1-Pentyne, 3-methyl-
- Formula: C6H10
- Molecular weight: 82.1436
- IUPAC Standard InChI: InChI=1S/C6H10/c1-4-6(3)5-2/h1,6H,5H2,2-3H3
- IUPAC Standard InChIKey: PLHJCCHSCFNKCC-UHFFFAOYSA-N
- CAS Registry Number: 922-59-8
- 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: CH3CH2CH(CH3)C≡CH; 3-Methyl-1-pentyne
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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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 41.89 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. |
| 65.01 | 100. | ||
| 83.75 | 150. | ||
| 99.10 | 200. | ||
| 121.70 | 273.15 | ||
| 129.68 | 298.15 | ||
| 130.27 | 300. | ||
| 161.41 | 400. | ||
| 188.81 | 500. | ||
| 211.87 | 600. | ||
| 231.34 | 700. | ||
| 248.01 | 800. | ||
| 262.41 | 900. | ||
| 274.88 | 1000. | ||
| 285.7 | 1100. | ||
| 295.1 | 1200. | ||
| 303.2 | 1300. | ||
| 310.3 | 1400. | ||
| 316.5 | 1500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C6H10+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.79 ± 0.05 | EI | Wolkoff, Holmes, et al., 1980 | LLK |
| 9.98 ± 0.02 | PE | Bieri, Burger, et al., 1977 | Vertical value; LLK |
| 9.975 ± 0.008 | PE | Carlier, Dubois, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H7+ | 9.93 ± 0.05 | CH3 | EI | Wolkoff, Holmes, et al., 1980 | 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. | 539. | Soják, Farkas, et al., 1991 | 107. m/0.25 mm/0.40 μm, H2 |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 569. | Zenkevich and Marinichev, 2001 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
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]
Zenkevich and Marinichev, 2001
Zenkevich, I.G.; Marinichev, A.N.,
Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian),
Zh. Struct. Khim., 2001, 42, 5, 893-902. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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