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 ion energetics data
Go To: Top, 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 |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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 ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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