Acetamide, 2,2,2-trichloro-
- Formula: C2H2Cl3NO
- Molecular weight: 162.402
- IUPAC Standard InChI: InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)
- IUPAC Standard InChIKey: UPQQXPKAYZYUKO-UHFFFAOYSA-N
- CAS Registry Number: 594-65-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: α,α,α-Trichloroacetamide; Trichloroacetamide; 2,2,2-Trichloroacetamide; Acetamide, α-trichloro-; Amid kyseliny trichloroctove; 2,2,2-Chloroacetamide
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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 |
|---|---|---|---|
| 10.53 | PE | Overman, Taylor, et al., 1978 | Vertical value; LLK |
De-protonation reactions
C2HCl3NO- + =
By formula: C2HCl3NO- + H+ = C2H2Cl3NO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1436. ± 8.8 | kJ/mol | G+TS | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1406. ± 8.4 | kJ/mol | IMRE | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale; 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.
Overman, Taylor, et al., 1978
Overman, L.E.; Taylor, G.F.; Houk, K.N.; Domelsmith, L.N.,
Diels-Alder reactions between trans-1-N-acylamino-1,3-dienes and methyl acrylate. A correlation between diene photoelectron ionization potentials and reactivity, stereoselectivity, and regioselectivity,
J. Am. Chem. Soc., 1978, 100, 3182. [all data]
Taft, 1987
Taft, R.W.,
The Nature and Analysis of Substitutent Electronic Effects,
Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [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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