3-Octyne
- Formula: C8H14
- Molecular weight: 110.1968
- IUPAC Standard InChIKey: UDEISTCPVNLKRJ-UHFFFAOYSA-N
- CAS Registry Number: 15232-76-5
- 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: Butylethylacetylene; Ethylbutylacetylene; 1-Ethyl-2-butylacetylene; C4H9C≡CC2H5; oct-3-yne
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
By formula: 2H2 + C8H14 = C8H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -271.1 ± 0.79 | kJ/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane |
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.22 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.22 ± 0.02 | PI | Rang and Martinson, 1978 | LLK |
9.222 ± 0.005 | PE | Carlier, Dubois, et al., 1975 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H9+ | 9.40 | C2H5 | EI | Wagner-Redeker, Levsen, et al., 1981 | LLK |
C7H11+ | 9.50 | CH3 | EI | Wagner-Redeker, Levsen, et al., 1981 | LLK |
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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Squalane | 70. | 819.28 | Soják, 2004 | H2 |
Capillary | Squalane | 70. | 819.29 | Soják, 2004 | N2 |
Capillary | Squalane | 70. | 819.37 | Soják, 2004 | N2 |
Capillary | Squalane | 80. | 818. | Soják, Farkas, et al., 1991 | 107. m/0.25 mm/0.40 μm, H2 |
Capillary | OV-101 | 110. | 843. | Kuningas, Rang, et al., 1990 | He; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 820.7 | Welsch, Engewald, et al., 1978 | Column length: 80. m; Column diameter: 0.23 mm |
Capillary | Squalane | 100. | 817. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 110. | 816. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 120. | 816. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 130. | 815. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 90. | 818. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 80. | 821. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG 4000 | 110. | 1012. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 60. | 1013. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 80. | 1012. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 70. | 1024.9 | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rogers, Dagdagan, et al., 1979
Rogers, D.W.; Dagdagan, O.A.; Allinger, N.L.,
Heats of hydrogenation and formation of linear alkynes and a molecular mechanics interpretation,
J. Am. Chem. Soc., 1979, 101, 671-676. [all data]
Rang and Martinson, 1978
Rang, S.; Martinson, E.,
Ionization potentials of unsaturated hydrocarbons. 3. n-Alkyunes C8-C12.,
Eesti. NSV Tead. Akad. Toim. Keem., 1978, 44. [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]
Wagner-Redeker, Levsen, et al., 1981
Wagner-Redeker, W.; Levsen, K.; Schwarz, H.; Zummack, W.,
Gaseous alkyne ions,
J. Am. Chem. Soc., 1981, 16, 361. [all data]
Soják, 2004
Soják, L.,
Separation and identification of isomeric hydrocarbons by capillary gas chromatography and hyphenated spectrometric techniques,
Petroleum Coal, 2004, 46, 3, 1-35. [all data]
Soják, Farkas, et al., 1991
Soják, L.; Farkas, P.; Ostrovský, I.; Janák, J.; Chrétien, J.R.,
Capillary gas chromatography of C5 - C13 branched alkynes on squalane and liquid crystal stationary phases,
J. Chromatogr., 1991, 557, 241-253, https://doi.org/10.1016/S0021-9673(01)87136-3
. [all data]
Kuningas, Rang, et al., 1990
Kuningas, K.; Rang, S.; Kailas, T.,
Relationship between the structure and retention of n-alkenes and n-alkynes on silicone phases,
J. Chromatogr., 1990, 520, 137-148, https://doi.org/10.1016/0021-9673(90)85094-C
. [all data]
Welsch, Engewald, et al., 1978
Welsch, Th.; Engewald, W.; Berger, P.,
IX. Das gas-chromatographische Retentionsverhalten isomerer Octine and Octadiine,
Chromatographia, 1978, 11, 1, 5-9, https://doi.org/10.1007/BF02262945
. [all data]
Rang, Kuningas, et al., 1976
Rang, S.; Kuningas, K.; Orav, A.; Eisen, O.,
Capillary gas chromatography of n-alkynes. I. Retention indices,
J. Chromatogr., 1976, 119, 451-460, https://doi.org/10.1016/S0021-9673(00)86807-7
. [all data]
Orav and Eisen, 1972
Orav, A.; Eisen, O.,
The retention indexes for alkenes, alkynes and cyclenes on capillary columns,
Izv. Akad. Nauk Est. SSR, Khim. Geol., 1972, 21, 1, 39-47. [all data]
Rang, Orav, et al., 1988
Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G.,
Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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