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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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
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, 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.
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, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy 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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