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2-Propanone, 1,1,1-trifluoro-

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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, Kenneth Kroenlein director

Quantity Value Units Method Reference Comment
Tboil295.KN/AFarchan Laboratories, 1990BS
Tboil293. - 297.KN/APCR Inc., 1990BS
Tboil294.7KN/AWeast and Grasselli, 1989BS
Tboil295.1KN/ASwarts, 1927Uncertainty assigned by TRC = 1. K; TRC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

C3H2F3O- + Hydrogen cation = 2-Propanone, 1,1,1-trifluoro-

By formula: C3H2F3O- + H+ = C3H3F3O

Quantity Value Units Method Reference Comment
Deltar1461. ± 8.8kJ/molG+TSTaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar1466. ± 15.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar1431. ± 8.4kJ/molIMRETaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar1436. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

CN- + 2-Propanone, 1,1,1-trifluoro- = (CN- bullet 2-Propanone, 1,1,1-trifluoro-)

By formula: CN- + C3H3F3O = (CN- bullet C3H3F3O)

Quantity Value Units Method Reference Comment
Deltar85. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar106.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
Deltar54.0 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

Chlorine anion + 2-Propanone, 1,1,1-trifluoro- = C3H3ClF3O-

By formula: Cl- + C3H3F3O = C3H3ClF3O-

Quantity Value Units Method Reference Comment
Deltar57.3 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Quantity Value Units Method Reference Comment
Deltar34. ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B

(CAS Reg. No. 130935-18-1 bullet 42949672952-Propanone, 1,1,1-trifluoro-) + 2-Propanone, 1,1,1-trifluoro- = CAS Reg. No. 130935-18-1

By formula: (CAS Reg. No. 130935-18-1 bullet 4294967295C3H3F3O) + C3H3F3O = CAS Reg. No. 130935-18-1

Quantity Value Units Method Reference Comment
Deltar225. ± 10.kJ/molN/ACaldwell, McMahon, et al., 1985gas phase; value altered from reference due to change in acidity scale; B

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
140.8900.MN/A

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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
Proton affinity (review)723.9kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity692.0kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.67 ± 0.01PECocksey, Eland, et al., 1971LLK
11.00 ± 0.02PEYoung and Cheng, 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF3+14.6?EIMajer, Olavesen, et al., 1971LLK
CH3+14.60?EIMajer, Patrick, et al., 1961RDSH
C2H3O+11.45?EIMajer, Olavesen, et al., 1971LLK
C2H3O+11.45CF3EIMajer, Patrick, et al., 1961RDSH

De-protonation reactions

C3H2F3O- + Hydrogen cation = 2-Propanone, 1,1,1-trifluoro-

By formula: C3H2F3O- + H+ = C3H3F3O

Quantity Value Units Method Reference Comment
Deltar1461. ± 8.8kJ/molG+TSTaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar1466. ± 15.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar1431. ± 8.4kJ/molIMRETaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar1436. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; 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 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-trifluoro- = (CN- bullet 2-Propanone, 1,1,1-trifluoro-)

By formula: CN- + C3H3F3O = (CN- bullet C3H3F3O)

Quantity Value Units Method Reference Comment
Deltar85. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar106.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
Deltar54.0 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

Chlorine anion + 2-Propanone, 1,1,1-trifluoro- = C3H3ClF3O-

By formula: Cl- + C3H3F3O = C3H3ClF3O-

Quantity Value Units Method Reference Comment
Deltar57.3 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Quantity Value Units Method Reference Comment
Deltar34. ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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 Japan AIST/NIMC Database- Spectrum MS-IW-2334
NIST MS number 235630

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Gas Chromatography

Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), NIST Free Links, References, Notes

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101459.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

References

Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [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]

Swarts, 1927
Swarts, F., Trifluorodimethyl Ketone, Bull. Sci. Acad. Roy. Belg., 1927, 13m, 175-80. [all data]

Taft, 1987
Taft, R.W., The Nature and Analysis of Substitutent Electronic Effects, Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [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]

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]

Caldwell, McMahon, et al., 1985
Caldwell, G.; McMahon, T.B.; Kebarle, P.; Bartmess, J.E.; Kiplinger, J.P., Methyl substituent effects in the gas phase acidities of halosubstituted oxygen acids. A realignment with substituent effects in solution, J. Am. Chem. Soc., 1985, 107, 80. [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]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [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]

Majer, Patrick, et al., 1961
Majer, J.R.; Patrick, C.R.; Robb, J.C., Appearance potentials of the acetyl radical-ion, J. Chem. Soc. Faraday Trans., 1961, 57, 14. [all data]

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


Notes

Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References