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].

Trifluoromethide

Formula: [CF3]- (g)

CAS RN: 54128-17-5

ATcT ID: 54128-17-5*0

SMILES: F[C-](F)F

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

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

InChIKey: NYKUFCUBMAFLFF-UHFFFAOYSA-N

Hills Formula: C1F3-

2D Image:

Aliases: [CF3]-; Trifluoromethide; Trifluoromethanide; Trifluoromethyl anion; Trifluoromethyl ion (1-); Perfluoromethyl anion; Perfluoromethyl ion (1-); Carbon trifluoride anion; Carbon trifluoride ion (1-); CF3-; [F3C]-; F3C-

Relative Molecular Mass: 69.00646 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-637.7	-639.6	± 1.8	kJ/mol

3D Image of [CF3]- (g)

spin ON spin OFF

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

The 11 contributors listed below account for 90.3% of the provenance of Δ_fH° of [CF3]- (g).

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
18.1	6557.10	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.77 ± 0.04 eV	Dixon 1999, note unc2
11.6	6557.9	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.755 ± 0.050 eV	Ruscic W1RO
11.6	6557.1	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.82 ± 0.05 eV	Deyerl 2001
7.8	6557.5	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.765 ± 0.061 eV	Ruscic G4
7.8	299.1	[CF3]- (g) + HOOH (g) → [HOO]- (g) + CHF3 (g)	Δ_rG°(298.15 K) = -3.1 ± 1.8 (×3.364) kJ/mol	Bierbaum 1981, note unc4
7.4	6559.8	[CF3]- (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 378.00 ± 1.50 kcal/mol	Ruscic W1RO
6.5	6559.4	[CF3]- (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 378.19 ± 1.60 kcal/mol	Ruscic G4
5.9	6557.11	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.83 ± 0.07 eV	Ricca 1999, est unc
5.6	6559.3	[CF3]- (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 377.74 ± 1.72 kcal/mol	Ruscic G3X
4.0	6557.4	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.796 ± 0.085 eV	Ruscic G3X
3.5	6557.8	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.745 ± 0.090 eV	Ruscic CBS-n

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
18.0	Trifluoromethyl	CF3 (g)	-465.14	-467.94	± 0.42	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
11.1	Trifluoromethylium	[CF3]+ (g)	409.81	406.60	± 0.41	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
10.5	Bromotrifluoromethane	CF3Br (g)	-638.62	-650.74	± 0.39	kJ/mol	148.9099 ± 0.0013	75-63-8*0
9.4	Tetrafluoroethylene	CF2CF2 (g)	-670.66	-674.06	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
9.3	Iodotrifluoromethane	CF3I (g)	-583.19	-589.09	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
9.1	Hexafluoroethane	CF3CF3 (g)	-1334.05	-1342.35	± 0.80	kJ/mol	138.0118 ± 0.0016	76-16-4*0
5.8	Fluoroform	CHF3 (g)	-689.28	-696.23	± 0.40	kJ/mol	70.01385 ± 0.00080	75-46-7*0
5.5	Fluoroform	CHF3 (l)		-704.70	± 0.42	kJ/mol	70.01385 ± 0.00080	75-46-7*590
4.1	1,1-Difluoroethane	CH3CHF2 (g)	-489.00	-502.72	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
-6.2	Fluoromethyliumylidene	[CF]+ (g)	1123.49	1126.70	± 0.37	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
0.192	6557.10	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.77 ± 0.04 eV	Dixon 1999, note unc2
0.123	6557.1	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.82 ± 0.05 eV	Deyerl 2001
0.123	6557.9	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.755 ± 0.050 eV	Ruscic W1RO
0.085	299.1	[CF3]- (g) + HOOH (g) → [HOO]- (g) + CHF3 (g)	Δ_rG°(298.15 K) = -3.1 ± 1.8 (×3.364) kJ/mol	Bierbaum 1981, note unc4
0.082	6557.5	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.765 ± 0.061 eV	Ruscic G4
0.075	6559.8	[CF3]- (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 378.00 ± 1.50 kcal/mol	Ruscic W1RO
0.065	6559.4	[CF3]- (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 378.19 ± 1.60 kcal/mol	Ruscic G4
0.063	6557.11	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.83 ± 0.07 eV	Ricca 1999, est unc
0.057	6559.3	[CF3]- (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 377.74 ± 1.72 kcal/mol	Ruscic G3X
0.042	6557.4	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.796 ± 0.085 eV	Ruscic G3X
0.038	6557.8	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.745 ± 0.090 eV	Ruscic CBS-n
0.036	6557.7	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.760 ± 0.092 eV	Ruscic CBS-n
0.030	6557.12	[CF3]- (g) → CF3 (g)	Δ_rH°(0 K) = 1.78 ± 0.10 eV	Miller 1996

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.