1,3-Butadiene, 1,1,2,3,4,4-hexafluoro-
- Formula: C4F6
- Molecular weight: 162.0332
- IUPAC Standard InChIKey: LGPPATCNSOSOQH-UHFFFAOYSA-N
- 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
The 3d structure may be viewed using Java or Javascript. - 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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Gas phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -253.4 | kcal/mol | Semi | Stewart, 2004 | |
ΔfH°gas | -225.2 | kcal/mol | Cm | Andreevskii and Antonova, 1982 | ALS |
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 |
---|---|---|---|---|---|
Tboil | 279. to 280. | K | N/A | PCR Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
6.19 | 288. | Bobbo, Fedele, et al., 2002 | Based on data from 273. to 343. K.; AC |
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
IE (eV) | Method | Reference | Comment |
---|---|---|---|
~9.5 | PE | Brundle and Robin, 1970 | RDSH |
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
View scan of original (hardcopy) spectrum.
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. |
---|---|
Source reference | COBLENTZ NO. 2554 |
Date | Not specified, most likely prior to 1970 |
Instrument | Not specified, most likely a prism, grating, or hybrid spectrometer. |
Data processing | (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE) |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics 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.
Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
Source | Pottier, et al., 1969 |
---|---|
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. 14850 |
Instrument | Robin Vacuum UV spectrophotometer |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Notes
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
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, References
- 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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