Selected ATcT [1, 2] enthalpy of formation based on version 1.122o of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122h [4] to include the ionization energy of H2O2. [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
TetrafluoroethyleneCF2CF2 (g)C(=C(F)F)(F)F-671.03-674.43± 0.54kJ/mol100.0150 ±
0.0016
116-14-3*0

Representative Geometry of CF2CF2 (g)

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Top contributors to the provenance of ΔfH° of CF2CF2 (g)

The 20 contributors listed below account only for 46.2% of the provenance of ΔfH° of CF2CF2 (g).
A total of 245 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution
(%)
TN
ID
Reaction Measured Quantity Reference
6.64710.1 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.721 ± 0.005 eVAsher 1997
4.94633.1 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.087 ± 0.003 eVBodi 2011
4.74711.1 CF2CF2 (g) → CF3 (g) [CF]+ (g) ΔrH°(0 K) = 13.777 ± 0.005 eVAsher 1997
3.34710.2 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.717 ± 0.007 eVHarvey 2012
3.04696.1 CF3CF3 (g) → 2 C (g) + 3 F2 (g) ΔrH°(0 K) = 2754.640 ± 3.2 kJ/molNagy 2014
2.74707.1 CF2CF2 (g) → 2 CF2 (g) ΔrG°(1350 K) = 49.48 ± 2.13 kJ/molCobos 2013, 3rd Law
2.34627.1 CF3 (g) → C (g) + 3/2 F2 (g) ΔrH°(0 K) = 1176.44 ± 1.6 kJ/molCsontos 2010
2.14663.1 CF (g) → [CF]+ (g) ΔrH°(0 K) = 9.11 ± 0.01 eVDyke 1984a
2.14700.12 CF2CF2 (g) → 2 C (g) + 4 F (g) ΔrH°(0 K) = 573.80 ± 0.79 kcal/molFeller 2011
2.04471.1 CHF3 (g) I2 (g) → CF3I (g) HI (g) ΔrH°(298.15 K) = 17.10 ± 0.34 kcal/molGoy 1967, as quoted by Cox 1970
1.74466.1 CF3Br (g) Cl2 (g) → CF3Cl (g) BrCl (g) ΔrH°(298.15 K) = -10.69 ± 0.30 kcal/molCoomber 1967b, as quoted by Cox 1970
1.74622.11 CF3 (g) → C (g) + 3 F (g) ΔrH°(0 K) = 336.75 ± 0.4 kcal/molFeller 2008
1.44706.8 CF2CF2 (g) CH4 (g) → CH2CH2 (g) CF4 (g) ΔrH°(0 K) = -31.45 ± 0.9 kcal/molRuscic W1RO
1.14706.4 CF2CF2 (g) CH4 (g) → CH2CH2 (g) CF4 (g) ΔrH°(0 K) = -31.41 ± 1.0 kcal/molRuscic G4
1.14827.7 CF2O (g) CH2CH2 (g) → 2 CH2O (g) CF2CF2 (g) ΔrH°(0 K) = 63.52 ± 0.9 kcal/molRuscic W1RO
1.04121.2 C (graphite) + 2 F2 (g) → CF4 (g) ΔrH°(298.15 K) = -223.024 ± 0.157 kcal/molGreenberg 1968
1.04607.4 CF4 (g) CF2Br2 (g) → 2 CF3Br (g) ΔrH°(0 K) = 3.35 ± 1.0 kcal/molRuscic G4
0.94706.3 CF2CF2 (g) CH4 (g) → CH2CH2 (g) CF4 (g) ΔrH°(0 K) = -30.36 ± 1.1 kcal/molRuscic G3X
0.94628.9 CF4 (g) → CF3 (g) F (g) ΔrH°(0 K) = 540.42 ± 2.0 kJ/molCsontos 2010
0.94633.2 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.095 ± 0.005 (×1.384) eVAsher 1997

Top 10 species with enthalpies of formation correlated to the ΔfH° of CF2CF2 (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.


Correlation
Coefficent
(%)
Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
80.0 Trifluoromethylium[CF3]+ (g)[C+](F)(F)F409.49406.28± 0.47kJ/mol69.00536 ±
0.00080
18851-76-8*0
69.2 BromotrifluoromethaneCF3Br (g)C(F)(F)(F)Br-638.92-651.04± 0.45kJ/mol148.9099 ±
0.0013
75-63-8*0
61.3 IodotrifluoromethaneCF3I (g)C(F)(F)(F)I-583.48-589.36± 0.50kJ/mol195.91038 ±
0.00080
2314-97-8*0
57.7 HexafluoroethaneCF3CF3 (g)C(F)(F)(F)C(F)(F)F-1334.20-1342.49± 0.99kJ/mol138.0118 ±
0.0016
76-16-4*0
52.7 TrifluoromethylCF3 (g)[C](F)(F)F-464.96-467.76± 0.48kJ/mol69.00591 ±
0.00080
2264-21-3*0
38.0 Fluoromethyliumylidene[CF]+ (g)[C+]F1122.901126.12± 0.46kJ/mol31.00855 ±
0.00080
33412-11-2*0
31.5 1,1-DifluoroethaneCH3CHF2 (g)CC(F)F-489.00-502.72± 0.56kJ/mol66.0500 ±
0.0016
75-37-6*0
26.8 TetrafluoromethaneCF4 (g)C(F)(F)(F)F-927.50-933.47± 0.25kJ/mol88.00431 ±
0.00080
75-73-0*0
26.8 FluoromethylidyneCF (g)[C]F243.14246.74± 0.13kJ/mol31.00910 ±
0.00080
3889-75-6*0
24.8 FluoroformCHF3 (g)C(F)(F)F-689.03-695.98± 0.41kJ/mol70.01385 ±
0.00080
75-46-7*0

Most Influential reactions involving CF2CF2 (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence
Coefficient
TN
ID
Reaction Measured Quantity Reference
0.4424711.1 CF2CF2 (g) → CF3 (g) [CF]+ (g) ΔrH°(0 K) = 13.777 ± 0.005 eVAsher 1997
0.3874710.1 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.721 ± 0.005 eVAsher 1997
0.1974710.2 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.717 ± 0.007 eVHarvey 2012
0.1594771.8 CH2CF2 (g) → CF2CF2 (g) CH2CH2 (g) ΔrH°(0 K) = 18.76 ± 0.9 kcal/molRuscic W1RO
0.1474707.1 CF2CF2 (g) → 2 CF2 (g) ΔrG°(1350 K) = 49.48 ± 2.13 kJ/molCobos 2013, 3rd Law
0.1294771.4 CH2CF2 (g) → CF2CF2 (g) CH2CH2 (g) ΔrH°(0 K) = 18.23 ± 1.0 kcal/molRuscic G4
0.1294771.7 CH2CF2 (g) → CF2CF2 (g) CH2CH2 (g) ΔrH°(0 K) = 18.62 ± 1.0 kcal/molRuscic CBS-n
0.1064771.3 CH2CF2 (g) → CF2CF2 (g) CH2CH2 (g) ΔrH°(0 K) = 18.23 ± 1.1 kcal/molRuscic G3X
0.0764771.6 CH2CF2 (g) → CF2CF2 (g) CH2CH2 (g) ΔrH°(0 K) = 18.50 ± 1.3 kcal/molRuscic CBS-n
0.0584827.7 CF2O (g) CH2CH2 (g) → 2 CH2O (g) CF2CF2 (g) ΔrH°(0 K) = 63.52 ± 0.9 kcal/molRuscic W1RO
0.0474827.6 CF2O (g) CH2CH2 (g) → 2 CH2O (g) CF2CF2 (g) ΔrH°(0 K) = 63.64 ± 1.0 kcal/molRuscic CBS-n
0.0474827.4 CF2O (g) CH2CH2 (g) → 2 CH2O (g) CF2CF2 (g) ΔrH°(0 K) = 62.88 ± 1.0 kcal/molRuscic G4
0.0424340.2 CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g) ΔrH°(0 K) = -154.29 ± 1.3 kcal/molRuscic G4
0.0394827.3 CF2O (g) CH2CH2 (g) → 2 CH2O (g) CF2CF2 (g) ΔrH°(0 K) = 62.39 ± 1.1 kcal/molRuscic G3X
0.0364340.1 CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g) ΔrH°(0 K) = -154.98 ± 1.4 kcal/molRuscic G3X
0.0274340.5 CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g) ΔrH°(0 K) = -155.4 ± 1.6 kcal/molFeller 2003b, est unc
0.0274340.3 CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g) ΔrH°(0 K) = -154.35 ± 1.6 kcal/molRuscic CBS-n
0.0274711.3 CF2CF2 (g) → CF3 (g) [CF]+ (g) ΔrH°(0 K) = 13.76 ± 0.02 eVWalter 1969
0.0264707.5 CF2CF2 (g) → 2 CF2 (g) ΔrG°(1375 K) = 47.9 ± 5 kJ/molSchug 1978, Cobos 2013, 3rd Law
0.0244700.12 CF2CF2 (g) → 2 C (g) + 4 F (g) ΔrH°(0 K) = 573.80 ± 0.79 kcal/molFeller 2011


References
1   B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner,
Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited.
J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2   B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner,
Active Thermochemical Tables: Thermochemistry for the 21st Century.
J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3   B. Ruscic and D. H. Bross,
Active Thermochemical Tables (ATcT) values based on ver. 1.122o of the Thermochemical Network (2020); available at ATcT.anl.gov
4   Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng,
A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+.
Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
5   P. B. Changala, T. L. Nguyen, J. H. Baraban, G. B. Ellison, J. F. Stanton, D. H. Bross, and B. Ruscic,
Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.
J. Phys. Chem. A 121, 8799-8806 (2017) [DOI: 10.1021/acs.jpca.7b06221] (highlighted on the journal cover)
6   B. Ruscic,
Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables.
Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]

Formula
The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties
The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.

Website Functionality Credits
The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement
This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.