Propane, 1,1,1-trifluoro-

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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

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Individual Reactions

C3H4F3- + Hydrogen cation = Propane, 1,1,1-trifluoro-

By formula: C3H4F3- + H+ = C3H5F3

Quantity Value Units Method Reference Comment
Δr406.0 ± 3.5kcal/molCIDTGraul and Squires, 1990gas phase
Δr<403.00kcal/molCIDTGraul and Squires, 1988gas phase
Quantity Value Units Method Reference Comment
Δr398.5 ± 3.6kcal/molH-TSGraul and Squires, 1990gas 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 compiled as indicated in comments:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF3+14.8 ± 0.1?EISteele and Stone, 1962RDSH
CHF2+15.9 ± 0.1?EISteele and Stone, 1962RDSH
CH2F+15.7 ± 0.3?EISteele and Stone, 1962RDSH
C2H3+15.3 ± 0.1?EISteele and Stone, 1962RDSH
C2H4+13.0 ± 0.2?EISteele and Stone, 1962RDSH
C2H5+12.82 ± 0.02?EISteele and Stone, 1962RDSH
C3H3F2+13.6 ± 0.1?EISteele and Stone, 1962RDSH
C3H4F+15.8 ± 0.1?EISteele and Stone, 1962RDSH
C3H4F2+12.53 ± 0.04?EISteele and Stone, 1962RDSH
C3H5F2+14.9 ± 0.2FEISteele and Stone, 1962RDSH

De-protonation reactions

C3H4F3- + Hydrogen cation = Propane, 1,1,1-trifluoro-

By formula: C3H4F3- + H+ = C3H5F3

Quantity Value Units Method Reference Comment
Δr406.0 ± 3.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Δr<403.00kcal/molCIDTGraul and Squires, 1988gas phase; B
Quantity Value Units Method Reference Comment
Δr398.5 ± 3.6kcal/molH-TSGraul and Squires, 1990gas phase; B

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 Thomas J.Bruno
NIST MS number 215681

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Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101361.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

References

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

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Graul and Squires, 1988
Graul, S.T.; Squires, R.R., On the Existence of Alkyl Carbanions in the Gas Phase, J. Am. Chem. Soc., 1988, 110, 2, 607, https://doi.org/10.1021/ja00210a054 . [all data]

Steele and Stone, 1962
Steele, W.C.; Stone, F.G.A., An electron impact study of 1,1,1-trifluoroethane, 1,1,1-trifluoropropane and 3,3,3-trifluoropropene, J. Am. Chem. Soc., 1962, 84, 3450. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]


Notes

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