Benzene, 1-bromo-3-methyl-
- Formula: C7H7Br
- Molecular weight: 171.034
- IUPAC Standard InChIKey: WJIFKOVZNJTSGO-UHFFFAOYSA-N
- CAS Registry Number: 591-17-3
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Toluene, m-bromo-; m-Bromotoluene; m-Methylbromobenzene; m-Tolyl bromide; 1-Bromo-3-methylbenzene; 3-Bromo-1-methylbenzene; 3-Bromotoluene; 3-Methyl-1-bromobenzene; 3-Methylbromobenzene; 5-Bromotoluene
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Reaction thermochemistry data
Go To: Top, 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: John E. Bartmess
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
C7H6Br- + =
By formula: C7H6Br- + H+ = C7H7Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 373.6 ± 3.1 | kcal/mol | G+TS | Wenthold, Wierschke, et al., 1994 | gas phase; Between MeOCH2CH2OH and tBuCH2OH, near CH2Cl2 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 366.5 ± 3.0 | kcal/mol | IMRB | Wenthold, Wierschke, et al., 1994 | gas phase; Between MeOCH2CH2OH and tBuCH2OH, near CH2Cl2 |
Gas Chromatography
Go To: Top, Reaction thermochemistry data, 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 | SE-30 | 150. | 1055. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | Apiezon L | 130. | 1095. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-1 | 1018.7 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Packed | SE-30 | 1033. | 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 | 1498. | 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, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1033. | Peng, Ding, et al., 1988 | Helium, Supelcoport, 40. C @ 4. min, 10. K/min, 200. C @ 60. min; Column length: 3.05 m |
Packed | SE-30 | 1043. | Peng, Ding, et al., 1988 | Helium, Supelcoport, 40. C @ 4. min, 10. K/min, 200. C @ 60. min; Column length: 3.05 m |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1498. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP5-MS | 169. | Vrana, Paschke, et al., 2005 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min |
References
Go To: Top, Reaction thermochemistry data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Wenthold, Wierschke, et al., 1994
Wenthold, P.G.; Wierschke, S.G.; Nash, J.J.; Squires, R.R.,
Biradical thermochemistry from collision-induced dissociation threshold energy measurements .2. Experimental and theoretical studies of the Mechanism and Thermochemistry of Formation of alph,
J. Am. Chem. Soc., 1994, 116, 16, 7378, https://doi.org/10.1021/ja00095a048
. [all data]
Tiess, 1984
Tiess, D.,
Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [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]
Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P.,
Use of incremental models to estimate the retention indexes of aromatic compounds,
Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946
. [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]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.,
Radioimpurity identification by retention index in tritium labeling,
J. Radioanal. Nucl. Chem., 1988, 123, 2, 411-420, https://doi.org/10.1007/BF02034907
. [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]
Vrana, Paschke, et al., 2005
Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G.,
Performance of semipermeable membrane devices for sampling of organic contaminants in groun water,
J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas Chromatography, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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