Cyclohexane, bromo-
- Formula: C6H11Br
- Molecular weight: 163.056
- IUPAC Standard InChI: InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2
- IUPAC Standard InChIKey: AQNQQHJNRPDOQV-UHFFFAOYSA-N
- CAS Registry Number: 108-85-0
- 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: Bromocyclohexane; Cyclohexyl bromide; 1-Bromocyclohexane
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 9.87 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.85 ± 0.01 | PI | Sergeev, Akopyan, et al., 1973 | LLK |
| 9.90 ± 0.02 | PE | Botter, Menes, et al., 1973 | LLK |
| 9.875 | PE | Hashmall and Heilbronner, 1970 | RDSH |
| 10.00 | PE | Sergeev, Akopyan, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H5+ | 12.52 ± 0.05 | ? | PI | Sergeev, Akopyan, et al., 1973 | LLK |
| C4H7+ | 11.54 ± 0.02 | ? | PI | Sergeev, Akopyan, et al., 1973 | LLK |
| C6H11+ | 9.85 ± 0.05 | ? | PI | Sergeev, Akopyan, et al., 1973 | LLK |
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-3194 |
| NIST MS number | 227791 |
Gas Chromatography
Go To: Top, 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 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 |
|---|---|---|---|---|---|
| Packed | Apolane | 150. | 1009. | Evans and Haken, 1987 | He, Chromosorb G AW DCMS; Column length: 3.7 m |
| Packed | Apolane | 150. | 1009. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m |
| Packed | Apiezon L | 130. | 1023. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 150. | 1288. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 984. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
| Packed | SE-30 | 969. | Buchman, Cao, et al., 1984 | He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
| Packed | SE-30 | 969. | Buchman, Cao, et al., 1984 | He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | Carbowax 20M | 1303. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
| Packed | Carbowax 20M | 1303. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 1023. | N/A | Program: not specified |
| Packed | SE-30 | 969. | Buchman, Cao, et al., 1984 | He, Chromosorb AW; Column length: 3.05 m; Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 969. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 975. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, 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.
Sergeev, Akopyan, et al., 1973
Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.; Chizhov, Yu.V.,
Photoionization processes in gaseous cyclohexane, and chloro- and bromocyclohexane,
High Energy Chem., 1973, 7, 369, In original 418. [all data]
Botter, Menes, et al., 1973
Botter, R.; Menes, F.; Gounelle, Y.; Pechine, J.M.; Solgadi, D.,
The ionization potentials of geometrical isomers: the cis and trans 2-subststituted cyclopentyl and cyclohexyl bromides,
Int. J. Mass Spectrom. Ion Phys., 1973, 12, 188. [all data]
Hashmall and Heilbronner, 1970
Hashmall, J.A.; Heilbronner, E.,
n-Ionization potentials of alkyl bromides,
Angew. Chem. Intern. Ed., 1970, 9, 305. [all data]
Evans and Haken, 1987
Evans, M.B.; Haken, J.K.,
Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole,
J. Chromatogr., 1987, 389, 240-244, https://doi.org/10.1016/S0021-9673(01)94428-0
. [all data]
Haken and Vernon, 1986
Haken, J.K.; Vernon, F.,
Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole,
J. Chromatogr., 1986, 361, 57-61, https://doi.org/10.1016/S0021-9673(01)86893-X
. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Weber, 1986
Weber, L.,
Utilization of the Sadtler standard RI system in micropollution analyses,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806
. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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