1-Butyne
- Formula: C4H6
- Molecular weight: 54.0904
- IUPAC Standard InChIKey: KDKYADYSIPSCCQ-UHFFFAOYSA-N
- CAS Registry Number: 107-00-6
- 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. - Other names: Butyne-1; Ethylacetylene; Ethylethyne; C2H5C≡CH; Ethyl acetylene, inhibited; UN 2452; but-1-yne
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 | 165.2 ± 0.88 | kJ/mol | Cm | Prosen, Maron, et al., 1951 | ALS |
ΔfH°gas | 166.1 ± 2.1 | kJ/mol | Ccb | Wagman, Kilpatrick, et al., 1945 | Unpublished work of E. J. Prosen; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -2596.8 ± 0.84 | kJ/mol | Cm | Prosen, Maron, et al., 1951 | Corresponding ΔfHºgas = 165.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
34.92 | 50. | Thermodynamics Research Center, 1997 | p=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 |
43.77 | 100. | ||
52.95 | 150. | ||
62.46 | 200. | ||
76.90 | 273.15 | ||
81.82 | 298.15 | ||
82.18 | 300. | ||
100.68 | 400. | ||
116.59 | 500. | ||
130.02 | 600. | ||
141.49 | 700. | ||
151.41 | 800. | ||
160.04 | 900. | ||
167.57 | 1000. | ||
174.14 | 1100. | ||
179.87 | 1200. | ||
184.9 | 1300. | ||
189.2 | 1400. | ||
193.0 | 1500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), References, Notes
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 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.20 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
10.178 ± 0.005 | PE | Carlier, Dubois, et al., 1975 | LLK |
10.18 | EI | Lossing, 1972 | LLK |
10.18 | S | Nakayama and Watanabe, 1964 | RDSH |
10.18 ± 0.01 | PI | Watanabe and Namioka, 1956 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3+ | 15.1 | C3H3 | EI | SenSharma and Franklin, 1973 | LLK |
C2H5+ | 12.9 ± 0.1 | C2H | EI | Coats and Anderson, 1957 | RDSH |
C3H+ | 12.59 | ? | EI | Field, Franklin, et al., 1957 | RDSH |
C3H3+ | 11.7 | CH3 | EI | SenSharma and Franklin, 1973 | LLK |
C3H3+ | 10.84 | CH3 | EI | Lossing, 1972 | LLK |
C4H+ | 13.20 | 2H2+H | EI | Field, Franklin, et al., 1957 | RDSH |
C4H3+ | 14.6 ± 0.2 | H2+H | EI | Coats and Anderson, 1957 | RDSH |
C4H4+ | 10.9 ± 0.2 | H2 | EI | Coats and Anderson, 1957 | RDSH |
C4H5+ | 10.85 | H | EI | Lossing and Holmes, 1984 | LBLHLM |
C4H5+ | 11.6 ± 0.1 | H | EI | Coats and Anderson, 1957 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
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 |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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