Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

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
-670.77	-674.17	± 0.49	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 52.3% of the provenance of Δ_fH° of CF2CF2 (g).
A total of 211 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
7.6	5820.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
5.4	5821.1	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.777 ± 0.005 eV	Asher 1997
5.1	5742.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
4.9	5809.9	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.98 ± 0.50 kcal/mol	Karton 2017
4.6	5804.9	CF3CF3 (g) → 2 C (g) + 6 F (g)	Δ_rH°(0 K) = 769.97 ± 0.45 kcal/mol	Karton 2017
3.8	5820.2	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.717 ± 0.007 eV	Harvey 2012
2.5	5817.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
2.3	5772.1	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.11 ± 0.01 (×1.022) eV	Dyke 1984a
1.9	5809.13	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.80 ± 0.79 kcal/mol	Feller 2011
1.6	5805.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
1.6	5808.2	CF3CF3 (g) + Br2 (g) → 2 CF3Br (g)	Δ_rG°(670.8 K) = -1.58 ± 0.62 kJ/mol	Coomber 1967a, 3rd Law
1.5	5580.1	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
1.3	5736.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
1.2	5815.8	CF2CF2 (g) + CH4 (g) → CH2CH2 (g) + CF4 (g)	Δ_rH°(0 K) = -31.45 ± 0.9 kcal/mol	Ruscic W1RO
1.1	5731.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
1.0	5574.1	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	5742.2	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.095 ± 0.005 (×1.325) eV	Asher 1997
1.0	5815.4	CF2CF2 (g) + CH4 (g) → CH2CH2 (g) + CF4 (g)	Δ_rH°(0 K) = -31.41 ± 1.0 kcal/mol	Ruscic G4
1.0	5568.1	CF3Cl (g) → [CF3]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.79 ± 0.02 eV	Wu 2018
1.0	5937.7	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
76.6	Trifluoromethylium	[CF3]+ (g)	409.72	406.51	± 0.42	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
64.4	Bromotrifluoromethane	CF3Br (g)	-638.73	-650.84	± 0.40	kJ/mol	148.9099 ± 0.0013	75-63-8*0
55.3	Iodotrifluoromethane	CF3I (g)	-583.30	-589.18	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
52.5	Hexafluoroethane	CF3CF3 (g)	-1334.11	-1342.40	± 0.82	kJ/mol	138.0118 ± 0.0016	76-16-4*0
44.7	Trifluoromethyl	CF3 (g)	-464.92	-467.72	± 0.43	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
40.1	Fluoromethyliumylidene	[CF]+ (g)	1123.08	1126.29	± 0.45	kJ/mol	31.00855 ± 0.00080	33412-11-2*0
25.3	Fluoromethylidyne	CF (g)	243.12	246.72	± 0.12	kJ/mol	31.00910 ± 0.00080	3889-75-6*0
25.1	1,1-Difluoroethane	CH3CHF2 (g)	-489.00	-502.72	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
22.1	Chlorotrifluoromethane	CF3Cl (g)	-704.36	-709.47	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0
20.9	Tetrafluoromethane	CF4 (g)	-927.77	-933.74	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*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
0.434	5821.1	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.777 ± 0.005 eV	Asher 1997
0.374	5820.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
0.190	5820.2	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.717 ± 0.007 eV	Harvey 2012
0.158	5881.8	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.76 ± 0.9 kcal/mol	Ruscic W1RO
0.128	5817.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
0.128	5881.4	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.23 ± 1.0 kcal/mol	Ruscic G4
0.128	5881.7	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.62 ± 1.0 kcal/mol	Ruscic CBS-n
0.105	5881.3	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.23 ± 1.1 kcal/mol	Ruscic G3X
0.102	5816.1	CF3CF3 (g) → CF2CF2 (g) + 2 F (g)	Δ_rH°(0 K) = 195.99 ± 0.50 (×1.044) kcal/mol	Karton 2017
0.075	5881.6	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.50 ± 1.3 kcal/mol	Ruscic CBS-n
0.056	5937.7	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 63.52 ± 0.9 kcal/mol	Ruscic W1RO
0.051	5809.9	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.98 ± 0.50 kcal/mol	Karton 2017
0.045	5937.4	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 62.88 ± 1.0 kcal/mol	Ruscic G4
0.045	5937.6	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	5446.2	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -154.29 ± 1.3 kcal/mol	Ruscic G4
0.037	5937.3	2 CF2O (g) + CH2CH2 (g) → 2 CH2O (g) + CF2CF2 (g)	Δ_rH°(0 K) = 62.39 ± 1.1 kcal/mol	Ruscic G3X
0.033	5446.1	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -154.98 ± 1.4 kcal/mol	Ruscic G3X
0.027	5821.3	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.76 ± 0.02 eV	Walter 1969
0.025	5446.5	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -155.4 ± 1.6 kcal/mol	Feller 2003b, est unc
0.025	5446.3	CCl2CCl2 (g) + 2 F2 (g) → CF2CF2 (g) + 2 Cl2 (g)	Δ_rH°(0 K) = -154.35 ± 1.6 kcal/mol	Ruscic CBS-n

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.