3-Chlorobenzyl alcohol
- Formula: C7H7ClO
- Molecular weight: 142.583
- IUPAC Standard InChI: InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
- IUPAC Standard InChIKey: ZSRDNPVYGSFUMD-UHFFFAOYSA-N
- CAS Registry Number: 873-63-2
- 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: m-Chlorobenzyl alcohol; Benzenemethanol, 3-chloro-
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Phase change 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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 510.2 | K | N/A | Aldrich Chemical Company Inc., 1990 |
Gas phase ion energetics data
Go To: Top, Phase change 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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.51 | EI | Russell, Freiser, et al., 1983 | LBLHLM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H7+ | 10.00 | ? | EI | Russell, Freiser, et al., 1983 | LBLHLM |
| C7H7O+ | 9.33 | Cl | EI | Russell, Freiser, et al., 1983 | LBLHLM |
De-protonation reactions
C7H6ClO- + =
By formula: C7H6ClO- + H+ = C7H7ClO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 363.9 ± 2.1 | kcal/mol | G+TS | Mustanir, Than, et al., 2005 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 357.3 ± 2.0 | kcal/mol | IMRE | Mustanir, Than, et al., 2005 | gas phase; B |
References
Go To: Top, Phase change 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.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Russell, Freiser, et al., 1983
Russell, D.H.; Freiser, B.S.; McBay, E.H.; Canada, D.C.,
The structure of decomposing [C7H7O]+ ions: Benzyl versus tropylium ion structures,
Org. Mass Spectrom., 1983, 18, 474. [all data]
Mustanir, Than, et al., 2005
Mustanir; Than, S.; Mishima, M.,
Substituent effects on the gas phase acidity of phenylacetylenes and benzyl alcohols,
Bull. Chem. Soc. Japan, 2005, 78, 1, 147-153, https://doi.org/10.1246/bcsj.78.147
. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point 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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