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].

Trifluoromethylium

Formula: [CF3]+ (g)

CAS RN: 18851-76-8

ATcT ID: 18851-76-8*0

SMILES: F[C+](F)F

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

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

InChIKey: VRLAJHMZTGBAOE-UHFFFAOYSA-N

Hills Formula: C1F3+

2D Image:

Aliases: [CF3]+; Trifluoromethylium; (Difluoromethylidene)fluoranium; Trifluoromethyl cation; Trifluoromethyl ion (1+); Perchloromethylium; Perfluoromethyl cation; Perfluoromethyl ion (1+); Carbon trifluoride cation; Carbon trifluoride ion (1+); CF3+; [F3C]+; F3C+

Relative Molecular Mass: 69.00536 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
409.80	406.59	± 0.40	kJ/mol

3D Image of [CF3]+ (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 52.4% of the provenance of Δ_fH° of [CF3]+ (g).
A total of 172 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
8.9	6512.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
6.8	6575.9	CF3CF3 (g) → 2 C (g) + 6 F (g)	Δ_rH°(0 K) = 769.97 ± 0.45 kcal/mol	Karton 2017
3.7	6579.2	CF3CF3 (g) + Br2 (g) → 2 CF3Br (g)	Δ_rG°(670.8 K) = -1.58 ± 0.62 kJ/mol	Coomber 1967a, 3rd Law
3.4	6542.1	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.128 ± 0.006 eV	Jacovella 2023
2.5	6580.9	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.98 ± 0.50 kcal/mol	Karton 2017
2.4	6576.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
2.3	6506.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
2.2	6349.1	CHF3 (g) + I2 (g) → CF3I (g) + HI (g)	Δ_rH°(298.15 K) = 17.10 ± 0.34 kcal/mol	Goy 1967, as quoted by Cox 1970
2.1	6552.1	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.055 ± 0.003 eV	Asher 1997
2.1	6501.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
1.9	6345.3	CHF3 (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(298.15 K) = -4.59 ± 0.25 (×1.509) kcal/mol	Coomber 1967, as quoted by Cox 1970
1.9	6512.2	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.095 ± 0.005 (×1.297) eV	Asher 1997
1.8	6343.1	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
1.7	6337.1	CF3Cl (g) → [CF3]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.79 ± 0.02 eV	Wu 2018
1.4	6501.12	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 1408.3 ± 2.0 kJ/mol	Ganyecz 2018, est unc
1.4	6591.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
1.4	6536.9	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.56 ± 1.6 kJ/mol	Csontos 2010
1.2	6580.14	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 2405.0 ± 3.0 kJ/mol	Klopper 2010a
1.1	6588.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
1.1	6486.4	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.35 ± 1.0 kcal/mol	Ruscic G4

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
81.3	Bromotrifluoromethane	CF3Br (g)	-638.64	-650.76	± 0.39	kJ/mol	148.9099 ± 0.0013	75-63-8*0
75.1	Tetrafluoroethylene	CF2CF2 (g)	-670.68	-674.08	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
69.5	Iodotrifluoromethane	CF3I (g)	-583.20	-589.11	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
63.6	Hexafluoroethane	CF3CF3 (g)	-1334.08	-1342.38	± 0.80	kJ/mol	138.0118 ± 0.0016	76-16-4*0
60.5	Trifluoromethyl	CF3 (g)	-465.15	-467.95	± 0.42	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
30.5	Fluoromethyliumylidene	[CF]+ (g)	1123.47	1126.69	± 0.37	kJ/mol	31.00855 ± 0.00080	33412-11-2*0
28.8	1,1-Difluoroethane	CH3CHF2 (g)	-489.02	-502.74	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
26.0	Chlorotrifluoromethane	CF3Cl (g)	-704.27	-709.38	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0
23.4	Fluoroform	CHF3 (g)	-689.30	-696.25	± 0.40	kJ/mol	70.01385 ± 0.00080	75-46-7*0
22.0	Fluoroform	CHF3 (l)		-704.71	± 0.42	kJ/mol	70.01385 ± 0.00080	75-46-7*590

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
0.665	6552.1	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.055 ± 0.003 eV	Asher 1997
0.656	6512.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
0.370	6591.1	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.721 ± 0.005 eV	Asher 1997
0.189	6591.2	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.717 ± 0.007 eV	Harvey 2012
0.140	6512.2	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.095 ± 0.005 (×1.297) eV	Asher 1997
0.095	6337.1	CF3Cl (g) → [CF3]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.79 ± 0.02 eV	Wu 2018
0.091	6538.5	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.353 ± 0.025 eV	Ruscic W1RO
0.059	6552.2	[CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)	Δ_rH°(0 K) = 0.06 ± 0.01 eV	Walter 1969
0.033	6513.1	CF3I (g) → [CF3]+ (g) + I (g)	Δ_rH°(0 K) = 11.384 ± 0.005 (×3.748) eV	Asher 1997
0.028	6538.4	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.329 ± 0.045 eV	Ruscic CBS-n
0.023	6591.3	CF2CF2 (g) → [CF3]+ (g) + CF (g)	Δ_rH°(0 K) = 13.70 ± 0.02 eV	Walter 1969
0.015	6538.1	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.364 ± 0.060 eV	Ruscic G3X
0.014	6512.3	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.07 ± 0.02 eV	Garcia 2001
0.013	6538.3	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.356 ± 0.065 eV	Ruscic CBS-n
0.013	6538.2	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.291 ± 0.045 (×1.445) eV	Ruscic G4
0.008	6502.10	CF3 (g) → [CF3]+ (g)	Δ_rH°(0 K) = 9.077 ± 0.040 eV	Ruscic W1RO
0.008	6502.13	CF3 (g) → [CF3]+ (g)	Δ_rH°(0 K) = 9.10 ± 0.04 eV	Dixon 1999, note unc2
0.008	6508.2	CF4 (g) → [CF3]+ (g) + F (g)	Δ_rH°(0 K) = 14.71 ± 0.02 (×2.43) eV	Tang 2013
0.006	6509.7	CF4 (g) → [CF3]+ (g) + F (g)	Δ_rH°(0 K) = 14.716 ± 0.040 (×1.354) eV	Bodi 2011
0.005	6502.2	CF3 (g) → [CF3]+ (g)	Δ_rH°(0 K) = 9.102 ± 0.050 eV	Dossmann 2012, est unc

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.