Acetic acid, 4-chlorophenyl ester
- Formula: C8H7ClO2
- Molecular weight: 170.593
- IUPAC Standard InChI: InChI=1S/C8H7ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
- IUPAC Standard InChIKey: KEUPLGRNURQXAR-UHFFFAOYSA-N
- CAS Registry Number: 876-27-7
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Acetic acid, p-chlorophenyl ester; p-Acetoxychlorobenzene; p-Chlorophenyl acetate; 4-Chlorophenyl acetate; Phenol, p-chloro-, acetate; p-Chlorfenylester kyseliny octove; 4-Chlorophenol, acetate
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 8.8 ± 0.2 | EI | Gamble, Gilbert, et al., 1971 |
| 8.42 ± 0.03 | EI | Benezra and Bursey, 1971 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H3O+ | 12.7 ± 0.2 | ? | EI | Gamble, Gilbert, et al., 1971 | |
| C2H3O+ | 12.39 ± 0.03 | ? | EI | Benezra and Bursey, 1971 | |
| C6H5OCl+ | 10.2 ± 0.2 | CH2=C=O | EI | Gamble, Gilbert, et al., 1971 | |
| C6H5OCl+ | 9.60 ± 0.03 | CH2=C=O | EI | Benezra and Bursey, 1971 |
Mass spectrum (electron ionization)
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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-8395 |
| NIST MS number | 241559 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 160. | 1203. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
| Capillary | SE-30 | 180. | 1224. | Tarjan, Nyiredy, et al., 1989 | |
| Capillary | OV-101 | 160. | 1203. | Haken and Korhonen, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
| Capillary | OV-101 | 180. | 1224. | Haken and Korhonen, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
| Capillary | OV-101 | 200. | 1228. | Haken and Korhonen, 1983 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-351 | 160. | 1870. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gamble, Gilbert, et al., 1971
Gamble, A.A.; Gilbert, J.R.; Tillett, J.G.,
Substituent effects on the mass spectra of substituted phenyl acetates,
Org. Mass Spectrom., 1971, 5, 1093. [all data]
Benezra and Bursey, 1971
Benezra, S.A.; Bursey, M.M.,
ortho-Effects on ordering factors in mass spectral rearrangements. Loss of keten from halogenated phenyl acetates and acetanilides,
J. Chem. Soc. B, 1971, 1515. [all data]
Evans and Haken, 1989
Evans, M.B.; Haken, J.K.,
Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds,
J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5
. [all data]
Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M.,
Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography,
J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8
. [all data]
Haken and Korhonen, 1983
Haken, J.K.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates,
J. Chromatogr., 1983, 257, 267-273, https://doi.org/10.1016/S0021-9673(01)88182-6
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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