Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Dichlorodifluoromethane

Formula: CF2Cl2 (g)

CAS RN: 75-71-8

ATcT ID: 75-71-8*0

SMILES: FC(F)(Cl)Cl

SMILES: C(F)(F)(Cl)Cl

InChI: InChI=1S/CCl2F2/c2-1(3,4)5

InChIKey: PXBRQCKWGAHEHS-UHFFFAOYSA-N

Hills Formula: C1Cl2F2

2D Image:

Aliases: CF2Cl2; Dichlorodifluoromethane; Dichloro(difluoro)methane; Difluorodichloromethane; Methane difluoride dichloride; Methane dichloride difluoride; Difluorodichlorocarbon; Dichlorodifluorocarbon; Carbon difluoride dichloride; Carbon dichloride difluoride; Halon 122; R 12; CFC 12; FC 12; F 12; UN 1028; RCRA U075; Algofrene 2; Arcton 12; Arcton 6; Electro-CF 12; Eskimon 12; Fluorocarbon 12; Freon 12; Freon F-12; Frigen 12; Genetron 12; Halon; Isceon 122; Isotron 12; Kaiser chemicals 12; Ledon 12; Methane, dichlorodifluoro-; Propellant 12; Refrigerant 12; Ucon 12; Ucon 12/halocarbon 12

Relative Molecular Mass: 120.9129 ± 0.0020

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-488.89	-493.08	± 0.44	kJ/mol

3D Image of CF2Cl2 (g)

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Top contributors to the provenance of Δ_fH° of CF2Cl2 (g)

The 20 contributors listed below account only for 68.5% of the provenance of Δ_fH° of CF2Cl2 (g).
A total of 94 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
40.8	6482.7	CF4 (g) + CCl4 (g) → 2 CF2Cl2 (g)	Δ_rH°(0 K) = 9.20 ± 0.25 kcal/mol	Karton 2017
8.8	6416.7	CF2Cl2 (g) → C (g) + 2 Cl (g) + 2 F (g)	Δ_rH°(0 K) = 380.82 ± 0.35 kcal/mol	Karton 2017
3.1	6482.6	CF4 (g) + CCl4 (g) → 2 CF2Cl2 (g)	Δ_rH°(0 K) = 9.48 ± 0.9 kcal/mol	Ruscic W1RO
2.1	6482.3	CF4 (g) + CCl4 (g) → 2 CF2Cl2 (g)	Δ_rH°(0 K) = 10.25 ± 1.1 kcal/mol	Ruscic G3X
1.3	6756.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
1.1	6482.4	CF4 (g) + CCl4 (g) → 2 CF2Cl2 (g)	Δ_rH°(0 K) = 10.85 ± 1.0 (×1.509) kcal/mol	Ruscic G4
1.0	6417.1	CF2Cl2 (g) → C (g) + F2 (g) + Cl2 (g)	Δ_rH°(0 K) = 1199.51 ± 4.2 kJ/mol	Csontos 2010
0.9	6484.6	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.21 ± 0.9 kcal/mol	Ruscic W1RO
0.9	6419.5	CF2Cl2 (g) + 2 H (g) → CH2F2 (g) + 2 Cl (g)	Δ_rH°(0 K) = -145.63 ± 4.2 kJ/mol	Csontos 2010
0.8	6001.9	CCl4 (g) → C (g) + 4 Cl (g)	Δ_rH°(0 K) = 305.34 ± 0.35 (×1.139) kcal/mol	Karton 2017
0.8	6278.6	CH3Cl (g) + 3 Cl (g) → CCl4 (g) + 3 H (g)	Δ_rH°(0 K) = 65.97 ± 0.30 (×1.139) kcal/mol	Karton 2017
0.8	6421.5	CF2Cl2 (g) + 2 F (g) → CF4 (g) + 2 Cl (g)	Δ_rH°(0 K) = -353.44 ± 4.2 kJ/mol	Csontos 2010
0.7	6484.4	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 6.01 ± 1.0 kcal/mol	Ruscic G4
0.7	6418.5	CF2Cl2 (g) + 2 H (g) → CH2Cl2 (g) + 2 F (g)	Δ_rH°(0 K) = 123.93 ± 4.2 kJ/mol	Csontos 2010
0.7	6005.6	CCl4 (g) + 4 F (g) → CF4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -160.16 ± 0.30 kcal/mol	Karton 2017
0.6	6003.6	CCl4 (g) + 4 H (g) → CH4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -87.18 ± 0.30 (×1.509) kcal/mol	Karton 2017, Karton 2011, Karton 2006
0.6	6419.4	CF2Cl2 (g) + 2 H (g) → CH2F2 (g) + 2 Cl (g)	Δ_rH°(0 K) = -35.60 ± 1.2 kcal/mol	Ruscic W1RO
0.6	5995.2	C (graphite) + 2 F2 (g) → CF4 (g)	Δ_rH°(298.15 K) = -223.024 ± 0.157 kcal/mol	Greenberg 1968
0.6	6484.3	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.44 ± 1.1 kcal/mol	Ruscic G3X
0.6	6481.6	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.27 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF2Cl2 (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
38.8	Tetrachloromethane	CCl4 (g)	-89.30	-91.47	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*0
38.6	Tetrachloromethane	CCl4 (l)	-104.57	-123.98	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*500
26.9	Fluorotrichloromethane	CCl3F (g)	-283.25	-286.40	± 0.76	kJ/mol	137.3672 ± 0.0028	75-69-4*0
26.3	Chloroform	CHCl3 (g)	-94.54	-99.44	± 0.39	kJ/mol	119.3767 ± 0.0028	67-66-3*0
24.3	Chloroform	CHCl3 (l)		-130.84	± 0.42	kJ/mol	119.3767 ± 0.0028	67-66-3*590
23.6	Tetrafluoromethane	CF4 (g)	-927.65	-933.62	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0
21.2	Dichloromethane	CH2Cl2 (g)	-86.86	-93.72	± 0.33	kJ/mol	84.9320 ± 0.0020	75-09-2*0
20.9	Bromotrichloromethane	CCl3Br (g)	-29.82	-38.97	± 0.53	kJ/mol	198.2728 ± 0.0030	75-62-7*0
20.3	Chlorotrifluoromethane	CF3Cl (g)	-704.27	-709.38	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0
19.4	Polytetrafluoroethylene	CF2CF2 (s)		-829.96	± 0.54	kJ/mol	100.0150 ± 0.0016	9002-84-0*591

Most Influential reactions involving CF2Cl2 (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
0.575	6482.7	CF4 (g) + CCl4 (g) → 2 CF2Cl2 (g)	Δ_rH°(0 K) = 9.20 ± 0.25 kcal/mol	Karton 2017
0.143	6485.6	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 2.81 ± 0.9 kcal/mol	Ruscic W1RO
0.116	6485.4	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 3.29 ± 1.0 kcal/mol	Ruscic G4
0.096	6485.3	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 2.92 ± 1.1 kcal/mol	Ruscic G3X
0.089	6416.7	CF2Cl2 (g) → C (g) + 2 Cl (g) + 2 F (g)	Δ_rH°(0 K) = 380.82 ± 0.35 kcal/mol	Karton 2017
0.086	6480.6	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 1.87 ± 0.9 kcal/mol	Ruscic W1RO
0.070	6480.4	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.11 ± 1.0 kcal/mol	Ruscic G4
0.064	6484.6	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.21 ± 0.9 kcal/mol	Ruscic W1RO
0.060	6441.3	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 83.29 ± 4.2 kJ/mol	Csontos 2010
0.059	6481.6	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.27 ± 0.9 kcal/mol	Ruscic W1RO
0.058	6480.3	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.29 ± 1.1 kcal/mol	Ruscic G3X
0.052	6484.4	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 6.01 ± 1.0 kcal/mol	Ruscic G4
0.050	6449.4	CHFCl2 (g) + F (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = -71.86 ± 4.2 kJ/mol	Csontos 2010
0.048	6481.4	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.84 ± 1.0 kcal/mol	Ruscic G4
0.044	6482.6	CF4 (g) + CCl4 (g) → 2 CF2Cl2 (g)	Δ_rH°(0 K) = 9.48 ± 0.9 kcal/mol	Ruscic W1RO
0.043	6484.3	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.44 ± 1.1 kcal/mol	Ruscic G3X
0.041	6480.5	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.17 ± 1.3 kcal/mol	Ruscic CBS-n
0.040	6481.3	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.81 ± 1.1 kcal/mol	Ruscic G3X
0.035	6441.2	CHClF2 (g) + Cl (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = 19.66 ± 1.3 kcal/mol	Ruscic G4
0.035	6449.3	CHFCl2 (g) + F (g) → CF2Cl2 (g) + H (g)	Δ_rH°(0 K) = -17.37 ± 1.2 kcal/mol	Ruscic W1RO

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
5		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]
6		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 [5] and Ruscic and Bross[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.