Benzene, 1-bromo-4-iodo-
- Formula: C6H4BrI
- Molecular weight: 282.904
- IUPAC Standard InChIKey: UCCUXODGPMAHRL-UHFFFAOYSA-N
- CAS Registry Number: 589-87-7
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: p-Bromoiodobenzene; p-Bromophenyl iodide; p-Iodobromobenzene; 1-Bromo-4-iodobenzene; 4-Bromoiodobenzene
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Phase change data
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 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 363.25 | K | N/A | Narbutt, 1918 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 78.53 ± 0.16 | kJ/mol | DM | Oonk, van Genderen, et al., 2000 | AC |
ΔsubH° | 78.5 ± 0.4 | kJ/mol | ME,TE,DM | Oonk, van der Linde, et al., 1998 | Based on data from 279. to 355. K.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
394.2 | 0.019 | Aldrich Chemical Company Inc., 1990 | BS |
525.2 | 1.01 | Weast and Grasselli, 1989 | BS |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
19.38 | 363.5 | van Miltenburg, Oonk, et al., 2001 | AC |
19.13 | 363.3 | Acree, 1991 | AC |
19.614 | 363.25 | Narbutt, 1918, 2 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
54.0 | 363.25 | Narbutt, 1918, 2 | DH |
Gas phase ion energetics data
Go To: Top, Phase change 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 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
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.52 | PE | Behan, Johnstone, et al., 1976 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H4Br+ | 12.04 | I | EI | Howe and Williams, 1969 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics 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
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-9318 |
NIST MS number | 228550 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, 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.
Narbutt, 1918
Narbutt, J.,
The specific heats and heats of melting of dichlorobenzene, bromochlorobenzene, dibromobenzene, bromiodobenzene and diiodobenzenes: I,
Z. Elektrochem. Angew. Phys. Chem., 1918, 24, 339-42. [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]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
van Miltenburg, Oonk, et al., 2001
van Miltenburg, J. Cees; Oonk, Harry A.J.; van den Berg, Gerrit J.K.,
Low-Temperature Heat Capacities and Derived Thermodynamic Functions of Para-Substituted Halogen Benzenes. 2. p -Bromoiodobenzene and p -Diiodobenzene,
J. Chem. Eng. Data, 2001, 46, 1, 84-89, https://doi.org/10.1021/je000068u
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Narbutt, 1918, 2
Narbutt, J.,
Die Spezifischen Warmen und Schmelzwarmen der dichloro-, chlorbrom-, dibrom-, bromjod-, und dijodbenzole. I,
Z. Elektrochem., 1918, 24, 339-342. [all data]
Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W.,
An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes,
Org. Mass Spectrom., 1976, 11, 207. [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, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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