Hexane, 1-bromo-
- Formula: C6H13Br
- Molecular weight: 165.071
- IUPAC Standard InChI: InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
- IUPAC Standard InChIKey: MNDIARAMWBIKFW-UHFFFAOYSA-N
- CAS Registry Number: 111-25-1
- 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-Hexyl bromide; Hexyl bromide; 1-Bromohexane; 1-Hexyl bromide; Bromohexane
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Gas phase thermochemistry 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -35.88 ± 0.49 | kcal/mol | Ccr | Bjellerup, 1961 |
Mass spectrum (electron ionization)
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 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 | Chuck Anderson, Aldrich Chemical Co. |
| NIST MS number | 107640 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry 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 |
|---|---|---|---|---|---|
| Capillary | HP-1 | 20. | 920.6 | Koutek, Cvacka, et al., 2001 | 6. m/0.310 mm/0.52 μm, He |
| Capillary | HP-1 | 20. | 921.4 | Koutek, Cvacka, et al., 2001 | 6. m/0.310 mm/0.52 μm, He |
| Packed | Apolane | 130. | 935. | Dutoit, 1991 | Column length: 3.7 m |
| Packed | Apiezon L | 75. | 982. | Castello and D'Amato, 1985 | He, Chromosorb W AW DMCS; Column length: 3. m |
| Packed | Apolane | 70. | 918.3 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
| Capillary | Squalane | 115. | 918. | Lafosse and Thuaud-Chourrout, 1975 | Column length: 100. m; Column diameter: 0.25 mm |
| Packed | Apiezon L | 100. | 942. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
| Packed | Apiezon L | 150. | 960. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
| Packed | SE-30 | 175. | 948. | Casteignau and Villessot, 1968 | Column length: 3. m |
| Packed | Apiezon L | 130. | 951. | von Kováts, 1958 | Celite (40:60 Gewichtsverhaltnis) |
| Packed | Apiezon L | 190. | 964. | von Kováts, 1958 | Celite (40:60 Gewichtsverhaltnis) |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1167. | Castello and D'Amato, 1985 | He, Chromosorb W AW DMCS; Column length: 3. m |
| Packed | Carbowax 20M | 125. | 1159. | Castello and D'Amato, 1985 | He, Chromosorb W AW DMCS; Column length: 3. m |
| Packed | Carbowax 20M | 75. | 1147. | Castello and D'Amato, 1985 | He, Chromosorb W AW DMCS; Column length: 3. m |
| Packed | Carbowax 20M | 175. | 1187. | Casteignau and Villessot, 1968 | Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 940. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 927. | Peng, 2000 | 15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1160. | Peng, 2000 | 15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min |
| Capillary | HP-Wax | 1156. | Peng, 2000 | 15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Apiezon L | 130. | 938. | Arruda, Junkes, et al., 2008 |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 926. | Dimov and Milina, 1989 | H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 280. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 923. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1163. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry 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.
Bjellerup, 1961
Bjellerup, L.,
Heats of combustion and formation of the 1-bromoalkanes from C4 through C8,
Acta Chem. Scand., 1961, 15, 231-241. [all data]
Koutek, Cvacka, et al., 2001
Koutek, B.; Cvacka, J.; Streinz, L.; Vrkocová, P.; Doubský, J.; Simonová, H.; Feltl, L.; Svoboda, V.,
Comparison of methods employing gas chromatography retention data to determine vapour pressures at 298 K,
J. Chromatogr. A, 2001, 923, 1-2, 137-152, https://doi.org/10.1016/S0021-9673(01)00965-7
. [all data]
Dutoit, 1991
Dutoit, J.,
Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases,
J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X
. [all data]
Castello and D'Amato, 1985
Castello, G.; D'Amato, G.,
Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides,
J. Chromatogr., 1985, 324, 363-371, https://doi.org/10.1016/S0021-9673(01)81335-2
. [all data]
Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz.,
A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography,
J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2
. [all data]
Lafosse and Thuaud-Chourrout, 1975
Lafosse, M.; Thuaud-Chourrout, N.,
Etude du comportement de composés halogénés et mèthoxylés en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'électrons avec les groupes fonctionnels de ces composés,
Chromatographia, 1975, 8, 4, 195-202, https://doi.org/10.1007/BF02274456
. [all data]
Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J.,
Gas chromatography of polar solutes in electron acceptor stationary phases,
Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125
. [all data]
Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D.,
Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention,
Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [all data]
von Kováts, 1958
von Kováts, E.,
206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone,
Helv. Chim. Acta, 1958, 41, 7, 1915-1932, https://doi.org/10.1002/hlca.19580410703
. [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]
Peng, 2000
Peng, C.T.,
Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8
. [all data]
Arruda, Junkes, et al., 2008
Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F.,
Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds,
J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121
. [all data]
Dimov and Milina, 1989
Dimov, N.; Milina, R.,
Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes,
J. Chromatogr., 1989, 463, 159-164, https://doi.org/10.1016/S0021-9673(01)84464-2
. [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]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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