Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Iodotrifluoromethane	CF3I (g)		-583.99	-589.87	± 0.54	kJ/mol	195.91038 ± 0.00080	2314-97-8*0

Top contributors to the provenance of Δ_fH° of CF3I (g)

The 20 contributors listed below account only for 52.9% of the provenance of Δ_fH° of CF3I (g).
A total of 169 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
13.9	3466.1	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
7.3	3464.1	CF3H (g) + I2 (g) → CF3I (g) + HI (g)	Δ_rH°(298.15 K) = 17.10 ± 0.34 (×1.067) kcal/mol	Goy 1967, as quoted by Cox 1970
3.6	3635.2	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.2 kcal/mol	Ruscic 1998, Skorobogatov 1996, Dymov 1991
2.9	3620.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
2.3	3636.2	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(298.15 K) = 54.4 ± 0.4 kcal/mol	Skorobogatov 1991
2.3	3615.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
2.2	3459.1	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	3626.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
1.7	3600.1	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.06 ± 1.2 kcal/mol	Ruscic G3B3
1.7	3600.2	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 2.99 ± 1.2 kcal/mol	Ruscic G3
1.6	3650.9	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.56 ± 1.6 kJ/mol	Csontos 2010
1.6	3635.3	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.3 kcal/mol	Ruscic 1998, Hranisavljevic 1998, Asher 1997
1.5	3461.1	CF3H (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(750 K) = -4.2 ± 0.6 kcal/mol	Corbett 1962
1.3	3621.9	CF4 (g) → CF3 (g) + F (g)	Δ_rH°(0 K) = 540.42 ± 2.0 kJ/mol	Csontos 2010
1.2	3697.1	C2F4 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
1.1	3653.1	CF (g) → [CF]+ (g)	Δ_rH°(0 K) = 9.11 ± 0.01 eV	Dyke 1984a
1.1	3686.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
1.0	3461.3	CF3H (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(298.15 K) = -4.59 ± 0.25 (×2.954) kcal/mol	Coomber 1967, as quoted by Cox 1970
1.0	3460.1	CF3Cl (g) + Br2 (g) → CF3Br (g) + BrCl (g)	Δ_rH°(298.15 K) = 10.49 ± 0.40 (×1.114) kcal/mol	Coomber 1967b, as quoted by Cox 1970
1.0	3690.12	C2F4 (g) → 2 C (g) + 4 F (g)	Δ_rH°(0 K) = 573.80 ± 0.79 kcal/mol	Feller 2011

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF3I (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
88.4	Bromotrifluoromethane	CF3Br (g)	-639.45	-651.57	± 0.50	kJ/mol	148.9099 ± 0.0013	75-63-8*0
79.0	Trifluoromethylium	[CF3]+ (g)	409.00	405.93	± 0.51	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
65.7	Tetrafluoroethylene	C2F4 (g)	-671.52	-674.93	± 0.57	kJ/mol	100.0150 ± 0.0016	116-14-3*0
58.0	Trifluoromethyl	CF3 (g)	-465.15	-467.94	± 0.49	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
34.9	Chlorotrifluoromethane	CF3Cl (g)	-704.97	-710.08	± 0.72	kJ/mol	104.4586 ± 0.0012	75-72-9*0
28.8	Fluoroform	CF3H (g)	-688.92	-695.87	± 0.43	kJ/mol	70.01385 ± 0.00080	75-46-7*0
27.4	Fluoroform	CF3H (l)		-704.33	± 0.46	kJ/mol	70.01385 ± 0.00080	75-46-7*590
23.3	Fluoromethyliumylidene	[CF]+ (g)	1122.61	1125.83	± 0.48	kJ/mol	31.00855 ± 0.00080	33412-11-2*0
23.1	Hexafluoroethane	CF3CF3 (g)	-1334.5	-1342.8	± 1.5	kJ/mol	138.0118 ± 0.0016	76-16-4*0
22.7	Tetrafluoromethane	CF4 (g)	-927.41	-933.39	± 0.25	kJ/mol	88.00431 ± 0.00080	75-73-0*0

Most Influential reactions involving CF3I (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
0.930	3466.1	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
0.147	3464.1	CF3H (g) + I2 (g) → CF3I (g) + HI (g)	Δ_rH°(298.15 K) = 17.10 ± 0.34 (×1.067) kcal/mol	Goy 1967, as quoted by Cox 1970
0.078	3636.2	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(298.15 K) = 54.4 ± 0.4 kcal/mol	Skorobogatov 1991
0.061	3465.1	CF3Cl (g) + I2 (g) → CF3I (g) + ICl (g)	Δ_rH°(298.15 K) = 17.27 ± 0.26 (×2.709) kcal/mol	Lord 1967, as quoted by Cox 1970
0.036	3627.1	CF3I (g) → [CF3]+ (g) + I (g)	Δ_rH°(0 K) = 11.384 ± 0.005 (×3.668) eV	Asher 1997
0.033	930.2	CF3I (g) + OH (g) → HOI (g) + CF3 (g)	Δ_rH°(350 K) = 11.3 ± 5.5 (×2.044) kJ/mol	Berry 1998
0.012	3636.4	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(0 K) = 55.0 ± 1.0 kcal/mol	Ruscic 1998, Kumaran 1995
0.007	3636.3	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(0 K) = 52.7 ± 1.0 (×1.325) kcal/mol	Zaslonko 1990
0.003	3636.5	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(0 K) = 54.2 ± 2.0 kcal/mol	Skorobogatov 2011
0.003	3631.1	CF3I (g) + I (g) → CF3 (g) + I2 (g)	Δ_rH°(298.15 K) = 17.1 ± 2.0 kcal/mol	Syverud 1969, Goy 1967, Laurence 1967, Boyd 1963
0.002	3633.1	CF3I (g) + Br (g) → CF3 (g) + IBr (g)	Δ_rH°(298.15 K) = 9.8 ± 1.1 (×2.181) kcal/mol	Ruscic 1998, Okafo 1975, Okafo 1975a

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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4		B. Ruscic, Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry. J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5		S. J. Klippenstein, L. B. Harding, and B. Ruscic, Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6		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]

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.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

Top contributors to the provenance of ΔfH° of CF3I (g)

Top 10 species with enthalpies of formation correlated to the ΔfH° of CF3I (g)

Most Influential reactions involving CF3I (g)

Top contributors to the provenance of Δ_fH° of CF3I (g)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CF3I (g)