Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Polytetrafluoroethylene

Formula: CF2CF2 (s)

CAS RN: 9002-84-0

ATcT ID: 9002-84-0*591

SMILES: FC(C(F)(F)[*:1])(F)[*:2]

InChI: InChI=null

InChIKey: null

Hills Formula: C2F4

2D Image:

Aliases: CF2CF2; Polytetrafluoroethylene; Polytetrafluoroethene; Teflon; Tetrafluoroethene homopolymer; Tetrafluoroethene polymer; Tetrafluoroethylene homopolymer; Tetrafluoroethylene polymer; Tetrafluoroethylene resin; Tetrafluoroethene resin; PTFE; C2F4 s

Relative Molecular Mass: 100.0150 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-830.25	± 0.55	kJ/mol

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

The 20 contributors listed below account only for 71.2% of the provenance of Δ_fH° of CF2CF2 (s).
A total of 84 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
28.2	6252.1	CF2CF2 (s) + 2 F2 (g) → 2 CF4 (g)	Δ_rH°(298.15 K) = -1037.286 ± 0.310 kJ/mol	Domalski 1967
8.2	5652.2	C (graphite) + 2 F2 (g) → CF4 (g)	Δ_rH°(298.15 K) = -223.024 ± 0.157 kcal/mol	Greenberg 1968
3.1	5651.8	CF4 (g) + 2 H2 (g) → CH4 (g) + 2 F2 (g)	Δ_rH°(0 K) = 205.73 ± 0.25 kcal/mol	Karton 2007b
3.1	5651.7	CF4 (g) + 2 H2 (g) → CH4 (g) + 2 F2 (g)	Δ_rH°(0 K) = 205.80 ± 0.25 kcal/mol	Karton 2007b
2.8	5650.10	CF4 (g) + 4 H (g) → CH4 (g) + 4 F (g)	Δ_rH°(0 K) = 72.93 ± 0.25 kcal/mol	Karton 2007b
2.8	6249.2	CF2CF2 (s) + O2 (g) → CO2 (g) + CF4 (g)	Δ_rH°(298.15 K) = -118.79 ± 0.5 kcal/mol	Scott 1955, Good 1956
2.2	5650.12	CF4 (g) + 4 H (g) → CH4 (g) + 4 F (g)	Δ_rH°(0 K) = 72.88 ± 0.25 (×1.139) kcal/mol	Karton 2007b, Karton 2006
2.1	5651.9	CF4 (g) + 2 H2 (g) → CH4 (g) + 2 F2 (g)	Δ_rH°(0 K) = 205.54 ± 0.25 (×1.215) kcal/mol	Karton 2007b
2.0	5650.11	CF4 (g) + 4 H (g) → CH4 (g) + 4 F (g)	Δ_rH°(0 K) = 72.87 ± 0.25 (×1.189) kcal/mol	Karton 2007b
2.0	5647.8	CF4 (g) → C (g) + 4 F (g)	Δ_rH°(0 K) = 465.41 ± 0.30 kcal/mol	Karton 2007b
1.9	6251.1	CF2CF2 (s) + O2 (g) + 2 H2O (cr,l) → 2 CO2 (g) + 4 HF (aq, 10 H2O)	Δ_rH°(298.15 K) = -160.34 ± 0.9 kcal/mol	Scott 1955, Good 1956
1.5	5662.6	CCl4 (g) + 4 F (g) → CF4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -160.16 ± 0.30 kcal/mol	Karton 2017
1.5	5651.6	CF4 (g) + 2 H2 (g) → CH4 (g) + 2 F2 (g)	Δ_rH°(0 K) = 206.10 ± 0.35 kcal/mol	Karton 2007b
1.4	5647.6	CF4 (g) → C (g) + 4 F (g)	Δ_rH°(0 K) = 465.40 ± 0.35 kcal/mol	Karton 2007b, Karton 2011
1.4	5647.7	CF4 (g) → C (g) + 4 F (g)	Δ_rH°(0 K) = 465.39 ± 0.35 kcal/mol	Karton 2007b
1.4	5650.9	CF4 (g) + 4 H (g) → CH4 (g) + 4 F (g)	Δ_rH°(0 K) = 73.20 ± 0.35 kcal/mol	Karton 2007b
1.4	5652.1	C (graphite) + 2 F2 (g) → CF4 (g)	Δ_rH°(298.15 K) = -932.443 ± 1.59 kJ/mol	Domalski 1967
1.2	6204.6	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.44 ± 0.20 kcal/mol	Karton 2007b
1.2	6204.5	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.45 ± 0.20 kcal/mol	Karton 2007b
1.2	6204.4	4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g)	Δ_rH°(0 K) = 128.44 ± 0.20 kcal/mol	Karton 2007b

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF2CF2 (s)

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
82.7	Tetrafluoromethane	CF4 (g)	-927.79	-933.76	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0
23.8	Fluoroform	CHF3 (g)	-689.35	-696.30	± 0.38	kJ/mol	70.01385 ± 0.00080	75-46-7*0
23.4	Hexafluorobenzene	C6F6 (cr,l)	-997.33	-983.54	± 0.87	kJ/mol	186.0546 ± 0.0048	392-56-3*500
23.3	Hexafluorobenzene	C6F6 (g)	-942.72	-947.72	± 0.87	kJ/mol	186.0546 ± 0.0048	392-56-3*0
23.2	Hexafluorobenzene cation	[C6F6]+ (g)	13.53	9.74	± 0.88	kJ/mol	186.0541 ± 0.0048	34528-23-9*0
22.4	Fluoroform	CHF3 (l)		-704.76	± 0.41	kJ/mol	70.01385 ± 0.00080	75-46-7*590
19.8	Dichlorodifluoromethane	CF2Cl2 (g)	-488.99	-493.18	± 0.44	kJ/mol	120.9129 ± 0.0020	75-71-8*0
19.7	Fluoromethylidyne	CF (g)	243.11	246.71	± 0.12	kJ/mol	31.00910 ± 0.00080	3889-75-6*0
18.0	Difluoromethane	CH2F2 (g)	-443.37	-450.98	± 0.33	kJ/mol	52.02339 ± 0.00081	75-10-5*0
17.5	Chlorotrifluoromethane	CF3Cl (g)	-704.38	-709.48	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0

Most Influential reactions involving CF2CF2 (s)

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
0.966	6252.1	CF2CF2 (s) + 2 F2 (g) → 2 CF4 (g)	Δ_rH°(298.15 K) = -1037.286 ± 0.310 kJ/mol	Domalski 1967
0.032	6249.2	CF2CF2 (s) + O2 (g) → CO2 (g) + CF4 (g)	Δ_rH°(298.15 K) = -118.79 ± 0.5 kcal/mol	Scott 1955, Good 1956
0.031	6251.1	CF2CF2 (s) + O2 (g) + 2 H2O (cr,l) → 2 CO2 (g) + 4 HF (aq, 10 H2O)	Δ_rH°(298.15 K) = -160.34 ± 0.9 kcal/mol	Scott 1955, Good 1956
0.004	6252.2	CF2CF2 (s) + 2 F2 (g) → 2 CF4 (g)	Δ_rH°(298.15 K) = -246.843 ± 0.205 (×5.301) kcal/mol	Wood 1967
0.003	6250.1	999 CF2CF2 (s) + 999 O2 (g) → 798 CF4 (g) + 798 CO2 (g) + 404 CF2O (g)	Δ_rH°(298.15 K) = -115040 ± 380 (×4.757) kcal/mol	Duus 1955

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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		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]
8		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]).
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.