1,3-Butadiene, 1,1,2,3,4,4-hexafluoro-

• Formula: C₄F₆
• Molecular weight: 162.0332
• IUPAC Standard InChI: InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 Copy

  
• IUPAC Standard InChIKey: LGPPATCNSOSOQH-UHFFFAOYSA-N Copy
• CAS Registry Number: 685-63-2
• 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: Hexafluoro-1,3-butadiene; Perfluoro-1,3-butadiene; 1,1,2,3,4,4-Hexafluoro-1,3-butadiene; CF2=CFCF=CF2; Perfluorobutadiene-1,3; Hexafluorobutadiene-1,3; 1,1,2,3,4,4-hexafluorobuta-1,3-diene
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • References
  • Notes
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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₄F₆⁺ (ion structure unspecified)

Ionization energy determinations

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.

Spectrum

A digitized version of this spectrum is not currently available.

Additional Data

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

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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Additional Data

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.

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Andreevskii and Antonova, 1982
Andreevskii, D.N.; Antonova, Z.A., Development of an increment scheme for calculating the thermodynamic properties of organic polyfluoro compounds, J. Appl. Chem. USSR, 1982, 55, 582-587. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Bobbo, Fedele, et al., 2002
Bobbo, Sergio; Fedele, Laura; Scattolini, Mauro; Camporese, Roberto, Compressed Liquid Densities, Saturated Liquid Densities, and Vapor Pressures of Hexafluoro-1,3-butadiene (C ₄ F ₆ ), J. Chem. Eng. Data, 2002, 47, 2, 179-182, https://doi.org/10.1021/je010194d . [all data]

Brundle and Robin, 1970
Brundle, C.R.; Robin, M.B., Nonplanarity in hexafluorobutadiene as revealed by photoelectron and optical spectroscopy, J. Am. Chem. Soc., 1970, 92, 5550. [all data]

Pottier, et al., 1969
Pottier, R.H., et al., Spectroscopy Letters, 1969, 2, 369. [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔvapH	Enthalpy of vaporization

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