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2-Propanone, 1-fluoro-


Phase change 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: Robert L. Brown and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil348.2KN/AWeast and Grasselli, 1989 

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 by: John E. Bartmess

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

C3H4FO- + Hydrogen cation = 2-Propanone, 1-fluoro-

By formula: C3H4FO- + H+ = C3H5FO

Quantity Value Units Method Reference Comment
Deltar1496. ± 15.kJ/molG+TSFarid and McMahon, 1980gas phase; Between pyrrole, MeNO2; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1465. ± 15.kJ/molIMRBFarid and McMahon, 1980gas phase; Between pyrrole, MeNO2; value altered from reference due to change in acidity scale

C3H4FO- + Hydrogen cation = 2-Propanone, 1-fluoro-

By formula: C3H4FO- + H+ = C3H5FO

Quantity Value Units Method Reference Comment
Deltar1532. ± 17.kJ/molG+TSClair and McMahon, 1980gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1503. ± 17.kJ/molIMRBClair and McMahon, 1980gas phase; value altered from reference due to change in acidity scale

Chlorine anion + 2-Propanone, 1-fluoro- = C3H5ClFO-

By formula: Cl- + C3H5FO = C3H5ClFO-

Quantity Value Units Method Reference Comment
Deltar77.0 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase
Quantity Value Units Method Reference Comment
Deltar46.4 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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

Quantity Value Units Method Reference Comment
Proton affinity (review)795.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity763.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.9PEYoung and Cheng, 1976LLK
10.20PEOlivato, Guerrero, et al., 1984Vertical value; LBLHLM
10.20 ± 0.02PEYoung and Cheng, 1976Vertical value; LLK

De-protonation reactions

C3H4FO- + Hydrogen cation = 2-Propanone, 1-fluoro-

By formula: C3H4FO- + H+ = C3H5FO

Quantity Value Units Method Reference Comment
Deltar1496. ± 15.kJ/molG+TSFarid and McMahon, 1980gas phase; Between pyrrole, MeNO2; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1465. ± 15.kJ/molIMRBFarid and McMahon, 1980gas phase; Between pyrrole, MeNO2; value altered from reference due to change in acidity scale; B

C3H4FO- + Hydrogen cation = 2-Propanone, 1-fluoro-

By formula: C3H4FO- + H+ = C3H5FO

Quantity Value Units Method Reference Comment
Deltar1532. ± 17.kJ/molG+TSClair and McMahon, 1980gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1503. ± 17.kJ/molIMRBClair and McMahon, 1980gas phase; value altered from reference due to change in acidity scale; B

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 by: John E. Bartmess

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

Chlorine anion + 2-Propanone, 1-fluoro- = C3H5ClFO-

By formula: Cl- + C3H5FO = C3H5ClFO-

Quantity Value Units Method Reference Comment
Deltar77.0 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase
Quantity Value Units Method Reference Comment
Deltar46.4 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase

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 Japan AIST/NIMC Database- Spectrum MS-NW-6796
NIST MS number 235252

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References

Go To: Top, Phase change data, 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.

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

Clair and McMahon, 1980
Clair, R.L.; McMahon, T.B., An ion cyclotron resonance study of base-induced elimination reactions of fluorinated alcohols and unimolecular loss of HF from chemically activated fluoroalkoxide ions, Int. J. Mass Spectrom. Ion Phys., 1980, 33, 21. [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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [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]

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]


Notes

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