Benzene, 1,2-dibromo-
- Formula: C6H4Br2
- Molecular weight: 235.904
- IUPAC Standard InChI: InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H
- IUPAC Standard InChIKey: WQONPSCCEXUXTQ-UHFFFAOYSA-N
- CAS Registry Number: 583-53-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Benzene, o-dibromo-; o-Dibromobenzene; 1,2-Dibromobenzene; ortho-Dibromobenzene; O-dichlorobenzene
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Condensed phase thermochemistry data
Go To: Top, 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: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 196.8 | 298.15 | Narbutt, 1918 | T = 200 to 375 K. Cp = 0.17994 + 0.0002140t. Cp value calculated from equation. |
Gas phase ion energetics data
Go To: Top, Condensed phase 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.98 ± 0.02 | PIPECO | Olesik, Baer, et al., 1986 | LBLHLM |
| 8.91 ± 0.02 | PI | Moini and Leroi, 1986 | LBLHLM |
| 8.9 | PE | Kimura, Katsumata, et al., 1981 | LLK |
| 9.05 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
| 8.99 ± 0.03 | PE | Cvitas and Klasinc, 1977 | Vertical value; LLK |
| 9.02 | PE | Streets and Ceasar, 1973 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H4+ | 12.4 ± 0.1 | Br2 | PI | Moini and Leroi, 1986 | LBLHLM |
| C6H4Br+ | 12.16 ± 0.05 | Br | PI | Moini and Leroi, 1986 | LBLHLM |
References
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, 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.,
Die Spezifischen Warmen und Schmelzwarmen der dichloro-, chlorbrom-, dibrom-, bromjod-, und dijodbenzole. I,
Z. Elektrochem., 1918, 24, 339-342. [all data]
Olesik, Baer, et al., 1986
Olesik, S.; Baer, T.; Morrow, J.C.,
Dissociation rates of energy-selected dichloro- and dibromobenzene ions,
J. Phys. Chem., 1986, 90, 3563. [all data]
Moini and Leroi, 1986
Moini, M.; Leroi, G.E.,
Photoionization and fragmentation of o-, m- and p-dibromobenzene: Isomer scrambling and product thermochemistry,
J. Phys. Chem., 1986, 90, 4002. [all data]
Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]
Cvitas and Klasinc, 1977
Cvitas, T.; Klasinc, L.,
Photoelectron spectra of bromobenzenes,
Croat. Chem. Acta., 1977, 50, 291. [all data]
Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P.,
Inductive mesomeric effects on the π orbitals of halobenzenes,
Mol. Phys., 1973, 26, 1037. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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