2-Propanone, 1,1,1,3,3-pentafluoro-


Reaction thermochemistry 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
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.

Individual Reactions

Chlorine anion + 2-Propanone, 1,1,1,3,3-pentafluoro- = (Chlorine anion • 2-Propanone, 1,1,1,3,3-pentafluoro-)

By formula: Cl- + C3HF5O = (Cl- • C3HF5O)

Quantity Value Units Method Reference Comment
Δr109. ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr97.9kJ/molICRLarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr100.J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr72.0 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr68.2 ± 8.4kJ/molIMRELarson and McMahon, 1984, 2gas phase; B,M,M

C3F5O- + Hydrogen cation = 2-Propanone, 1,1,1,3,3-pentafluoro-

By formula: C3F5O- + H+ = C3HF5O

Quantity Value Units Method Reference Comment
Δr1412. ± 18.kJ/molG+TSFarid and McMahon, 1980gas phase; Between FCH2CO2H, HCl; nearer to HCl; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1384. ± 17.kJ/molIMRBFarid and McMahon, 1980gas phase; Between FCH2CO2H, HCl; nearer to HCl; value altered from reference due to change in acidity scale; B

CN- + 2-Propanone, 1,1,1,3,3-pentafluoro- = (CN- • 2-Propanone, 1,1,1,3,3-pentafluoro-)

By formula: CN- + C3HF5O = (CN- • C3HF5O)

Quantity Value Units Method Reference Comment
Δr108. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr74.9 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

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 by: John E. Bartmess

De-protonation reactions

C3F5O- + Hydrogen cation = 2-Propanone, 1,1,1,3,3-pentafluoro-

By formula: C3F5O- + H+ = C3HF5O

Quantity Value Units Method Reference Comment
Δr1412. ± 18.kJ/molG+TSFarid and McMahon, 1980gas phase; Between FCH2CO2H, HCl; nearer to HCl; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr1384. ± 17.kJ/molIMRBFarid and McMahon, 1980gas phase; Between FCH2CO2H, HCl; nearer to HCl; value altered from reference due to change in acidity scale

Ion clustering 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
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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CN- + 2-Propanone, 1,1,1,3,3-pentafluoro- = (CN- • 2-Propanone, 1,1,1,3,3-pentafluoro-)

By formula: CN- + C3HF5O = (CN- • C3HF5O)

Quantity Value Units Method Reference Comment
Δr108. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr74.9 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

Chlorine anion + 2-Propanone, 1,1,1,3,3-pentafluoro- = (Chlorine anion • 2-Propanone, 1,1,1,3,3-pentafluoro-)

By formula: Cl- + C3HF5O = (Cl- • C3HF5O)

Quantity Value Units Method Reference Comment
Δr109. ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr97.9kJ/molICRLarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr100.J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr72.0 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr68.2 ± 8.4kJ/molIMRELarson and McMahon, 1984, 2gas phase; B,M,M

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 J.B.HYNES HYNES CHEM. RES. CORP., DURHAM, N. C., USA
NIST MS number 4573

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References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ion cyclotron resonance halide-exchange equilibria, J. Phys. Chem., 1984, 88, 1083. [all data]

Farid and McMahon, 1980
Farid, R.; McMahon, T.B., The gas phase acidities of fluorinated acetones. An ICR investigation of the role of fluorine substituents in the stabilization of planar carbanions, Can. J. Chem., 1980, 58, 2307. [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]


Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References