2-Heptyne
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
- IUPAC Standard InChIKey: AMSFEMSYKQQCHL-UHFFFAOYSA-N
- CAS Registry Number: 1119-65-9
- 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: 1-Methyl-2-butylacetylene; n-C4H9C≡CCH3; hept-2-yne
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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 84.8 ± 2.2 | kJ/mol | Chyd | Rogers, Dagdagan, et al., 1979 |
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: 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
+ 2
=
By formula: C7H12 + 2H2 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -272.4 ± 1.3 | 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 compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman
View reactions leading to C7H12+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.18 | PI | Orlov, Boganov, et al., 1985 | LBLHLM |
| 9.326 ± 0.005 | PE | Carlier, Dubois, et al., 1975 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H7+ | 9.6 | C2H5 | EI | Wagner-Redeker, Levsen, et al., 1981 | LLK |
| C6H9+ | 10.11 | CH3 | EST | Takhistov and Ponomarev, 1994 | LL |
| C6H9+ | 9.36 | CH3 | EI | Takhistov and Ponomarev, 1994 | Unpublished result of Khlebnikova,N.S.; Orlov,V.M.; Ponomarev,D.A.; Takhistov,V.V.; LL |
| C6H9+ | 9.18 | CH3 | PI | Orlov, Boganov, et al., 1985 | LBLHLM |
| C6H9+ | 9.4 | 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 | 80. | 743. | Soják, Farkas, et al., 1991 | 107. m/0.25 mm/0.40 μm, H2 |
| Capillary | OV-101 | 110. | 766. | Kuningas, Rang, et al., 1990 | He; Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 100. | 743. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 110. | 742. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 120. | 742. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 130. | 741. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 86. | 744. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 90. | 743. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 60. | 746. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
| Packed | Squalane | 27. | 747. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 49. | 746. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 67. | 746. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 86. | 744. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | PEG 4000 | 110. | 965. | Rang, Orav, et al., 1988 | |
| Capillary | PEG 4000 | 60. | 964. | Rang, Orav, et al., 1988 | |
| Capillary | PEG 4000 | 80. | 964. | Rang, Orav, et al., 1988 | |
| Capillary | PEG 4000 | 60. | 978.3 | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
References
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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]
Orlov, Boganov, et al., 1985
Orlov, V.M.; Boganov, A.M.; Siretskaya, T.V.; Takhistov, V.V.,
Thermochemical characteristics of the molecular and fragmentation ions of substituted tert-butylacetylenes,
Izv. Akad. Nauk SSSR Ser. Khim., 1985, 12, 2795. [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]
Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A.,
Isodesmic reactions and thermochemistry of ions,
Org. Mass Spectrom., 1994, 29, 395. [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]
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]
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]
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, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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