Benzene, 1,3-bis(trifluoromethyl)-

• Formula: C₈H₄F₆
• Molecular weight: 214.1078
• IUPAC Standard InChI: InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H Copy

  
• IUPAC Standard InChIKey: SJBBXFLOLUTGCW-UHFFFAOYSA-N Copy
• CAS Registry Number: 402-31-3
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: m-Xylene, α,α,α,α',α',α'-hexafluoro-; α,α,α,α',α',α'-Hexafluoro-m-xylene; m-Bis(trifluoromethyl)benzene; 1,3-Bis(trifluoromethyl)benzene; 1,3-di(Trifluoromethyl)benzene; NSC 10342; ααα-α',α',α' -Hexafluoro-m-xylol; α,α,α,β,β,β-hexafluoro-m-xylene
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
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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
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

De-protonation reactions

C₈H₃F₆^- +  =

By formula: C₈H₃F₆^- + H⁺ = C₈H₄F₆

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

Gas Phase Spectrum

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Additional Data

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

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, Notes

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

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]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Potter and Saylor, 1951
Potter, John C.; Saylor, John H., The Vapor Pressures and Freezing Points of Some Organic Fluorine Compounds ^1,2, J. Am. Chem. Soc., 1951, 73, 1, 90-91, https://doi.org/10.1021/ja01145a032 . [all data]

Dykyj and Vanko, 1970
Dykyj, J.; Vanko, A., Petrochemica, 1970, 10, 1, 3. [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Cabelli, Cowley, et al., 1982
Cabelli, D.E.; Cowley, A.H.; Lagowski, J.J., The bonding in some bis(arene)chromium compounds as indicated by U. V. photoelectron zpectroscopy, Inorg. Chim. Acta, 1982, 57, 195. [all data]

Schlosser, Mongin, et al., 1998
Schlosser, M.; Mongin, F.; Porwisiak, J.; Dmowski, W.; Buker, H.H.; Nibbering, N.M.M., Bis- and Oligo(trifluoromethyl)benzenes: Hydrogen/Metal Exchange Rates and Gas-Phase Acidities., Chem. Eur. J., 1998, 4, 7, 1281, https://doi.org/10.1002/(SICI)1521-3765(19980710)4:7<1281::AID-CHEM1281>3.0.CO;2-I . [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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