Benzene, 1-bromo-4-chloro-

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Condensed 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfliquid28.kJ/molCmHolm, 1973Grignard 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
Tboil469.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil469.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus338. ± 2.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δsub69.34 ± 0.11kJ/molDMOonk, van Genderen, et al., 2000AC
Δsub69.3 ± 0.4kJ/molTE,ME,DMOonk, van der Linde, et al., 1998Based on data from 250. - 335. K.; AC
Δsub69.1 ± 0.2kJ/molN/AOonk, van der Linde, et al., 1998AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
49.1348.AStephenson and Malanowski, 1987Based on data from 333. - 470. K.; AC
49.7320.N/AStull, 1947Based on data from 305. - 470. K.; AC

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
67.9 ± 0.4316.VWalsh and Smith, 1961ALS
67.9 ± 0.8316.N/AWalsh and Smith, 1961, 2Based on data from 294. - 337. K.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
18.4338.ACTozuka, Akutsu, et al., 2000Based on data from 6. - 350. K.; AC
18.76337.8N/ADomalski and Hearing, 1996AC
18.760337.75N/ANarbutt, 1918DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
55.5337.75Narbutt, 1918DH

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Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
0.69 LN/A

Gas phase ion energetics 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
9.04PEBaker, May, et al., 1968Vertical value

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4Cl+12.70BrEIHowe and Williams, 1969 

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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-2079
NIST MS number 228478

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References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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]

Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W., Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives, J. Chem. Soc. B, 1968, 22. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References