Benzene, 1-bromo-4-chloro-
- Formula: C6H4BrCl
- Molecular weight: 191.453
- IUPAC Standard InChIKey: NHDODQWIKUYWMW-UHFFFAOYSA-N
- CAS Registry Number: 106-39-8
- 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: p-Bromochlorobenzene; p-Chlorobromobenzene; p-Chlorophenyl bromide; 1-Bromo-4-chlorobenzene; 1-Chloro-4-bromobenzene; 4-Bromochlorobenzene; 4-Chloro-1-bromobenzene; 4-Chlorobromobenzene; 4-Chlorophenyl bromide; p-Bromophenyl chloride; NSC 17587
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 28. | kJ/mol | Cm | Holm, 1973 | Grignard Rx |
Phase change 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 469.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 469. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 338. ± 2. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 69.34 ± 0.11 | kJ/mol | DM | Oonk, van Genderen, et al., 2000 | AC |
ΔsubH° | 69.3 ± 0.4 | kJ/mol | TE,ME,DM | Oonk, van der Linde, et al., 1998 | Based on data from 250. to 335. K.; AC |
ΔsubH° | 69.1 ± 0.2 | kJ/mol | N/A | Oonk, van der Linde, et al., 1998 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
49.1 | 348. | A | Stephenson and Malanowski, 1987 | Based on data from 333. to 470. K.; AC |
49.7 | 320. | N/A | Stull, 1947 | Based on data from 305. to 470. K.; AC |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
67.9 ± 0.4 | 316. | V | Walsh and Smith, 1961 | ALS |
67.9 ± 0.8 | 316. | N/A | Walsh and Smith, 1961, 2 | Based on data from 294. to 337. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
18.4 | 338. | AC | Tozuka, Akutsu, et al., 2000 | Based on data from 6. to 350. K.; AC |
18.76 | 337.8 | N/A | Domalski and Hearing, 1996 | AC |
18.760 | 337.75 | N/A | Narbutt, 1918 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
55.5 | 337.75 | Narbutt, 1918 | DH |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Phase change 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
0.69 | L | N/A |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP Sil 2 | 1086.9 | Fuhrer, Deissler, et al., 1997 | 55. m/0.25 mm/0.25 μm, N2; Program: 40C(3min) => 20C/min => 80C => 2C/min => 240C(45min) |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP5-MS | 188. | 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, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Holm, 1973
Holm, T.,
Thermochemistry of Grignard reagents. Enthalpies of formation of alkylmagnesium bromides and of alkyl bromides,
J. Organomet. Chem., 1973, 56, 87-93. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]
Oonk, van Genderen, et al., 2000
Oonk, Harry A.J.; van Genderen, Aad C.G.; Blok, Jacobus G.; van der Linde, Peter R.,
Vapour pressures of crystalline and liquid 1,4-dibromo- and 1,4-dichlorobenzene; lattice energies of 1,4-dihalobenzenes,
Phys. Chem. Chem. Phys., 2000, 2, 24, 5614-5618, https://doi.org/10.1039/b005324o
. [all data]
Oonk, van der Linde, et al., 1998
Oonk, Harry A.J.; van der Linde, Peter R.; Huinink, Jan; Blok, Jacobus G.,
Representation and assessment of vapour pressure data; a novel approach applied to crystalline 1-bromo-4-chlorobenzene, 1-chloro-4-iodobenzene, and 1-bromo-4-iodobenzene,
The Journal of Chemical Thermodynamics, 1998, 30, 7, 897-907, https://doi.org/10.1006/jcht.1998.0356
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Walsh and Smith, 1961
Walsh, P.N.; Smith, N.O.,
Sublimation pressure of a-p-dichloro-,β-p-dichloro-, p-dibromo-, and p-bromochlorobenzene,
J. Chem. Eng. Data, 1961, 6, 33. [all data]
Walsh and Smith, 1961, 2
Walsh, P.N.; Smith, N.O.,
Sublimation Pressure of α-p-Dichloro-β-p-Dichloro, and p-Dibromo-, and p-Bromochlorobenzene.,
J. Chem. Eng. Data, 1961, 6, 1, 33-35, https://doi.org/10.1021/je60009a010
. [all data]
Tozuka, Akutsu, et al., 2000
Tozuka, Yoshitaka; Akutsu, Hiroki; Yamamura, Yasuhisa; Saito, Kazuya; Sorai, Michio,
Apparent Violation of the Third Law without a Detectable Glass Taansition in Simple Molecular Solids. Calorimetric Entropy of p-Bromochlorobenzene.,
Bull. Chem. Soc. Jpn., 2000, 73, 10, 2279-2282, https://doi.org/10.1246/bcsj.73.2279
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Narbutt, 1918
Narbutt, J.,
Die Spezifischen Warmen und Schmelzwarmen der dichloro-, chlorbrom-, dibrom-, bromjod-, und dijodbenzole. I,
Z. Elektrochem., 1918, 24, 339-342. [all data]
Fuhrer, Deissler, et al., 1997
Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K.,
Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air,
Chromatographia, 1997, 45, 1, 414-427, https://doi.org/10.1007/BF02505594
. [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, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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