Benzene, 1,2,4-trichloro-
- Formula: C6H3Cl3
- Molecular weight: 181.447
- IUPAC Standard InChI: InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
- IUPAC Standard InChIKey: PBKONEOXTCPAFI-UHFFFAOYSA-N
- CAS Registry Number: 120-82-1
- 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: Hostetex L-PEC; 1,2,4-Trichlorobenzene; 1,2,4-Trichlorobenzol; unsym-Trichlorobenzene; Trojchlorobenzen; 1,2,5-Trichlorobenzene; 1,3,4-Trichlorobenzene; Hipochem GM; NSC 406697
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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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.04 ± 0.03 | PE | Ruscic, Klasinc, et al., 1981 | LLK |
De-protonation reactions
C6H2Cl3- + =
By formula: C6H2Cl3- + H+ = C6H3Cl3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1549. ± 8.8 | kJ/mol | G+TS | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,4-trichlorobenzene. Anion assigned based on ab initio calculations.; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1517. ± 8.4 | kJ/mol | IMRE | Schlosser, Marzi, et al., 2001 | gas phase; Acid: 1,2,4-trichlorobenzene. Anion assigned based on ab initio calculations.; B |
References
Go To: Top, 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.
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]
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 ion energetics data, References
- Symbols used in this document:
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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