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1-Butyne

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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
Deltafgas39.48 ± 0.21kcal/molCmProsen, Maron, et al., 1951ALS
Deltafgas39.70 ± 0.50kcal/molCcbWagman, Kilpatrick, et al., 1945Unpublished work of E. J. Prosen; ALS
Quantity Value Units Method Reference Comment
Deltacgas-620.64 ± 0.20kcal/molCmProsen, Maron, et al., 1951Corresponding «DELTA»fgas = 39.49 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.34650.Thermodynamics Research Center, 1997p=1 bar. Values from earlier statistical thermodynamics calculation [ Wagman D.D., 1945] are slightly lower than recommended ones (up to 1.8 J/mol*K in S(T) and 1 J/mol*K in Cp(T)).; GT
10.46100.
12.66150.
14.93200.
18.38273.15
19.56298.15
19.64300.
24.063400.
27.866500.
31.076600.
33.817700.
36.188800.
38.250900.
40.0501000.
41.6201100.
42.9901200.
44.191300.
45.221400.
46.131500.

Condensed 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: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid47.199cal/mol*KN/AAston, Mastrangelo, et al., 1950 

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
31.649280.Aston, Mastrangelo, et al., 1950T = 13 to 280 K.

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil283. ± 7.KAVGN/AAverage of 21 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus147.28KN/APomerantz, Fookson, et al., 1954Uncertainty assigned by TRC = 0.2 K; TRC
Tfus147.39KN/ABoord, Greenlee, et al., 1947Uncertainty assigned by TRC = 0.5 K; TRC
Tfus147.49KN/ABoord, Greenlee, et al., 1947Uncertainty assigned by TRC = 0.3 K; TRC
Tfus147.49KN/ABoord, Greenlee, et al., 1946Uncertainty assigned by TRC = 0.2 K; TRC
Tfus150.65KN/AMorehouse and Maass, 1931Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Ttriple147.45KN/AAston, Mastrangelo, et al., 1950, 2Uncertainty assigned by TRC = 0.08 K; TRC
Ttriple147.41KN/AAston, Mastrangelo, et al., 1950, 2Uncertainty assigned by TRC = 0.06 K; TRC
Quantity Value Units Method Reference Comment
Tc440. ± 2.KN/ATsonopoulos and Ambrose, 1996 
Tc463.6KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Pc45.4 ± 2.0atmN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Vc0.208l/molN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
rhoc4.8 ± 0.20mol/lN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Deltavap5.686kcal/molN/AMajer and Svoboda, 1985 
Deltavap5.66kcal/molN/AReid, 1972AC
Deltavap5.587kcal/molVAston, Mastrangelo, et al., 1950ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
5.8609281.23N/AAston, Mastrangelo, et al., 1950P = 101.325 kPa; DH
5.860281.2N/AMajer and Svoboda, 1985 
6.2274.AStephenson and Malanowski, 1987Based on data from 205. - 289. K.; AC
6.17 ± 0.02263.CAston, Mastrangelo, et al., 1950AC
5.86 ± 0.02281.CAston, Mastrangelo, et al., 1950AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
263. - 283.10.290.3654463.6Majer and Svoboda, 1985 

Entropy of vaporization

DeltavapS (cal/mol*K) Temperature (K) Reference Comment
20.84281.23Aston, Mastrangelo, et al., 1950P; DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
194.39 - 282.704.23451046.879-33.951Aston, Mastrangelo, et al., 1950Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.4410147.43Aston, Mastrangelo, et al., 1950DH
1.44147.4Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
9.773147.43Aston, Mastrangelo, et al., 1950DH

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:


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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.054 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.053 LN/A 
0.0761900.LN/A 
0.054 VN/A 

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 evaluated as indicated in comments:
L - Sharon G. Lias

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C4H6+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.18 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.20 ± 0.02PEBieri, Burger, et al., 1977LLK
10.178 ± 0.005PECarlier, Dubois, et al., 1975LLK
10.18EILossing, 1972LLK
10.18SNakayama and Watanabe, 1964RDSH
10.18 ± 0.01PIWatanabe and Namioka, 1956RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+15.1C3H3EISenSharma and Franklin, 1973LLK
C2H5+12.9 ± 0.1C2HEICoats and Anderson, 1957RDSH
C3H+12.59?EIField, Franklin, et al., 1957RDSH
C3H3+11.7CH3EISenSharma and Franklin, 1973LLK
C3H3+10.84CH3EILossing, 1972LLK
C4H+13.202H2+HEIField, Franklin, et al., 1957RDSH
C4H3+14.6 ± 0.2H2+HEICoats and Anderson, 1957RDSH
C4H4+10.9 ± 0.2H2EICoats and Anderson, 1957RDSH
C4H5+10.85HEILossing and Holmes, 1984LBLHLM
C4H5+11.6 ± 0.1HEICoats and Anderson, 1957RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, NIST Free Links, References, Notes

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 97

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), NIST Free Links, References, Notes

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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCP Sil 5 CB20.414.Do and Raulin, 199225. m/0.15 mm/2. «mu»m, H2
PackedSqualane27.385.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.385.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.385.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.385.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane26.420.Zulaïca and Guiochon, 1966Column length: 10. m

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1424.Hoekman, 199360. m/0.32 mm/1.0 «mu»m, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH408.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB417.Bramston-Cook, 201360. m/0.25 mm/1.0 «mu»m, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryOV-101416.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone385.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone385.N/AProgram: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Prosen, Maron, et al., 1951
Prosen, E.J.; Maron, F.W.; Rossini, F.D., Heats of combustion, formation, and insomerization of ten C4 hydrocarbons, J. Res. NBS, 1951, 46, 106-112. [all data]

Wagman, Kilpatrick, et al., 1945
Wagman, D.D.; Kilpatrick, J.E.; Pitzer, K.S.; Rossini, F.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes, to 1,500° K, J. Res. NBS, 1945, 35, 467-496. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Wagman D.D., 1945
Wagman D.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes to 1500 K, J. Res. Nat. Bur. Stand., 1945, 35, 467-496. [all data]

Aston, Mastrangelo, et al., 1950
Aston, J.G.; Mastrangelo, S.V.R.; Moessen, G.W., The thermodynamics of 1-butyne from calorimetric and spectroscopic data, J. Am. Chem. Soc., 1950, 72, 5287-5291. [all data]

Pomerantz, Fookson, et al., 1954
Pomerantz, P.; Fookson, A.; Mears, T.W.; Rothberg, S.; Howard, F.L., Synthesis and Physical Properties of Several Acetylenic Hydrocarbons, J. Res. Natl. Bur. Stand. (U. S.), 1954, 52, 51. [all data]

Boord, Greenlee, et al., 1947
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L.; Derfer, J.M., The Synthesis, Purification and Prop. of Hydrocarbons of Low Mol. Wt., Am. Pet. Inst. Res. Proj. 45, Ninth Annu. Rep., Ohio State Univ., June 30, 1947. [all data]

Boord, Greenlee, et al., 1946
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L., The Synthesis, Purification and Prop. of Hydrocarbons of Low Mol. Weight, Am. Pet. Inst. Res. Proj. 45, Eighth Annu. Rep., Ohio State Univ., June 30, 1946. [all data]

Morehouse and Maass, 1931
Morehouse, F.R.; Maass, O., The Preparationa and Physical Properties of Ethyl and Methyl Acetylene, Can. J. Res., 1931, 5, 306. [all data]

Aston, Mastrangelo, et al., 1950, 2
Aston, J.G.; Mastrangelo, S.V.R.; Moessen, G.W., The Thermodynamics of 1-Butyne from Calorimetric and Spectroscopic Data. Data, J. Am. Chem. Soc., 1950, 72, 5287. [all data]

Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons, J. Chem. Eng. Data, 1996, 41, 645-656. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [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]

Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G., Spectres de photoelectrons des alcynes, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C3H3, C3H5, and C4H7 radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]

Nakayama and Watanabe, 1964
Nakayama, T.; Watanabe, K., Absorption and photoionization coefficients of acetylene, propyne, and 1-butyne, J. Chem. Phys., 1964, 40, 558. [all data]

Watanabe and Namioka, 1956
Watanabe, K.; Namioka, T., Ionization potential of propyne, J. Chem. Phys., 1956, 24, 915. [all data]

SenSharma and Franklin, 1973
SenSharma, D.K.; Franklin, J.L., Heat of formation of free radicals by mass spectrometry, J. Am. Chem. Soc., 1973, 95, 6562. [all data]

Coats and Anderson, 1957
Coats, F.H.; Anderson, R.C., Thermodynamic data from electron-impact measurements on acetylene and substituted acetylenes, J. Am. Chem. Soc., 1957, 79, 1340. [all data]

Field, Franklin, et al., 1957
Field, F.H.; Franklin, J.L.; Lampe, F.W., Reactions of gaseous ions. II. Acetylene, J. Am. Chem. Soc., 1957, 79, 2665. [all data]

Lossing and Holmes, 1984
Lossing, F.P.; Holmes, J.L., Stabilization energy and ion size in carbocations in the gas phase, J. Am. Chem. Soc., 1984, 106, 6917. [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]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G., Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs, Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]

Hoekman, 1993
Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [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]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References