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3-Heptyne

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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
Deltafgas19.78 ± 0.58kcal/molChydRogers, Dagdagan, et al., 1979 

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil378. - 379.KN/AFarchan Laboratories, 1990BS
Tboil380.4KN/AWeast and Grasselli, 1989BS
Tboil380.31KN/AAnonymous, 1948Uncertainty assigned by TRC = 0.3 K; TRC
Tboil379.KN/ALespieau and Wiemann, 1929Uncertainty assigned by TRC = 2. K; TRC
Tboil379.65KN/ABourguel, 1925Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tfus170.KN/ACampbell and Eby, 1941Uncertainty assigned by TRC = 2. K; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.35358.AStephenson and Malanowski, 1987Based on data from 343. - 380. K. See also Eisen and Orav, 1970 and Boublik, Fried, et al., 1984.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

2Hydrogen + 3-Heptyne = Heptane

By formula: 2H2 + C7H12 = C7H16

Quantity Value Units Method Reference Comment
Deltar-64.63 ± 0.36kcal/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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C7H12+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.260 ± 0.005PECarlier, Dubois, et al., 1975LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H7+9.6C2H5EIWagner-Redeker, Levsen, et al., 1981LLK
C6H9+9.7CH3EIWagner-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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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-4602
NIST MS number 231047

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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

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Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane80.717.Soják, Farkas, et al., 1991107. m/0.25 mm/0.40 «mu»m, H2
CapillaryOV-101110.744.Kuningas, Rang, et al., 1990He; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane100.716.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane110.716.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane120.715.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane130.714.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane86.718.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane90.717.Rang, Kuningas, et al., 1976N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane60.720.Orav and Eisen, 1972Column length: 80. m; Column diameter: 0.25 mm
PackedSqualane27.723.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.722.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.720.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.719.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 4000110.910.Rang, Orav, et al., 1988 
CapillaryPEG 400060.916.Rang, Orav, et al., 1988 
CapillaryPEG 400080.913.Rang, Orav, et al., 1988 
CapillaryPEG 400060.926.1Orav and Eisen, 1972Column length: 80. m; Column diameter: 0.25 mm

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Anonymous, 1948
Anonymous, R., , Am. Pet. Inst. Res. Proj. 6, Natl. Bur. Stand., 1948. [all data]

Lespieau and Wiemann, 1929
Lespieau, R.; Wiemann, Use of substituted epidibromohydrines in the preparation of acetylene hydrocarbons hexene and gamma-hexine, Bull. Soc. Chim. Fr., 1929, 45, 627-635. [all data]

Bourguel, 1925
Bourguel, M., Ann. Chim. (Paris), 1925, 3, 325. [all data]

Campbell and Eby, 1941
Campbell, K.N.; Eby, L.T., The preparation of higher cis and trans olefins, J. Am. Chem. Soc., 1941, 63, 216. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Eisen and Orav, 1970
Eisen, O.; Orav, A., Eesti NSV Tead. Akad. Toim. Keem. Geol., 1970, 19, 3, 202. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [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, 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, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References