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].

Bromotrifluoromethane

Formula: CF3Br (g)

CAS RN: 75-63-8

ATcT ID: 75-63-8*0

SMILES: FC(F)(F)Br

SMILES: C(F)(F)(F)Br

InChI: InChI=1S/CBrF3/c2-1(3,4)5

InChIKey: RJCQBQGAPKAMLL-UHFFFAOYSA-N

Hills Formula: C1Br1F3

2D Image:

Aliases: CF3Br; Bromotrifluoromethane; Bromo(trifluoro)methane; Monobromotrifluoromethane; Trifluorobromomethane; Trifluoromonobromomethane; Trifluoromethyl bromide; Methane bromide trifluoride; Methane trifluoride bromide; Methane monobromide trifluoride; Methane trifluoride monobromide; Carbon bromide trifluoride; Carbon trifluoride bromide; Carbon monobromide trifluoride; Carbon trifluoride monobromide; Bromotrifluorocarbon; Monobromotrifluorocarbon; Trifluorobromocarbon; Trifluoromonobromocarbon; Perfluoromethyl bromide; Bromofluoroform; Fluorocarbon 1301; FC 13B1; CFC 13B1; R 13B1; Daiflon 13B1; Flugex 13B1; Freon 13B1; Halon 1301

Relative Molecular Mass: 148.9099 ± 0.0013

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-638.64	-650.76	± 0.39	kJ/mol

3D Image of CF3Br (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CF3Br (g)

The 20 contributors listed below account only for 53.2% of the provenance of Δ_fH° of CF3Br (g).
A total of 179 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
9.4	6575.9	CF3CF3 (g) → 2 C (g) + 6 F (g)	Δ_rH°(0 K) = 769.97 ± 0.45 kcal/mol	Karton 2017
6.9	6579.2	CF3CF3 (g) + Br2 (g) → 2 CF3Br (g)	Δ_rG°(670.8 K) = -1.58 ± 0.62 kJ/mol	Coomber 1967a, 3rd Law
3.3	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
3.3	6576.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
3.3	6512.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
3.0	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
2.9	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
2.1	6506.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
1.9	6587.1	CF3CF3 (g) → CF2CF2 (g) + 2 F (g)	Δ_rH°(0 K) = 195.99 ± 0.50 (×1.022) kcal/mol	Karton 2017
1.8	1108.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
1.8	6501.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
1.7	6580.9	CF2CF2 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.98 ± 0.50 kcal/mol	Karton 2017
1.7	6486.4	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.35 ± 1.0 kcal/mol	Ruscic G4
1.5	6344.1	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
1.4	6486.3	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.07 ± 1.1 kcal/mol	Ruscic G3X
1.4	2153.1	3 CF3CF3 (g) + 2 NF3 (g) → 6 CF4 (g) + N2 (g)	Δ_rH°(298.15 K) = -311.7 ± 3.0 kcal/mol	Sinke 1966
1.3	6536.9	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.56 ± 1.6 kJ/mol	Csontos 2010
1.3	6501.12	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 1408.3 ± 2.0 kJ/mol	Ganyecz 2018, est unc
1.1	6542.1	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.128 ± 0.006 eV	Jacovella 2023
1.1	6345.1	CHF3 (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(750 K) = -4.2 ± 0.6 kcal/mol	Corbett 1962

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF3Br (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
82.5	Iodotrifluoromethane	CF3I (g)	-583.20	-589.11	± 0.45	kJ/mol	195.91038 ± 0.00080	2314-97-8*0
81.3	Trifluoromethylium	[CF3]+ (g)	409.80	406.59	± 0.40	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
74.4	Hexafluoroethane	CF3CF3 (g)	-1334.08	-1342.38	± 0.80	kJ/mol	138.0118 ± 0.0016	76-16-4*0
62.9	Tetrafluoroethylene	CF2CF2 (g)	-670.68	-674.08	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
57.1	Trifluoromethyl	CF3 (g)	-465.15	-467.95	± 0.42	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
33.6	1,1-Difluoroethane	CH3CHF2 (g)	-489.02	-502.74	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
28.7	Chlorotrifluoromethane	CF3Cl (g)	-704.27	-709.38	± 0.56	kJ/mol	104.4586 ± 0.0012	75-72-9*0
25.8	Fluoroform	CHF3 (g)	-689.30	-696.25	± 0.40	kJ/mol	70.01385 ± 0.00080	75-46-7*0
24.4	Fluoroform	CHF3 (l)		-704.71	± 0.42	kJ/mol	70.01385 ± 0.00080	75-46-7*590
20.1	Tetrafluoromethane	CF4 (g)	-927.65	-933.62	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0

Most Influential reactions involving CF3Br (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
0.924	6351.1	CF3Br (g) + I2 (g) → CF3I (g) + IBr (g)	Δ_rH°(298.15 K) = 9.55 ± 0.06 kcal/mol	Lord 1967, as quoted by Cox 1970
0.789	6579.2	CF3CF3 (g) + Br2 (g) → 2 CF3Br (g)	Δ_rG°(670.8 K) = -1.58 ± 0.62 kJ/mol	Coomber 1967a, 3rd Law
0.656	6512.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
0.222	6490.4	CF3Br (g) + CBr4 (g) → CF2Br2 (g) + CBr3F (g)	Δ_rH°(0 K) = 9.07 ± 1.0 kcal/mol	Ruscic G4
0.211	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
0.183	6490.3	CF3Br (g) + CBr4 (g) → CF2Br2 (g) + CBr3F (g)	Δ_rH°(0 K) = 8.10 ± 1.1 kcal/mol	Ruscic G3X
0.140	6512.2	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.095 ± 0.005 (×1.297) eV	Asher 1997
0.134	6487.4	CF4 (g) + CBr3F (g) → CF2Br2 (g) + CF3Br (g)	Δ_rH°(0 K) = 7.47 ± 1.0 kcal/mol	Ruscic G4
0.110	6487.3	CF4 (g) + CBr3F (g) → CF2Br2 (g) + CF3Br (g)	Δ_rH°(0 K) = 6.81 ± 1.1 kcal/mol	Ruscic G3X
0.109	6486.4	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.35 ± 1.0 kcal/mol	Ruscic G4
0.109	6344.1	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
0.092	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
0.090	6486.3	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.07 ± 1.1 kcal/mol	Ruscic G3X
0.086	6489.3	CF4 (g) + CBr4 (g) → CF3Br (g) + CBr3F (g)	Δ_rH°(0 K) = 11.18 ± 1.1 kcal/mol	Ruscic G3X
0.057	6489.4	CF4 (g) + CBr4 (g) → CF3Br (g) + CBr3F (g)	Δ_rH°(0 K) = 12.42 ± 1.0 (×1.354) kcal/mol	Ruscic G4
0.055	6521.3	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.3 (×1.242) kcal/mol	Ruscic 1998, Hranisavljevic 1998, Asher 1997
0.054	6521.2	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.2 (×1.874) kcal/mol	Ruscic 1998, Skorobogatov 1996, Dymov 1991
0.036	6345.1	CHF3 (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(750 K) = -4.2 ± 0.6 kcal/mol	Corbett 1962
0.021	6520.1	CF3Br (g) + Br (g) → CF3 (g) + Br2 (g)	Δ_rH°(298.15 K) = 24.9 ± 0.6 kcal/mol	Ruscic 1998, Amphlett 1966
0.014	6512.3	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.07 ± 0.02 eV	Garcia 2001

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.