1-Hexyne
- Formula: C6H10
- Molecular weight: 82.1436
- IUPAC Standard InChIKey: CGHIBGNXEGJPQZ-UHFFFAOYSA-N
- CAS Registry Number: 693-02-7
- 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: n-Butylacetylene; Butylacetylene; NSC 9709; Hex-1-yne; Hexyne
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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 |
---|---|---|---|---|---|
ΔfH°gas | 122.3 ± 1.2 | kJ/mol | Chyd | Rogers, Dagdagan, et al., 1979 | ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
49.23 | 50. | Thermodynamics Research Center, 1997 | p=1 bar.; GT |
64.98 | 100. | ||
80.90 | 150. | ||
95.36 | 200. | ||
117.83 | 273.15 | ||
125.95 | 298.15 | ||
126.56 | 300. | ||
158.70 | 400. | ||
187.27 | 500. | ||
211.39 | 600. | ||
231.75 | 700. | ||
249.11 | 800. | ||
264.05 | 900. | ||
276.95 | 1000. | ||
288.1 | 1100. | ||
297.8 | 1200. | ||
306.1 | 1300. | ||
313.4 | 1400. | ||
319.7 | 1500. |
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
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -289.4 ± 0.46 | 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:
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 ± 0.05 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 799.8 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 774.8 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.95 ± 0.05 | EI | Wolkoff, Holmes, et al., 1980 | LLK |
10.07 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
10.067 ± 0.005 | PE | Carlier, Dubois, et al., 1975 | LLK |
10.52 ± 0.05 | EI | Praet, 1970 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H5+ | 14.09 ± 0.05 | ? | EI | Praet, 1970 | RDSH |
C4H6+ | 11.08 ± 0.05 | C2H4 | EI | Praet, 1970 | RDSH |
C5H7+ | 10.04 ± 0.05 | CH3 | EI | Wolkoff, Holmes, et al., 1980 | LLK |
C5H7+ | 10.87 ± 0.05 | CH3 | EI | Praet, 1970 | RDSH |
C6H9+ | 10.75 ± 0.05 | H | EI | Praet, 1970 | RDSH |
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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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]
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, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization 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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