118.271300.
120.061400.
121.641500.
123.041600.
124.271700.
125.371800.
126.341900.
127.202000.

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil284. ± 3.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus263.KN/APauling, Springall, et al., 1939Uncertainty assigned by TRC = 2. K; TRC
Tfus237.7KN/AStraus and Kollek, 1926Uncertainty assigned by TRC = 2.5 K; TRC
Tfus237.KN/AMueller, 1925Uncertainty assigned by TRC = 3. K; TRC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
25.4258.N/AStraus and Kollek, 2006Based on data from 195. to 273. K. See also Boublik, Fried, et al., 1984.; AC
33.4219.N/ATanneberger, 2006Based on data from 188. to 234. K. See also Boublik, Fried, et al., 1984.; AC
26.1268.AStephenson and Malanowski, 1987Based on data from 237. to 283. K. See also Dykyj, 1971.; AC
26.4267.N/AStull, 1947Based on data from 191. to 282. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
190.7 to 282.93.05288570.271-95.334Stull, 1947Coefficents calculated by NIST from author's data.
195.0 to 273.2.64407460.684-108.556Straus and Kollek, 1926, 2Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
36.3188. to 234.N/ATanneberger, 2006AC
36.2211.AStull, 1947Based on data from 190. to 232. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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- + Hydrogen cation = 1,3-Butadiyne

By formula: C4H- + H+ = C4H2

Quantity Value Units Method Reference Comment
Δr1507. ± 13.kJ/molD-EAPino, Tulej, et al., 2002gas phase
Δr1508. ± 12.kJ/molEndoShi and Ervin, 2000gas phase
Quantity Value Units Method Reference Comment
Δr1473. ± 14.kJ/molH-TSPino, Tulej, et al., 2002gas phase
Δr1474. ± 13.kJ/molH-TSShi and Ervin, 2000gas phase

Mass spectrum (electron ionization)

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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

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 87

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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

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCP Sil 5 CB20.431.Do and Raulin, 199225. 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
CapillaryDB-1445.Kaiser and Siegl, 199460. m/0.32 mm/1. μm, -50. C @ 4. min, 6. K/min; Tend: 180. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB428.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryOV-101430.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, 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]

Pauling, Springall, et al., 1939
Pauling, L.; Springall, H.D.; Palmer, K.J., The Electron Diffraction Investigation of Methylacetylene, Dimethyl- acetylene, Dimethyldiacetylene, Methyl Cyanide, Diacetylene and Cyanogen cyanogen, J. Am. Chem. Soc., 1939, 61, 927-8. [all data]

Straus and Kollek, 1926
Straus, F.; Kollek, L., About Diacetylene, Ber. Dtsch. Chem. Ges., 1926, 59, 1664-81. [all data]

Mueller, 1925
Mueller, F.G., Diacetylene (1,3-butadiyne), Helv. Chim. Acta, 1925, 8, 826-32. [all data]

Straus and Kollek, 2006
Straus, Fritz; Kollek, Leo, Über Diacetylen, Ber. dtsch. Chem. Ges. A/B, 2006, 59, 8, 1664-1681, https://doi.org/10.1002/cber.19260590804 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Tanneberger, 2006
Tanneberger, H., Einige Bemerkungen über die Dampfdruck-Kurve des Diacetylens (Butadiins)., Ber. dtsch. Chem. Ges. A/B, 2006, 66, 4, 484-486, https://doi.org/10.1002/cber.19330660408 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Straus and Kollek, 1926, 2
Straus, F.; Kollek, L., Uber Diacetylen, Ber. Dtsch. Chem. Ges., 1926, 59, 8, 1664-1681, https://doi.org/10.1002/cber.19260590804 . [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, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References