Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Chlorotrifluoromethane

Formula: CF3Cl (g)

CAS RN: 75-72-9

ATcT ID: 75-72-9*0

SMILES: FC(F)(F)Cl

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

InChI: InChI=1S/CClF3/c2-1(3,4)5

InChIKey: AFYPFACVUDMOHA-UHFFFAOYSA-N

Hills Formula: C1Cl1F3

2D Image:

Aliases: CF3Cl; Chlorotrifluoromethane; Chloro(trifluoro)methane; Monochlorotrifluoromethane; Trifluorochloromethane; Trifluoromonochloromethane; Trifluoromethyl chloride; Methane chloride trifluoride; Methane trifluoride chloride; Methane monochloride trifluoride; Methane trifluoride monochloride; Carbon chloride trifluoride; Carbon trifluoride chloride; Carbon monochloride trifluoride; Carbon trifluoride monochloride; Chlorotrifluorocarbon; Monochlorotrifluorocarbon; Trifluorochlorocarbon; Trifluoromonochlorocarbon; Perfluoromethyl chloride; Chlorofluoroform; Halocarbon 13; Freon 13; Freon F-13; CFC 13; FC 13; F 13; Frigen 13; Genetron 13; Khladon 13; R 13; Arcton 3

Relative Molecular Mass: 104.4586 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-704.26	-709.37	± 0.56	kJ/mol

3D Image of CF3Cl (g)

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Top contributors to the provenance of Δ_fH° of CF3Cl (g)

The 20 contributors listed below account only for 69.2% of the provenance of Δ_fH° of CF3Cl (g).
A total of 55 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
12.6	6384.1	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
6.7	6534.6	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 1.87 ± 0.9 kcal/mol	Ruscic W1RO
6.5	6385.1	CF3Cl (g) + Br2 (g) → CF3Br (g) + BrCl (g)	Δ_rH°(298.15 K) = 10.49 ± 0.40 (×1.044) kcal/mol	Coomber 1967b, as quoted by Cox 1970
5.5	6378.1	CF3Cl (g) → [CF3]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.79 ± 0.02 eV	Wu 2018
5.4	6534.4	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.11 ± 1.0 kcal/mol	Ruscic G4
4.5	6534.3	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.29 ± 1.1 kcal/mol	Ruscic G3X
3.2	6534.5	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.17 ± 1.3 kcal/mol	Ruscic CBS-n
3.2	6377.1	CF3Cl (g) → C (g) + 3/2 F2 (g) + 1/2 Cl2 (g)	Δ_rH°(0 K) = 1415.08 ± 3.1 kJ/mol	Csontos 2010
2.7	6380.5	CF3Cl (g) + F (g) → CF4 (g) + Cl (g)	Δ_rH°(0 K) = -181.11 ± 3.1 kJ/mol	Csontos 2010
2.5	6379.5	CF3Cl (g) + H (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -79.75 ± 3.1 kJ/mol	Csontos 2010
2.3	6537.6	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.08 ± 0.9 kcal/mol	Ruscic W1RO
2.1	6391.1	CF3Cl (g) + I2 (g) → CF3I (g) + ICl (g)	Δ_rH°(298.15 K) = 17.27 ± 0.26 (×2.768) kcal/mol	Lord 1967, as quoted by Cox 1970
1.8	6493.3	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -89.03 ± 3.1 kJ/mol	Csontos 2010
1.6	6535.6	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.27 ± 0.9 kcal/mol	Ruscic W1RO
1.6	6537.4	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 8.12 ± 1.0 (×1.091) kcal/mol	Ruscic G4
1.5	6537.3	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.73 ± 1.1 kcal/mol	Ruscic G3X
1.3	6535.4	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.84 ± 1.0 kcal/mol	Ruscic G4
1.2	6474.5	CF2Cl2 (g) + F (g) → CF3Cl (g) + Cl (g)	Δ_rH°(0 K) = -172.32 ± 4.2 kJ/mol	Csontos 2010
1.1	6535.3	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.81 ± 1.1 kcal/mol	Ruscic G3X
1.1	6538.6	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.21 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF3Cl (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
28.7	Bromotrifluoromethane	CF3Br (g)	-638.62	-650.74	± 0.39	kJ/mol	148.9099 ± 0.0013	75-63-8*0
26.0	Trifluoromethylium	[CF3]+ (g)	409.81	406.60	± 0.41	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
25.2	Iodotrifluoromethane	CF3I (g)	-583.19	-589.09	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
22.3	Hexafluoroethane	CF3CF3 (g)	-1334.05	-1342.35	± 0.80	kJ/mol	138.0118 ± 0.0016	76-16-4*0
21.2	Tetrafluoroethylene	CF2CF2 (g)	-670.66	-674.06	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
20.9	Tetrafluoromethane	CF4 (g)	-927.63	-933.60	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0
20.3	Dichlorodifluoromethane	CF2Cl2 (g)	-488.87	-493.06	± 0.44	kJ/mol	120.9129 ± 0.0020	75-71-8*0
18.8	Trifluoromethyl	CF3 (g)	-465.14	-467.94	± 0.42	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
17.2	Polytetrafluoroethylene	CF2CF2 (s)		-829.94	± 0.54	kJ/mol	100.0150 ± 0.0016	9002-84-0*591
15.3	Fluoroform	CHF3 (g)	-689.28	-696.23	± 0.40	kJ/mol	70.01385 ± 0.00080	75-46-7*0

Most Influential reactions involving CF3Cl (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
0.211	6384.1	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
0.117	6493.3	CHClF2 (g) + F (g) → CF3Cl (g) + H (g)	Δ_rH°(0 K) = -89.03 ± 3.1 kJ/mol	Csontos 2010
0.109	6385.1	CF3Cl (g) + Br2 (g) → CF3Br (g) + BrCl (g)	Δ_rH°(298.15 K) = 10.49 ± 0.40 (×1.044) kcal/mol	Coomber 1967b, as quoted by Cox 1970
0.095	6378.1	CF3Cl (g) → [CF3]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.79 ± 0.02 eV	Wu 2018
0.086	6534.6	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 1.87 ± 0.9 kcal/mol	Ruscic W1RO
0.070	6534.4	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.11 ± 1.0 kcal/mol	Ruscic G4
0.064	6537.6	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.08 ± 0.9 kcal/mol	Ruscic W1RO
0.064	6538.6	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.21 ± 0.9 kcal/mol	Ruscic W1RO
0.059	6535.6	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.27 ± 0.9 kcal/mol	Ruscic W1RO
0.058	6534.3	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.29 ± 1.1 kcal/mol	Ruscic G3X
0.055	6508.4	CHFCl2 (g) + 2 F (g) → CF3Cl (g) + Cl (g) + H (g)	Δ_rH°(0 K) = -244.19 ± 4.2 kJ/mol	Csontos 2010
0.052	6538.4	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 6.01 ± 1.0 kcal/mol	Ruscic G4
0.048	6535.4	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.84 ± 1.0 kcal/mol	Ruscic G4
0.044	6537.4	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 8.12 ± 1.0 (×1.091) kcal/mol	Ruscic G4
0.043	6537.3	CF4 (g) + CCl4 (g) → CF3Cl (g) + CCl3F (g)	Δ_rH°(0 K) = 7.73 ± 1.1 kcal/mol	Ruscic G3X
0.043	6538.3	CF3Cl (g) + CCl4 (g) → CF2Cl2 (g) + CCl3F (g)	Δ_rH°(0 K) = 5.44 ± 1.1 kcal/mol	Ruscic G3X
0.042	6391.1	CF3Cl (g) + I2 (g) → CF3I (g) + ICl (g)	Δ_rH°(298.15 K) = 17.27 ± 0.26 (×2.768) kcal/mol	Lord 1967, as quoted by Cox 1970
0.041	6534.5	CF4 (g) + CF2Cl2 (g) → 2 CF3Cl (g)	Δ_rH°(0 K) = 2.17 ± 1.3 kcal/mol	Ruscic CBS-n
0.041	6379.5	CF3Cl (g) + H (g) → CHF3 (g) + Cl (g)	Δ_rH°(0 K) = -79.75 ± 3.1 kJ/mol	Csontos 2010
0.040	6535.3	CF4 (g) + CCl3F (g) → CF2Cl2 (g) + CF3Cl (g)	Δ_rH°(0 K) = 4.81 ± 1.1 kcal/mol	Ruscic G3X

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.