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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 bullet 2-Propanone, 1,1,1,3,3-pentafluoro-)

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

Quantity Value Units Method Reference Comment
Deltar26.1 ± 1.0kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar23.4kcal/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
Deltar23.9cal/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
Deltar17.2 ± 1.0kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar16.3 ± 2.0kcal/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
Deltar337.5 ± 4.2kcal/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
Deltar330.7 ± 4.1kcal/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- bullet 2-Propanone, 1,1,1,3,3-pentafluoro-)

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

Quantity Value Units Method Reference Comment
Deltar25.8 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.4cal/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
Deltar17.9 ± 2.3kcal/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
Deltar337.5 ± 4.2kcal/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
Deltar330.7 ± 4.1kcal/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- bullet 2-Propanone, 1,1,1,3,3-pentafluoro-)

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

Quantity Value Units Method Reference Comment
Deltar25.8 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.4cal/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
Deltar17.9 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

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

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

Quantity Value Units Method Reference Comment
Deltar26.1 ± 1.0kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar23.4kcal/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
Deltar23.9cal/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
Deltar17.2 ± 1.0kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Deltar16.3 ± 2.0kcal/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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Mass 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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Metcalfe and Phillips, 1976
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 17457
Instrument Pye-Unicam SP 1800

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, NIST Free Links, 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]

Metcalfe and Phillips, 1976
Metcalfe, J.; Phillips, D., J. Chem. Soc., Faraday Trans. II, 1976, 1574. [all data]


Notes

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