Benzene, (trifluoromethyl)-

• Formula: C₇H₅F₃
• Molecular weight: 146.1098
• IUPAC Standard InChI: InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H Copy

  
• IUPAC Standard InChIKey: GETTZEONDQJALK-UHFFFAOYSA-N Copy
• CAS Registry Number: 98-08-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Toluene, α,α,α-trifluoro-; α,α,α-Trifluorotoluene; (Trifluoromethyl)benzene; Benzenyl fluoride; Benzotrifluoride; Benzylidyne fluoride; Phenylfluoroform; USAF MA-16; UN 2338; alpha,alpha,alpha-Trifluorotoluene; NSC 8038; Trifluoro(phenyl)methane
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• Information on this page:
  • Gas phase thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
• Data at other public NIST sites:
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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

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION, (10% IN CCl4 FOR 3800-1340, 2% IN CS2 FOR 1340-450 CM^-1); DOW KBr FOREPRISM-GRATING; (GLUED); 2 cm^-1 resolution

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

• gas

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

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

Kovats' RI, non-polar column, isothermal

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

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Normal alkane RI, non-polar column, custom temperature program

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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.

Scott, Douslin, et al., 1959
Scott, D.W.; Douslin, D.R.; Messerly, J.F.; Todd, S.S.; Hossenlopp, I.A.; Kincheloe, T.C.; McCullough, J.P., Benzotrifluoride: Chemical thermodynamic properties and internal rotation, J. Am. Chem. Soc., 1959, 81, 1015-10. [all data]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [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]

Zenkevich, 1995
Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 1995, 50, 10, 1048-1056. [all data]

Notes

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• Symbols used in this document:
  

  ΔfH°gas

  Enthalpy of formation of gas at standard conditions

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