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2,4-Pentanedione, 1,1,1-trifluoro-

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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.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-1003.3 ± 3.3kJ/molCcrErastov, Kolesov, et al., 1984Hf-gas-(enol)
Deltafgas-993.3 ± 3.4kJ/molCcrErastov, Kolesov, et al., 1984Hf-gas-(keto)

Condensed 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.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-1040.2 ± 3.3kJ/molCcrErastov, Kolesov, et al., 1984Hf-gas-(enol)
Quantity Value Units Method Reference Comment
Deltacliquid-2179.9 ± 2.6kJ/molCcrErastov, Kolesov, et al., 1984Hf-gas-(enol)

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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil379.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil380.KN/AFarchan Laboratories, 1990BS
Tboil380.KN/APCR Inc., 1990BS
Tboil380.2KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap37.27kJ/molN/AMajer and Svoboda, 1985 
Deltavap37.2 ± 0.2kJ/molN/ARibeiro da Silva, Gonçalves, et al., 1997See also Irving and da Silva, 1975 and Ribeiro da Silva and Irving, 1978.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference
31.21380.2Majer and Svoboda, 1985

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

C5H4F3O2- + Hydrogen cation = 2,4-Pentanedione, 1,1,1-trifluoro-

By formula: C5H4F3O2- + H+ = C5H5F3O2

Quantity Value Units Method Reference Comment
Deltar1374. ± 12.kJ/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale
Deltar1374. ± 17.kJ/molG+TSCumming and Kebarle, 1978gas phase
Quantity Value Units Method Reference Comment
Deltar1347. ± 8.4kJ/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale
Deltar1348. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas 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
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
9.47EIOrlov, Rashkes, et al., 1988LL
9.5PEEvans, Hamnett, et al., 1972LLK
9.8 ± 0.1EIReichert, Bancroft, et al., 1970RDSH
9.92 ± 0.07PEEvans, Hamnett, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+10.20C3H2F3OEIOrlov, Rashkes, et al., 1988LL
C4H2O2F3+11.7 ± 0.1CH3EIReichert, Bancroft, et al., 1970RDSH
C4H5O2+10.6 ± 0.2CF3EIReichert, Bancroft, et al., 1970RDSH

De-protonation reactions

C5H4F3O2- + Hydrogen cation = 2,4-Pentanedione, 1,1,1-trifluoro-

By formula: C5H4F3O2- + H+ = C5H5F3O2

Quantity Value Units Method Reference Comment
Deltar1374. ± 12.kJ/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Deltar1374. ± 17.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar1347. ± 8.4kJ/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Deltar1348. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

IR Spectrum

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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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin STANDARD OIL OF OHIO
Source reference COBLENTZ NO. 857
Date 1960
Name(s) 1,1,1-trifluoro-2,4-pentanedione
State LIQUID
Instrument Not specified, most likely a grating spectrometer.
Path length 0.00204 CM
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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-5622
NIST MS number 230278

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.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Larsen and Leddy, 1953
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 12104
Instrument Cary Model 11
Melting point 128
Boiling point 107

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

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

Erastov, Kolesov, et al., 1984
Erastov, P.A.; Kolesov, V.P.; Igumenov, I.K., Standard enthalpies of formation of some fluorinated «beta»-diketones, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 1311-1313. [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]

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]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Ribeiro da Silva, Gonçalves, et al., 1997
Ribeiro da Silva, Manuel A.V.; Gonçalves, J.M.; Pilcher, G., Standard molar enthalpies of formation of nine fluorinated «beta»-diketones by rotating bomb calorimetry, The Journal of Chemical Thermodynamics, 1997, 29, 3, 253-260, https://doi.org/10.1006/jcht.1996.0143 . [all data]

Irving and da Silva, 1975
Irving, Roger J.; da Silva, Manuel A.V. Ribeiro, Enthalpies of vaporization of some ?-diketones, J. Chem. Soc., Dalton Trans., 1975, 9, 798, https://doi.org/10.1039/dt9750000798 . [all data]

Ribeiro da Silva and Irving, 1978
Ribeiro da Silva, M.A.V.; Irving, R.G., Rev. Port. Quim., 1978, 20, 36. [all data]

Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [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]

Orlov, Rashkes, et al., 1988
Orlov, V.M.; Rashkes, Y.V.; Siretskaya, T.V.; Takhistov, V.V., Thermochemical description of tutomeric transformations in ionized 1,3-diketones, J. Gen. Chem. USSR, 1988, 58, 374. [all data]

Evans, Hamnett, et al., 1972
Evans, S.; Hamnett, A.; Orchard, A.F.; Lloyd, D.R., Study of the metal-oxygen bond in simple tris-chelate complexes by He(I) photoelectron spectroscopy, Faraday Discuss. Chem. Soc., 1972, 54, 227. [all data]

Reichert, Bancroft, et al., 1970
Reichert, C.; Bancroft, G.M.; Westmore, J.B., Mass spectral studies of metal chelates. V. Mass spectra and appearance potentials of some fluorine-substituted acetylacetonates, Can. J. Chem., 1970, 48, 1362. [all data]

Larsen and Leddy, 1953
Larsen, E.M.; Leddy, J., J. Am. Chem. Soc., 1953, 75, 5107. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References