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]

Trifluoromethyl

Formula: CF3 (g)

CAS RN: 2264-21-3

ATcT ID: 2264-21-3*0

SMILES: F[C](F)F

SMILES: [C](F)(F)F

InChI: InChI=1S/CF3/c2-1(3)4

InChIKey: WZKSXHQDXQKIQJ-UHFFFAOYSA-N

Hills Formula: C1F3

2D Image:

Aliases: CF3; Trifluoromethyl; Perfluoromethyl; Carbon trifluoride; Methyl trifluoride; Methyl perfluoride; F3C

Relative Molecular Mass: 69.00591 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-464.92	-467.72	± 0.43	kJ/mol

3D Image of CF3 (g)

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Top contributors to the provenance of Δ_fH° of CF3 (g)

The 20 contributors listed below account only for 61.4% of the provenance of Δ_fH° of CF3 (g).
A total of 140 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
7.0	5736.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
6.3	5731.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
5.1	5766.9	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.56 ± 1.6 kJ/mol	Csontos 2010
4.4	5731.12	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 1408.3 ± 2.0 kJ/mol	Ganyecz 2018, est unc
4.0	5766.10	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.5 ± 1.8 kJ/mol	Ganyecz 2018, est unc
4.0	5804.9	CF3CF3 (g) → 2 C (g) + 6 F (g)	Δ_rH°(0 K) = 769.97 ± 0.45 kcal/mol	Karton 2017
3.7	5737.10	CF4 (g) → CF3 (g) + F (g)	Δ_rH°(0 K) = 540.42 ± 2.0 kJ/mol	Csontos 2010
3.7	5772.1	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.11 ± 0.01 (×1.022) eV	Dyke 1984a
3.1	5737.11	CF4 (g) → CF3 (g) + F (g)	Δ_rH°(0 K) = 540.3 ± 2.2 kJ/mol	Ganyecz 2018, est unc
2.9	5751.3	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.3 kcal/mol	Ruscic 1998, Hranisavljevic 1998, Asher 1997
2.8	5751.2	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.2 (×1.509) kcal/mol	Ruscic 1998, Skorobogatov 1996, Dymov 1991
2.7	5745.1	CHF3 (g) + Br (g) → CF3 (g) + HBr (g)	Δ_rH°(298.15 K) = 18.89 ± 0.5 kcal/mol	Syverud 1969, Arthur 1969, Amphlett 1968
1.9	5753.1	CHF3 (g) + H (g) → CF3 (g) + H2 (g)	Δ_rH°(298.15 K) = 2.09 ± 0.6 kcal/mol	Ruscic 1998, Hranisavljevic 1998a
1.6	5752.2	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(298.15 K) = 54.4 ± 0.4 kcal/mol	Skorobogatov 1991
1.5	5807.5	CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g)	Δ_rH°(0 K) = 8.84 ± 0.9 kcal/mol	Ruscic W1RO
1.4	5805.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
1.3	5744.1	CHF3 (g) + Cl (g) → CF3 (g) + HCl (g)	Δ_rH°(298.15 K) = 2.93 ± 0.7 kcal/mol	Syverud 1969, Coomber 1966, Arthur 1969, Amphlett 1966
1.2	5807.4	CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g)	Δ_rH°(0 K) = 8.50 ± 1.0 kcal/mol	Ruscic CBS-n
1.2	5807.2	CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g)	Δ_rH°(0 K) = 8.54 ± 1.0 kcal/mol	Ruscic G4
1.0	5731.10	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.50 ± 1.00 kcal/mol	Nguyen 2008

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF3 (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
54.1	Bromotrifluoromethane	CF3Br (g)	-638.73	-650.84	± 0.40	kJ/mol	148.9099 ± 0.0013	75-63-8*0
53.2	Trifluoromethylium	[CF3]+ (g)	409.72	406.51	± 0.42	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
48.1	Iodotrifluoromethane	CF3I (g)	-583.30	-589.18	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
47.9	Hexafluoroethane	CF3CF3 (g)	-1334.11	-1342.40	± 0.82	kJ/mol	138.0118 ± 0.0016	76-16-4*0
44.7	Tetrafluoroethylene	CF2CF2 (g)	-670.77	-674.17	± 0.49	kJ/mol	100.0150 ± 0.0016	116-14-3*0
22.2	1,1-Difluoroethane	CH3CHF2 (g)	-489.00	-502.72	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
21.4	Fluoroform	CHF3 (g)	-689.34	-696.29	± 0.38	kJ/mol	70.01385 ± 0.00080	75-46-7*0
20.1	Fluoroform	CHF3 (l)		-704.76	± 0.41	kJ/mol	70.01385 ± 0.00080	75-46-7*590
18.6	Trifluoromethide	[CF3]- (g)	-637.5	-639.4	± 1.8	kJ/mol	69.00646 ± 0.00080	54128-17-5*0
-41.0	Fluoromethyliumylidene	[CF]+ (g)	1123.08	1126.29	± 0.45	kJ/mol	31.00855 ± 0.00080	33412-11-2*0

Most Influential reactions involving CF3 (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
0.699	5782.1	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.055 ± 0.003 eV	Asher 1997
0.434	5821.1	CF2CF2 (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 13.777 ± 0.005 eV	Asher 1997
0.194	5733.10	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.77 ± 0.04 eV	Dixon 1999, note unc2
0.145	1353.2	CF3I (g) + OH (g) → HOI (g) + CF3 (g)	Δ_rH°(320 K) = 22.6 ± 8.1 kJ/mol	Gilles 2000, Marshall 2008
0.124	5733.1	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.82 ± 0.05 eV	Deyerl 2001
0.124	5733.9	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.755 ± 0.050 eV	Ruscic W1RO
0.098	5766.9	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.56 ± 1.6 kJ/mol	Csontos 2010
0.097	5751.3	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.3 kcal/mol	Ruscic 1998, Hranisavljevic 1998, Asher 1997
0.096	5751.2	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.2 (×1.509) kcal/mol	Ruscic 1998, Skorobogatov 1996, Dymov 1991
0.093	5768.5	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.353 ± 0.025 eV	Ruscic W1RO
0.083	5733.5	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.765 ± 0.061 eV	Ruscic G4
0.077	5766.10	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.5 ± 1.8 kJ/mol	Ganyecz 2018, est unc
0.071	5752.2	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(298.15 K) = 54.4 ± 0.4 kcal/mol	Skorobogatov 1991
0.071	5736.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
0.064	5731.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
0.063	5733.11	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.83 ± 0.07 eV	Ricca 1999, est unc
0.062	5782.2	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.06 ± 0.01 eV	Walter 1969
0.061	5745.1	CHF3 (g) + Br (g) → CF3 (g) + HBr (g)	Δ_rH°(298.15 K) = 18.89 ± 0.5 kcal/mol	Syverud 1969, Arthur 1969, Amphlett 1968
0.052	5807.5	CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g)	Δ_rH°(0 K) = 8.84 ± 0.9 kcal/mol	Ruscic W1RO
0.050	5737.10	CF4 (g) → CF3 (g) + F (g)	Δ_rH°(0 K) = 540.42 ± 2.0 kJ/mol	Csontos 2010

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.