Benzene, pentachloro-
- Formula: C6HCl5
- Molecular weight: 250.337
- IUPAC Standard InChI: InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
- IUPAC Standard InChIKey: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
- CAS Registry Number: 608-93-5
- 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: Pentachlorobenzene; 1,2,3,4,5-Pentachlorobenzene; QCB; PCP; Rcra waste number U183
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -40.0 ± 8.7 | kJ/mol | Ccb | Platonov, Simulin, et al., 1985 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°solid | -2502.1 ± 0.8 | kJ/mol | Ccb | Platonov, Simulin, et al., 1985 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.729 ± 0.087 | IMRE | Knighton, Bognar, et al., 1995 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.8 | PE | Ruscic, Klasinc, et al., 1981 | LLK |
| 9.21 ± 0.03 | PE | Ruscic, Klasinc, et al., 1981 | Vertical value; LLK |
| 9.11 | PE | Streets and Ceasar, 1973 | Vertical value; LLK |
De-protonation reactions
C6Cl5- + =
By formula: C6Cl5- + H+ = C6HCl5
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1486. ± 8.8 | kJ/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1454. ± 8.4 | kJ/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; B |
References
Go To: Top, Gas phase thermochemistry data, 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.
Platonov, Simulin, et al., 1985
Platonov, V.A.; Simulin, Yu.N.; Rozenberg, M.M.,
Standard heat of formation of pentachlorobenzene. Calculation of ΔHc°(g) and ΔEs°(g) of polychlorobenzenes by the Tatevskii method,
Russ. J. Phys. Chem. (Engl. Transl.), 1985, 59, 814-817. [all data]
Knighton, Bognar, et al., 1995
Knighton, W.B.; Bognar, J.A.; Grimsrud, E.P.,
Reactions of Selected Molecular Anions with Oxygen,
J. Mass Spectrom., 1995, 30, 4, 557, https://doi.org/10.1002/jms.1190300406
. [all data]
Ruscic, Klasinc, et al., 1981
Ruscic, B.; Klasinc, L.; Wolf, A.; Knop, J.V.,
Photoelectron spectra of and Ab initio calculations on chlorobenzenes. 2. Trichlorobenzenes, tetrachlorobenzenes, and pentachlorobenzene,
J. Phys. Chem., 1981, 85, 1490. [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]
Schlosser, Marzi, et al., 2001
Schlosser, M.; Marzi, E.; Cottet, F.; Buker, H.H.; Nibbering, N.M.M.,
The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data,
Chem. Eur. J., 2001, 7, 16, 3511-3516, https://doi.org/10.1002/1521-3765(20010817)7:16<3511::AID-CHEM3511>3.0.CO;2-U
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions 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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