Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [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:

F[C+](F)F
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
409.71406.50± 0.42kJ/mol

3D Image of [CF3]+ (g)

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

The 20 contributors listed below account only for 52.2% of the provenance of ΔfH° of [CF3]+ (g).
A total of 180 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
10.56169.1 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.087 ± 0.003 eVBodi 2011
7.46231.9 CF3CF3 (g) → 2 C (g) + 6 F (g) ΔrH°(0 K) = 769.97 ± 0.45 kcal/molKarton 2017
3.76235.2 CF3CF3 (g) Br2 (g) → 2 CF3Br (g) ΔrG°(670.8 K) = -1.58 ± 0.62 kJ/molCoomber 1967a, 3rd Law
2.96236.9 CF2CF2 (g) → 2 C (g) + 4 F (g) ΔrH°(0 K) = 573.98 ± 0.50 kcal/molKarton 2017
2.76199.1 CF (g) → [CF]+ (g) ΔrH°(0 K) = 9.11 ± 0.01 (×1.022) eVDyke 1984a
2.66007.1 CHF3 (g) I2 (g) → CF3I (g) HI (g) ΔrH°(298.15 K) = 17.10 ± 0.34 kcal/molGoy 1967, as quoted by Cox 1970
2.66232.1 CF3CF3 (g) → 2 C (g) + 3 F2 (g) ΔrH°(0 K) = 2754.640 ± 3.2 kJ/molNagy 2014
2.16169.2 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.095 ± 0.005 (×1.325) eVAsher 1997
1.96163.1 CF3 (g) → C (g) + 3/2 F2 (g) ΔrH°(0 K) = 1176.44 ± 1.6 kJ/molCsontos 2010
1.95995.1 CF3Cl (g) → [CF3]+ (g) Cl (g) ΔrH°(0 K) = 12.79 ± 0.02 eVWu 2018
1.96001.1 CF3Br (g) Cl2 (g) → CF3Cl (g) BrCl (g) ΔrH°(298.15 K) = -10.69 ± 0.30 kcal/molCoomber 1967b, as quoted by Cox 1970
1.76158.11 CF3 (g) → C (g) + 3 F (g) ΔrH°(0 K) = 336.75 ± 0.4 kcal/molFeller 2008
1.46003.3 CHF3 (g) Br2 (g) → CF3Br (g) HBr (g) ΔrH°(298.15 K) = -4.59 ± 0.25 (×1.874) kcal/molCoomber 1967, as quoted by Cox 1970
1.46244.1 CF2CF2 (g) → 2 CF2 (g) ΔrG°(1350 K) = 49.48 ± 2.13 kJ/molCobos 2013, 3rd Law
1.26143.4 CF4 (g) CF2Br2 (g) → 2 CF3Br (g) ΔrH°(0 K) = 3.35 ± 1.0 kcal/molRuscic G4
1.26158.12 CF3 (g) → C (g) + 3 F (g) ΔrH°(0 K) = 1408.3 ± 2.0 kJ/molGanyecz 2018, est unc
1.16236.13 CF2CF2 (g) → 2 C (g) + 4 F (g) ΔrH°(0 K) = 573.80 ± 0.79 kcal/molFeller 2011
1.16247.1 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.721 ± 0.005 eVAsher 1997
1.16193.9 CF3 (g) → CF2 (g) F (g) ΔrH°(0 K) = 348.56 ± 1.6 kJ/molCsontos 2010
1.06002.1 CF3Cl (g) Br2 (g) → CF3Br (g) BrCl (g) ΔrH°(298.15 K) = 10.49 ± 0.40 (×1.022) kcal/molCoomber 1967b, as quoted by Cox 1970

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
81.9 BromotrifluoromethaneCF3Br (g)FC(F)(F)Br-638.74-650.85± 0.40kJ/mol148.9099 ±
0.0013
75-63-8*0
76.6 TetrafluoroethyleneCF2CF2 (g)C(F)(F)=C(F)(F)-670.79-674.19± 0.49kJ/mol100.0150 ±
0.0016
116-14-3*0
70.2 IodotrifluoromethaneCF3I (g)C(F)(F)(F)I-583.31-589.19± 0.45kJ/mol195.91038 ±
0.00080
2314-97-8*0
64.4 HexafluoroethaneCF3CF3 (g)C(F)(F)(F)C(F)(F)F-1334.12-1342.42± 0.82kJ/mol138.0118 ±
0.0016
76-16-4*0
53.0 TrifluoromethylCF3 (g)F[C](F)F-464.94-467.73± 0.43kJ/mol69.00591 ±
0.00080
2264-21-3*0
37.0 Fluoromethyliumylidene[CF]+ (g)[C+]F1123.071126.29± 0.45kJ/mol31.00855 ±
0.00080
33412-11-2*0
29.8 1,1-DifluoroethaneCH3CHF2 (g)CC(F)F-488.99-502.72± 0.53kJ/mol66.0500 ±
0.0016
75-37-6*0
26.7 ChlorotrifluoromethaneCF3Cl (g)FC(F)(F)Cl-704.38-709.48± 0.56kJ/mol104.4586 ±
0.0012
75-72-9*0
21.5 FluoroformCHF3 (g)C(F)(F)F-689.35-696.30± 0.38kJ/mol70.01385 ±
0.00080
75-46-7*0
20.2 FluoroformCHF3 (l)C(F)(F)F-704.76± 0.41kJ/mol70.01385 ±
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
0.6996209.1 [CF3]+ (g) CF (g) → CF3 (g) [CF]+ (g) ΔrH°(0 K) = 0.055 ± 0.003 eVAsher 1997
0.6816169.1 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.087 ± 0.003 eVBodi 2011
0.3746247.1 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.721 ± 0.005 eVAsher 1997
0.1906247.2 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.717 ± 0.007 eVHarvey 2012
0.1396169.2 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.095 ± 0.005 (×1.325) eVAsher 1997
0.0965995.1 CF3Cl (g) → [CF3]+ (g) Cl (g) ΔrH°(0 K) = 12.79 ± 0.02 eVWu 2018
0.0936195.5 [CF2]+ (g) CF3 (g) → [CF3]+ (g) CF2 (g, singlet) ΔrH°(0 K) = -2.353 ± 0.025 eVRuscic W1RO
0.0626209.2 [CF3]+ (g) CF (g) → CF3 (g) [CF]+ (g) ΔrH°(0 K) = 0.06 ± 0.01 eVWalter 1969
0.0346170.1 CF3I (g) → [CF3]+ (g) I (g) ΔrH°(0 K) = 11.384 ± 0.005 (×3.748) eVAsher 1997
0.0296195.4 [CF2]+ (g) CF3 (g) → [CF3]+ (g) CF2 (g, singlet) ΔrH°(0 K) = -2.329 ± 0.045 eVRuscic CBS-n
0.0236247.3 CF2CF2 (g) → [CF3]+ (g) CF (g) ΔrH°(0 K) = 13.70 ± 0.02 eVWalter 1969
0.0166195.1 [CF2]+ (g) CF3 (g) → [CF3]+ (g) CF2 (g, singlet) ΔrH°(0 K) = -2.364 ± 0.060 eVRuscic G3X
0.0156169.3 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.07 ± 0.02 eVGarcia 2001
0.0136195.3 [CF2]+ (g) CF3 (g) → [CF3]+ (g) CF2 (g, singlet) ΔrH°(0 K) = -2.356 ± 0.065 eVRuscic CBS-n
0.0126195.2 [CF2]+ (g) CF3 (g) → [CF3]+ (g) CF2 (g, singlet) ΔrH°(0 K) = -2.291 ± 0.045 (×1.509) eVRuscic G4
0.0116159.10 CF3 (g) → [CF3]+ (g) ΔrH°(0 K) = 9.077 ± 0.040 eVRuscic W1RO
0.0116159.13 CF3 (g) → [CF3]+ (g) ΔrH°(0 K) = 9.10 ± 0.04 eVDixon 1999, note unc2
0.0096165.2 CF4 (g) → [CF3]+ (g) F (g) ΔrH°(0 K) = 14.71 ± 0.02 (×2.378) eVTang 2013
0.0076159.12 CF3 (g) → [CF3]+ (g) ΔrH°(0 K) = 9.04 ± 0.05 eVIrikura 1999
0.0076159.2 CF3 (g) → [CF3]+ (g) ΔrH°(0 K) = 9.102 ± 0.050 eVDossmann 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 21st 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1997229]
4   N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban
Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation
J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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   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]
8   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]).
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.