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].

Fluorotrichloromethane

Formula: CCl3F (g)

CAS RN: 75-69-4

ATcT ID: 75-69-4*0

SMILES: FC(Cl)(Cl)Cl

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

InChI: InChI=1S/CCl3F/c2-1(3,4)5

InChIKey: CYRMSUTZVYGINF-UHFFFAOYSA-N

Hills Formula: C1Cl3F1

2D Image:

Aliases: CCl3F; Fluorotrichloromethane; Trichloro(fluoro)methane; Monofluorotrichloromethane; Trichlorofluoromethane; Trichloromonofluoromethane; Trichloromethyl fluoride; Methane fluoride trichloride; Methane trichloride fluoride; Methane monofluoride trichloride; Methane trichloride monofluoride; Carbon fluoride trichloride; Carbon trichloride fluoride; Carbon monofluoride trichloride; Carbon trichloride monofluoride; Fluorotrichlorocarbon; Monofluorotrichlorocarbon; Trichlorofluorocarbon; Trichloromonofluorocarbon; Perchloromethyl fluoride; Fluorochloroform; Algofrene Type 1; Algofrene 1; Arcton 11; Arcton 9; Daiflon 11; Daiflon S 1; Electro-CF 11; F 11; FC 11; R 11; FKW 11; Fluorocarbon 11; Freon 11; Freon MF; Freon R 11; Frigen 11; Frigen 11A; Frigen S 11; Genetron 11; Halon 11; Isceon 131; Isotron 11; Kaltron 11; Khladon 11; Ledon 11; Propellant 11; Refrigerant 11; Refrigerant R11

Relative Molecular Mass: 137.3672 ± 0.0028

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-283.31	-286.46	± 0.76	kJ/mol

3D Image of CCl3F (g)

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Top contributors to the provenance of Δ_fH° of CCl3F (g)

The 20 contributors listed below account only for 63.8% of the provenance of Δ_fH° of CCl3F (g).
A total of 43 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
11.2	6395.6	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 2.81 ± 0.9 kcal/mol	Ruscic W1RO
9.1	6395.4	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 3.29 ± 1.0 kcal/mol	Ruscic G4
7.5	6395.3	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 2.92 ± 1.1 kcal/mol	Ruscic G3X
3.3	6393.6	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.08 ± 0.9 kcal/mol	Ruscic W1RO
3.1	6394.6	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.21 ± 0.9 kcal/mol	Ruscic W1RO
2.5	6394.4	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 6.01 ± 1.0 kcal/mol	Ruscic G4
2.3	6391.6	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.27 ± 0.9 kcal/mol	Ruscic W1RO
2.2	6393.4	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 8.12 ± 1.0 (×1.091) kcal/mol	Ruscic G4
2.2	6393.3	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.73 ± 1.1 kcal/mol	Ruscic G3X
2.2	6275.4	CCl3F (g) + 3 H (g) → CH3F (g) + 3 Cl (g)	Δ_rH°(0 K) = -56.37 ± 1.2 kcal/mol	Ruscic W1RO
2.0	6394.3	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.44 ± 1.1 kcal/mol	Ruscic G3X
2.0	6272.1	CCl3F (g) → C (g) + 3/2 Cl2 (g) + 1/2 F2 (g)	Δ_rH°(0 K) = 994.37 ± 5.3 kJ/mol	Csontos 2010
1.9	6275.5	CCl3F (g) + 3 H (g) → CH3F (g) + 3 Cl (g)	Δ_rH°(0 K) = -232.13 ± 5.3 kJ/mol	Csontos 2010
1.8	6275.2	CCl3F (g) + 3 H (g) → CH3F (g) + 3 Cl (g)	Δ_rH°(0 K) = -55.22 ± 1.3 kcal/mol	Ruscic G4
1.8	6391.4	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.84 ± 1.0 kcal/mol	Ruscic G4
1.7	6273.4	CCl3F (g) + H (g) → CHCl3 (g) + F (g)	Δ_rH°(0 K) = 12.02 ± 1.2 kcal/mol	Ruscic W1RO
1.6	6275.1	CCl3F (g) + 3 H (g) → CH3F (g) + 3 Cl (g)	Δ_rH°(0 K) = -54.76 ± 1.4 kcal/mol	Ruscic G3X
1.6	6332.4	CF2Cl2 (g) + Cl (g) → CCl3F (g) + F (g)	Δ_rH°(0 K) = 39.44 ± 1.2 kcal/mol	Ruscic W1RO
1.5	6273.5	CCl3F (g) + H (g) → CHCl3 (g) + F (g)	Δ_rH°(0 K) = 49.38 ± 5.3 kJ/mol	Csontos 2010
1.5	6362.3	CHFCl2 (g) + Cl (g) → CCl3F (g) + H (g)	Δ_rH°(0 K) = 22.07 ± 1.2 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CCl3F (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
32.3	Tetrachloromethane	CCl4 (g)	-89.41	-91.58	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*0
32.1	Tetrachloromethane	CCl4 (l)	-104.67	-124.08	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*500
27.3	Dichlorodifluoromethane	CF2Cl2 (g)	-488.93	-493.11	± 0.45	kJ/mol	120.9129 ± 0.0020	75-71-8*0
23.9	Chloroform	CHCl3 (g)	-94.62	-99.52	± 0.40	kJ/mol	119.3767 ± 0.0028	67-66-3*0
22.1	Chloroform	CHCl3 (l)		-130.93	± 0.43	kJ/mol	119.3767 ± 0.0028	67-66-3*590
18.7	Bromotrichloromethane	CCl3Br (g)	-29.94	-39.09	± 0.54	kJ/mol	198.2728 ± 0.0030	75-62-7*0
17.6	Dichloromethane	CH2Cl2 (g)	-86.91	-93.77	± 0.34	kJ/mol	84.9320 ± 0.0020	75-09-2*0
16.0	Dichloromethane	CH2Cl2 (l)		-122.77	± 0.37	kJ/mol	84.9320 ± 0.0020	75-09-2*590
14.7	Fluorodichloromethane	CHFCl2 (g)	-277.67	-283.12	± 0.90	kJ/mol	102.9224 ± 0.0020	75-43-4*0
14.6	Chlorotrifluoromethane	CF3Cl (g)	-704.30	-709.41	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0

Most Influential reactions involving CCl3F (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
0.143	6395.6	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 2.81 ± 0.9 kcal/mol	Ruscic W1RO
0.116	6395.4	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 3.29 ± 1.0 kcal/mol	Ruscic G4
0.096	6395.3	CF2Cl2 (g) + CCl4 (g) → 2 CCl3F (g)	Δ_rH°(0 K) = 2.92 ± 1.1 kcal/mol	Ruscic G3X
0.064	6393.6	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.08 ± 0.9 kcal/mol	Ruscic W1RO
0.064	6394.6	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.21 ± 0.9 kcal/mol	Ruscic W1RO
0.060	6391.6	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.27 ± 0.9 kcal/mol	Ruscic W1RO
0.052	6394.4	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 6.01 ± 1.0 kcal/mol	Ruscic G4
0.048	6391.4	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.84 ± 1.0 kcal/mol	Ruscic G4
0.046	6362.3	CHFCl2 (g) + Cl (g) → CCl3F (g) + H (g)	Δ_rH°(0 K) = 22.07 ± 1.2 kcal/mol	Ruscic W1RO
0.044	6393.4	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 8.12 ± 1.0 (×1.091) kcal/mol	Ruscic G4
0.043	6393.3	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.73 ± 1.1 kcal/mol	Ruscic G3X
0.043	6394.3	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.44 ± 1.1 kcal/mol	Ruscic G3X
0.041	6362.4	CHFCl2 (g) + Cl (g) → CCl3F (g) + H (g)	Δ_rH°(0 K) = 90.03 ± 5.3 kJ/mol	Csontos 2010
0.040	6391.3	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.81 ± 1.1 kcal/mol	Ruscic G3X
0.039	6362.2	CHFCl2 (g) + Cl (g) → CCl3F (g) + H (g)	Δ_rH°(0 K) = 20.96 ± 1.3 kcal/mol	Ruscic G4
0.034	6362.1	CHFCl2 (g) + Cl (g) → CCl3F (g) + H (g)	Δ_rH°(0 K) = 20.51 ± 1.4 kcal/mol	Ruscic G3X
0.028	6391.5	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.55 ± 1.3 kcal/mol	Ruscic CBS-n
0.024	6275.4	CCl3F (g) + 3 H (g) → CH3F (g) + 3 Cl (g)	Δ_rH°(0 K) = -56.37 ± 1.2 kcal/mol	Ruscic W1RO
0.023	6273.4	CCl3F (g) + H (g) → CHCl3 (g) + F (g)	Δ_rH°(0 K) = 12.02 ± 1.2 kcal/mol	Ruscic W1RO
0.023	6332.4	CF2Cl2 (g) + Cl (g) → CCl3F (g) + F (g)	Δ_rH°(0 K) = 39.44 ± 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. 1.156 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.