2-Propanone, 1,1,1,3,3,3-hexafluoro-

• Formula: C₃F₆O
• Molecular weight: 166.0219
• IUPAC Standard InChI: InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9 Copy

  
• IUPAC Standard InChIKey: VBZWSGALLODQNC-UHFFFAOYSA-N Copy
• CAS Registry Number: 684-16-2
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Hexafluoroacetone; GC 7887; Perfluoro-2-propanone; Perfluoroacetone; (CF3)2CO; Hexafluoropropanone; Acetone, hexafluoro-; NCI-C56440; 1,1,1,3,3,3-Hexafluoro-2-propanone; 6FK; UN 2420; 2-Propanone, hexafluoro-; NSC 202438
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Reaction thermochemistry data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Gas phase 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.

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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DH - Eugene S. Domalski and Elizabeth D. Hearing

Enthalpy of vaporization

Entropy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Enthalpy of fusion

Entropy of fusion

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
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

References

Go To: Top, Gas phase thermochemistry data, Phase change data, 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.

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

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]

Plaush and Pace, 1967
Plaush, A.C.; Pace, E.L., Thermodynamic properties of hexafluoroacetone from 12 k to its normal boiling point an estimate of the barrier to internal rotation from the entropy of the gas, J. Chem. Phys., 1967, 47, 44-8. [all data]

Mousa, Kay, et al., 1972
Mousa, A.H.N.; Kay, W.B.; Kreglewski, A., The critical constants of binary mixtures of certain perfluoro-compounds with alkanes, J. Chem. Thermodyn., 1972, 4, 301-11. [all data]

Plaush and Pace, 1967, 2
Plaush, A.C.; Pace, E.L., Thermodynamic properties of hexafluoroacetone from 12K to its normal boiling point. An estimate of the barrier to internal rotation from the entropy of the gas, J. Chem. Phys., 1967, 47, 44-48. [all data]

Murphy, 1964
Murphy, Kevin P., The Vapor Pressure of Hexoafluoro and Pentafluorochloroacetone., J. Chem. Eng. Data, 1964, 9, 2, 259-260, https://doi.org/10.1021/je60021a041 . [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]

McDonald and Chowdhury, 1985
McDonald, R.N.; Chowdhury, A.K., Gas-Phase Ion-Molecule Reactions of Dioxygen Anion Radical (O₂^-.), J. Am. Chem. Soc., 1985, 107, 14, 4123, https://doi.org/10.1021/ja00300a005 . [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H., Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules, J. Am. Chem. Soc., 1972, 94, 1451. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [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]

Majer, Olavesen, et al., 1971
Majer, J.R.; Olavesen, C.; Robb, J.C., Wavelength effect in the photolysis of halogenated ketones, J. Chem. Soc. B, 1971, 48. [all data]

Harland and Thynne, 1970
Harland, P.; Thynne, J.C.J., Positive and negative ion formation in hexafluoroacetone by electron impact, J. Phys. Chem., 1970, 74, 52. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, References

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  Pc	Critical pressure
  Tboil	Boiling point
  Tc	Critical temperature
  Ttriple	Triple point temperature
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔfusS	Entropy of fusion
  ΔvapH	Enthalpy of vaporization
  ΔvapS	Entropy of vaporization
  ρc	Critical density

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