- Formula: C3H3F3O
- Molecular weight: 112.0505
- IUPAC Standard InChI:
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- IUPAC Standard InChIKey: FHUDAMLDXFJHJE-UHFFFAOYSA-N
- CAS Registry Number: 421-50-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Methyl trifluoromethyl ketone; Trifluoromethyl methyl ketone; 1,1,1-Trifluoro-2-propanone; 1,1,1-Trifluoroacetone; 3,3,3-Trifluoroacetone; CH3COCF3
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Reaction thermochemistry 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 compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
C3H2F3O- + =
By formula: C3H2F3O- + H+ = C3H3F3O
|rH°||349.2 ± 2.1||kcal/mol||G+TS||Taft, 1987||gas phase; value altered from reference due to change in acidity scale; B|
|rH°||350.3 ± 3.5||kcal/mol||G+TS||Cumming and Kebarle, 1978||gas phase; B|
|rG°||342.1 ± 2.0||kcal/mol||IMRE||Taft, 1987||gas phase; value altered from reference due to change in acidity scale; B|
|rG°||343.2 ± 2.0||kcal/mol||IMRE||Cumming and Kebarle, 1978||gas phase; B|
CN- + = (CN- )
By formula: CN- + C3H3F3O = (CN- C3H3F3O)
|rH°||20.4 ± 3.5||kcal/mol||IMRE||Larson and McMahon, 1987||gas phase; B,M|
|rS°||25.3||cal/mol*K||N/A||Larson and McMahon, 1987||gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M|
|rG°||12.9 ± 2.3||kcal/mol||IMRE||Larson and McMahon, 1987||gas phase; B,M|
+ = C3H3ClF3O-
By formula: Cl- + C3H3F3O = C3H3ClF3O-
|rH°||13.7 ± 1.0||kcal/mol||TDAs||Bofdanov and McMahon, 2002||gas phase; B|
|rG°||8.2 ± 1.0||kcal/mol||TDAs||Bofdanov and McMahon, 2002||gas phase; B|
(CAS Reg. No. 130935-18-1 4294967295) + = CAS Reg. No. 130935-18-1
By formula: (CAS Reg. No. 130935-18-1 4294967295C3H3F3O) + C3H3F3O = CAS Reg. No. 130935-18-1
|rH°||53.8 ± 2.5||kcal/mol||N/A||Caldwell, McMahon, et al., 1985||gas phase; value altered from reference due to change in acidity scale; B|
Go To: Top, Reaction thermochemistry data, Notes
Taft, R.W., The Nature and Analysis of Substitutent Electronic Effects, Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]
Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]
Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]
Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]
Bofdanov and McMahon, 2002
Bofdanov, B.; McMahon, T.B., Structures, Thermochemistry, and Infrared Spectra of Chloride Ion-Fluorinated Acetone Complexes and Neutral Fluorinated Acetones in the Gas Phase: Experiment and Theory, Int. J. Mass Spectrom., 2002, 219, 3, 593-613, https://doi.org/10.1016/S1387-3806(02)00745-5 . [all data]
Caldwell, McMahon, et al., 1985
Caldwell, G.; McMahon, T.B.; Kebarle, P.; Bartmess, J.E.; Kiplinger, J.P., Methyl substituent effects in the gas phase acidities of halosubstituted oxygen acids. A realignment with substituent effects in solution, J. Am. Chem. Soc., 1985, 107, 80. [all data]
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions rS° Entropy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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