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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Iodotrifluoromethane	CF3I (g)		-583.71	-589.59	± 0.51	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 54.5% of the provenance of Δ_fH° of CF3I (g).
A total of 177 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
16.1	4394.1	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	4392.1	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
5.1	4617.1	CF3CF3 (g) → 2 C (g) + 3 F2 (g)	Δ_rH°(0 K) = 2754.640 ± 3.2 kJ/mol	Nagy 2014
3.2	4548.1	CF3 (g) → C (g) + 3/2 F2 (g)	Δ_rH°(0 K) = 1176.44 ± 1.6 kJ/mol	Csontos 2010
2.4	4543.11	CF3 (g) → C (g) + 3 F (g)	Δ_rH°(0 K) = 336.75 ± 0.4 kcal/mol	Feller 2008
1.8	4578.9	CF3 (g) → CF2 (g) + F (g)	Δ_rH°(0 K) = 348.56 ± 1.6 kJ/mol	Csontos 2010
1.8	4387.1	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
1.6	4564.2	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(298.15 K) = 54.4 ± 0.4 kcal/mol	Skorobogatov 1991
1.6	4620.2	CF3CF3 (g) + Br2 (g) → 2 CF3Br (g)	Δ_rG°(670.8 K) = -1.58 ± 0.62 kJ/mol	Coomber 1967a, 3rd Law
1.4	4549.9	CF4 (g) → CF3 (g) + F (g)	Δ_rH°(0 K) = 540.42 ± 2.0 kJ/mol	Csontos 2010
1.4	4554.1	CF3Br (g) → [CF3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.087 ± 0.003 eV	Bodi 2011
1.4	4528.1	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 3.06 ± 1.2 kcal/mol	Ruscic G3B3
1.4	4528.2	CF4 (g) + CF2Br2 (g) → 2 CF3Br (g)	Δ_rH°(0 K) = 2.99 ± 1.2 kcal/mol	Ruscic G3
1.3	4563.2	CF3Br (g) → CF3 (g) + Br (g)	Δ_rH°(298.15 K) = 70.8 ± 0.2 (×1.189) kcal/mol	Ruscic 1998, Skorobogatov 1996, Dymov 1991
1.2	4389.1	CHF3 (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(750 K) = -4.2 ± 0.6 kcal/mol	Corbett 1962
1.0	4388.1	CF3Cl (g) + Br2 (g) → CF3Br (g) + BrCl (g)	Δ_rH°(298.15 K) = 10.49 ± 0.40 kcal/mol	Coomber 1967b, as quoted by Cox 1970
1.0	4616.4	CF3CF3 (g) → 2 C (g) + 6 F (g)	Δ_rH°(0 K) = 770.22 ± 1.60 kcal/mol	Ruscic G4, Rayne 2010
1.0	4628.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
0.9	4389.3	CHF3 (g) + Br2 (g) → CF3Br (g) + HBr (g)	Δ_rH°(298.15 K) = -4.59 ± 0.25 (×2.828) kcal/mol	Coomber 1967, as quoted by Cox 1970
0.8	4621.12	CF2CF2 (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
87.0	Bromotrifluoromethane	CF3Br (g)	-639.16	-651.28	± 0.47	kJ/mol	148.9099 ± 0.0013	75-63-8*0
76.8	Trifluoromethylium	[CF3]+ (g)	409.29	406.08	± 0.48	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
72.4	Hexafluoroethane	CF3CF3 (g)	-1334.9	-1343.2	± 1.1	kJ/mol	138.0118 ± 0.0016	76-16-4*0
62.9	Tetrafluoroethylene	CF2CF2 (g)	-671.21	-674.61	± 0.55	kJ/mol	100.0150 ± 0.0016	116-14-3*0
59.5	Trifluoromethyl	CF3 (g)	-465.08	-467.88	± 0.49	kJ/mol	69.00591 ± 0.00080	2264-21-3*0
39.2	1,1-Difluoroethane	CHF2CH3 (g)	-489.17	-502.89	± 0.56	kJ/mol	66.0500 ± 0.0016	75-37-6*0
32.8	Chlorotrifluoromethane	CF3Cl (g)	-704.86	-709.97	± 0.71	kJ/mol	104.4586 ± 0.0012	75-72-9*0
28.2	Fluoroform	CHF3 (g)	-688.93	-695.88	± 0.43	kJ/mol	70.01385 ± 0.00080	75-46-7*0
26.8	Fluoroform	CHF3 (l)		-704.34	± 0.45	kJ/mol	70.01385 ± 0.00080	75-46-7*590
22.6	1,2-Difluoroethane	CH2FCH2F (g)	-434.53	-447.95	± 0.82	kJ/mol	66.0500 ± 0.0016	624-72-6*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
0.927	4394.1	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
0.157	4392.1	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
0.145	1149.2	CF3I (g) + OH (g) → HOI (g) + CF3 (g)	Δ_rH°(320 K) = 22.6 ± 8.1 kJ/mol	Gilles 2000, Marshall 2008
0.071	4564.2	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(298.15 K) = 54.4 ± 0.4 kcal/mol	Skorobogatov 1991
0.053	4393.1	CF3Cl (g) + I2 (g) → CF3I (g) + ICl (g)	Δ_rH°(298.15 K) = 17.27 ± 0.26 (×2.89) kcal/mol	Lord 1967, as quoted by Cox 1970
0.036	4555.1	CF3I (g) → [CF3]+ (g) + I (g)	Δ_rH°(0 K) = 11.384 ± 0.005 (×3.668) eV	Asher 1997
0.010	4564.4	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(0 K) = 55.0 ± 1.0 (×1.044) kcal/mol	Ruscic 1998, Kumaran 1995
0.007	4564.3	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(0 K) = 52.7 ± 1.0 (×1.269) kcal/mol	Zaslonko 1990
0.002	4564.5	CF3I (g) → CF3 (g) + I (g)	Δ_rH°(0 K) = 54.2 ± 2.0 kcal/mol	Skorobogatov 2011
0.002	4559.1	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	4561.1	CF3I (g) + Br (g) → CF3 (g) + IBr (g)	Δ_rH°(298.15 K) = 9.8 ± 1.1 (×2.134) kcal/mol	Ruscic 1998, Okafo 1975, Okafo 1975a

References (for your convenience, also available in RIS and BibTex format)

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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4		L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton, Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules. J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5		J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison, Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate. J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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 1.122e 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)