Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

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

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Phase change data

Go To: Top, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

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

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltar349.2 ± 2.1kcal/molG+TSTaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar350.3 ± 3.5kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar342.1 ± 2.0kcal/molIMRETaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar343.2 ± 2.0kcal/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
Deltar20.4 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar25.3cal/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
Deltar12.9 ± 2.3kcal/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
Deltar13.7 ± 1.0kcal/molTDAsBofdanov and McMahon, 2002gas phase; B
Quantity Value Units Method Reference Comment
Deltar8.2 ± 1.0kcal/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
Deltar53.8 ± 2.5kcal/molN/ACaldwell, McMahon, et al., 1985gas phase; value altered from reference due to change in acidity scale; B

IR Spectrum

Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Phase change data, Reaction thermochemistry data, IR Spectrum, 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

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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

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.


References

Go To: Top, Phase change data, Reaction thermochemistry data, IR Spectrum, 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.

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]


Notes

Go To: Top, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References