2-Propanone, 1-chloro-
- Formula: C3H5ClO
- Molecular weight: 92.524
- IUPAC Standard InChIKey: BULLHNJGPPOUOX-UHFFFAOYSA-N
- CAS Registry Number: 78-95-5
- 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: α-Chloroacetone; Acetonyl chloride; Chloroacetone; Chloromethyl methyl ketone; Chloropropanone; Monochloroacetone; 1-Chloro-2-propanone; 3-Chloro-2-propanone; CH3COCH2Cl; 1-Chloropropanone; Acetone, chloro-; Chloracetone; Monochloracetone; A-Stoff; Tonite; UN 1695; Chloro-2-propanone; NSC 30673
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Gas phase ion energetics data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.92 ± 0.03 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.98 ± 0.01 | PE | Cocksey, Eland, et al., 1971 | LLK |
10.00 ± 0.01 | EI | Foffani, Pignataro, et al., 1964 | RDSH |
9.98 ± 0.13 | EI | Foffani, Pignataro, et al., 1963 | RDSH |
9.91 ± 0.03 | PI | Vilesov, 1960 | RDSH |
9.88 | PE | Olivato, Guerrero, et al., 1984 | Vertical value; LBLHLM |
9.93 ± 0.02 | PE | Young and Cheng, 1976 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH2Cl+ | 13.8 ± 0.07 | ? | EI | Foffani, Pignataro, et al., 1963 | RDSH |
CH3+ | 13.9 ± 0.20 | ? | EI | Foffani, Pignataro, et al., 1963 | RDSH |
C2H2OCl+ | 11.97 ± 0.11 | CH3 | EI | Foffani, Pignataro, et al., 1963 | RDSH |
C2H3O+ | 10.29 ± 0.04 | CH2Cl | EI | Foffani, Pignataro, et al., 1963 | RDSH |
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.
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Foffani, Pignataro, et al., 1964
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F.,
Ionization potentials and substituent effects for aromatic carbonyl compounds,
Z. Physik. Chem. (Frankfurt), 1964, 42, 221. [all data]
Foffani, Pignataro, et al., 1963
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F.,
Mass spectra of diazocompounds. I. Diazocarbonyl compounds,
Nuovo Cimento, 1963, 29, 918. [all data]
Vilesov, 1960
Vilesov, F.I.,
The photoionization of vapors of compounds whose molecules contain carbonyl groups,
Dokl. Phys. Chem., 1960, 132, 521, In original 1332. [all data]
Olivato, Guerrero, et al., 1984
Olivato, P.R.; Guerrero, S.A.; Modelli, A.; Granozzi, G.; Jones, D.; Distefano, G.,
Electronic interaction in heterosubstituted acetones studied by means of ultraviolet photoelectron and electron transmission spectroscopy,
J. Chem. Soc. Perkin Trans. 2, 1984, 1505. [all data]
Young and Cheng, 1976
Young, V.Y.; Cheng, K.L.,
The photoelectron spectra of halogen substituted acetones,
J. Chem. Phys., 1976, 65, 3187. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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