Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Tetrafluoroethylene

Formula: CF2CF2 (g)

CAS RN: 116-14-3

ATcT ID: 116-14-3*0

SMILES: C(F)(F)=C(F)(F)

InChI: InChI=1S/C2F4/c3-1(4)2(5)6

InChIKey: BFKJFAAPBSQJPD-UHFFFAOYSA-N

Hills Formula: C2F4

2D Image:

Aliases: CF2CF2; Tetrafluoroethylene; Tetrafluoroethene; 1,1,2,2-Tetrafluoroethylene; 1,1,2,2-Tetrafluoroethene; Ethylene tetrafluoride; Perfluoroethene; Perfluoroethylene; TFE; F2CCF2; F2C=CF2; C2F4 g; F2CCF2 g; F2C=CF2 g

Relative Molecular Mass: 100.0150 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-670.83	-674.23	± 0.47	kJ/mol

3D Image of CF2CF2 (g)

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

The 20 contributors listed below account only for 51.9% of the provenance of Δ_fH° of CF2CF2 (g).
A total of 202 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
7.5	6501.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
5.4	6502.1	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.777 ± 0.005 eV	Asher 1997
5.0	6422.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
4.6	6490.9	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.98 ± 0.50 kcal/mol	Karton 2017
4.3	6485.9	CF3CF3 (g) → 2 C (g) + 6 F (g)	Δ_rH°(0 K) = 769.97 ± 0.45 kcal/mol	Karton 2017
3.8	6501.2	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.717 ± 0.007 eV	Harvey 2012
2.3	6498.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
2.2	6490.14	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 2405.0 ± 3.0 kJ/mol	Klopper 2010a
2.0	6452.2	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.11 ± 0.01 eV	Dyke 1984a
1.8	6490.13	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.80 ± 0.79 kcal/mol	Feller 2011
1.7	6489.2	CF3CF3 (g) + Br2 (g) → 2 CF3Br (g)	Δ_rG°(670.8 K) = -1.58 ± 0.62 kJ/mol	Coomber 1967a, 3rd Law
1.5	6486.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
1.3	6416.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
1.3	6260.1	CHF3 (g) + I2 (g) → CF3I (g) + HI (g)	Δ_rH°(298.15 K) = 17.10 ± 0.34 kcal/mol	Goy 1967, as quoted by Cox 1970
1.2	6496.8	CF2CF2 (g) + CH4 (g) → CH2CH2 (g) + CF4 (g)	Δ_rH°(0 K) = -31.45 ± 0.9 kcal/mol	Ruscic W1RO
1.1	6411.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
1.0	6254.1	CF3Br (g) + Cl2 (g) → CF3Cl (g) + BrCl (g)	Δ_rH°(298.15 K) = -10.69 ± 0.30 kcal/mol	Coomber 1967b, as quoted by Cox 1970
1.0	6248.1	CF3Cl (g) → [CF3]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.79 ± 0.02 eV	Wu 2018
0.9	6496.4	CF2CF2 (g) + CH4 (g) → CH2CH2 (g) + CF4 (g)	Δ_rH°(0 K) = -31.41 ± 1.0 kcal/mol	Ruscic G4
0.9	6618.7	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 63.52 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
76.1	Trifluoromethylium	[CF3]+ (g)	409.61	406.40	± 0.41	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
63.6	Bromotrifluoromethane	CF3Br (g)	-638.79	-650.91	± 0.39	kJ/mol	148.9099 ± 0.0013	75-63-8*0
54.4	Iodotrifluoromethane	CF3I (g)	-583.38	-589.26	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
51.6	Hexafluoroethane	CF3CF3 (g)	-1334.28	-1342.58	± 0.80	kJ/mol	138.0118 ± 0.0016	76-16-4*0
45.5	Trifluoromethyl	CF3 (g)	-464.92	-467.71	± 0.43	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
38.2	Fluoromethyliumylidene	[CF]+ (g)	1123.02	1126.24	± 0.44	kJ/mol	31.00855 ± 0.00080	33412-11-2*0
24.7	1,1-Difluoroethene	CH2CF2 (g)	-343.65	-350.71	± 0.63	kJ/mol	64.0341 ± 0.0016	75-38-7*0
24.1	1,1-Difluoroethane	CH3CHF2 (g)	-489.06	-502.78	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
24.1	Fluoromethylidyne	CF (g)	243.19	246.79	± 0.11	kJ/mol	31.00910 ± 0.00080	3889-75-6*0
21.2	Chlorotrifluoromethane	CF3Cl (g)	-704.30	-709.41	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*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
0.430	6502.1	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.777 ± 0.005 eV	Asher 1997
0.370	6501.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
0.239	6562.9	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 77.1 ± 2.5 kJ/mol	Klopper 2010a, est unc
0.189	6501.2	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.717 ± 0.007 eV	Harvey 2012
0.127	6498.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
0.107	6497.1	CF3CF3 (g) → CF2CF2 (g) + 2 F (g)	Δ_rH°(0 K) = 195.99 ± 0.50 kcal/mol	Karton 2017
0.105	6562.8	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.76 ± 0.9 kcal/mol	Ruscic W1RO
0.085	6562.7	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.62 ± 1.0 kcal/mol	Ruscic CBS-n
0.085	6562.4	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.23 ± 1.0 kcal/mol	Ruscic G4
0.070	6562.3	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.23 ± 1.1 kcal/mol	Ruscic G3X
0.055	6618.7	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 63.52 ± 0.9 kcal/mol	Ruscic W1RO
0.050	6562.6	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.50 ± 1.3 kcal/mol	Ruscic CBS-n
0.049	6490.9	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.98 ± 0.50 kcal/mol	Karton 2017
0.044	6618.4	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 62.88 ± 1.0 kcal/mol	Ruscic G4
0.044	6618.6	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 63.64 ± 1.0 kcal/mol	Ruscic CBS-n
0.038	6126.2	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -154.29 ± 1.3 kcal/mol	Ruscic G4
0.037	6618.3	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 62.39 ± 1.1 kcal/mol	Ruscic G3X
0.033	6126.1	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -154.98 ± 1.4 kcal/mol	Ruscic G3X
0.026	6502.3	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.76 ± 0.02 eV	Walter 1969
0.025	6126.5	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -155.4 ± 1.6 kcal/mol	Feller 2003b, est unc

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 21^st 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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
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]
7		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

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] and Ruscic and Bross[7]).
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.