2-Heptyne

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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-Heptyne + 2Hydrogen = Heptane

By formula: C7H12 + 2H2 = C7H16

Quantity Value Units Method Reference Comment
Δr-272.4 ± 1.3kJ/molChydRogers, Dagdagan, et al., 1979liquid 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
9.18PIOrlov, Boganov, et al., 1985LBLHLM
9.326 ± 0.005PECarlier, Dubois, et al., 1975LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H7+9.6C2H5EIWagner-Redeker, Levsen, et al., 1981LLK
C6H9+10.11CH3ESTTakhistov and Ponomarev, 1994LL
C6H9+9.36CH3EITakhistov and Ponomarev, 1994Unpublished result of Khlebnikova,N.S.; Orlov,V.M.; Ponomarev,D.A.; Takhistov,V.V.; LL
C6H9+9.18CH3PIOrlov, Boganov, et al., 1985LBLHLM
C6H9+9.4CH3EIWagner-Redeker, Levsen, et al., 1981LLK

Mass spectrum (electron ionization)

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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

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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-5378
NIST MS number 231490

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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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane80.743.Soják, Farkas, et al., 1991107. m/0.25 mm/0.40 μm, H2
CapillaryOV-101110.766.Kuningas, Rang, et al., 1990He; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane100.743.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane110.742.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane120.742.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane130.741.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane86.744.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane90.743.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane60.746.Orav and Eisen, 1972Column length: 80. m; Column diameter: 0.25 mm
PackedSqualane27.747.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.746.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.746.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.744.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG 4000110.965.Rang, Orav, et al., 1988 
CapillaryPEG 400060.964.Rang, Orav, et al., 1988 
CapillaryPEG 400080.964.Rang, Orav, et al., 1988 
CapillaryPEG 400060.978.3Orav and Eisen, 1972Column 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, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References