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1-Hexyne

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Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas122.3 ± 1.2kJ/molChydRogers, Dagdagan, et al., 1979ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
49.2350.Thermodynamics Research Center, 1997p=1 bar.; GT
64.98100.
80.90150.
95.36200.
117.83273.15
125.95298.15
126.56300.
158.70400.
187.27500.
211.39600.
231.75700.
249.11800.
264.05900.
276.951000.
288.11100.
297.81200.
306.11300.
313.41400.
319.71500.

Phase change data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Tboil344.3 ± 0.9KAVGN/AAverage of 34 out of 35 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus140.75KN/APomerantz, Fookson, et al., 1954Uncertainty assigned by TRC = 0.4 K; TRC
Tfus141.06KN/AHenne and Greenlee, 1945Uncertainty assigned by TRC = 0.1 K; TRC
Tfus141.15KN/ACampbell and Eby, 1941Uncertainty assigned by TRC = 1.5 K; TRC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
285.70.10Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
33.4280.AStephenson and Malanowski, 1987Based on data from 265. - 391. K. See also Dykyj, 1972.; AC
33.5270.MMChickos, Hyman, et al., 1981Based on data from 250. - 290. K.; AC
34.2262.HSAChickos, Hyman, et al., 1981Based on data from 237. - 287. K.; 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

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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

2Hydrogen + 1-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-289.4 ± 0.46kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.046 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.025 VN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), 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:
HL - Edward P. Hunter and Sharon G. Lias
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

View reactions leading to C6H10+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.03 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)799.8kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity774.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.95 ± 0.05EIWolkoff, Holmes, et al., 1980LLK
10.07 ± 0.02PEBieri, Burger, et al., 1977LLK
10.067 ± 0.005PECarlier, Dubois, et al., 1975LLK
10.52 ± 0.05EIPraet, 1970RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H5+14.09 ± 0.05?EIPraet, 1970RDSH
C4H6+11.08 ± 0.05C2H4EIPraet, 1970RDSH
C5H7+10.04 ± 0.05CH3EIWolkoff, Holmes, et al., 1980LLK
C5H7+10.87 ± 0.05CH3EIPraet, 1970RDSH
C6H9+10.75 ± 0.05HEIPraet, 1970RDSH

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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: 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 R.F.KENDALL BUR. MINES, U.S. DEPT. INT., BARTLESVILLE, OKLA
NIST MS number 19290

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Pomerantz, Fookson, et al., 1954
Pomerantz, P.; Fookson, A.; Mears, T.W.; Rothberg, S.; Howard, F.L., Synthesis and Physical Properties of Several Acetylenic Hydrocarbons, J. Res. Natl. Bur. Stand. (U. S.), 1954, 52, 51. [all data]

Henne and Greenlee, 1945
Henne, A.L.; Greenlee, K.W., Preparation and Physical Constants of Acetylenic Compounds, J. Am. Chem. Soc., 1945, 67, 484-5. [all data]

Campbell and Eby, 1941
Campbell, K.N.; Eby, L.T., The Reduction of Multiple Carbon-Carbon Bonds III. Further Studies on the Preparation of Olefins from Acetylenes, J. Am. Chem. Soc., 1941, 63, 2683. [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]

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]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [all data]

Chickos, Hyman, et al., 1981
Chickos, James S.; Hyman, Arthur S.; Ladon, Liina H.; Liebman, Joel F., Measurement and estimation of the heats of vaporization of hydrocarbons, J. Org. Chem., 1981, 46, 21, 4294-4296, https://doi.org/10.1021/jo00334a040 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Wolkoff, Holmes, et al., 1980
Wolkoff, P.; Holmes, J.L.; Lossing, F.P., On the formation of cyclopentenium cations from all C6H10+ molecular ion structures, Can. J. Chem., 1980, 58, 251. [all data]

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]

Praet, 1970
Praet, M.-Th., Ionisation et dissociation du 1-methyl-cyclopentene, du methylenecyclopentane et de quelques isomeres par impact d'electrons et de photons, Org. Mass Spectrom., 1970, 4, 65. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References