Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Iodotrifluoromethane

Formula: CF3I (g)
CAS RN: 2314-97-8
ATcT ID: 2314-97-8*0
SMILES: C(F)(F)(F)I
InChI: InChI=1S/CF3I/c2-1(3,4)5
InChIKey: VPAYJEUHKVESSD-UHFFFAOYSA-N
Hills Formula: C1F3I1

2D Image:

C(F)(F)(F)I
Aliases: CF3I; Iodotrifluoromethane; Trifluoro(iodo)methane; Trifluoroiodomethane; Monoiodotrifluoromethane; Trifluoromonoiodomethane; Trifluoromethyl iodide; Methane iodide trifluoride; Methane trifluoride iodide; Methane monoiodide trifluoride; Methane trifluoride monoiodide; Carbon iodide trifluoride; Carbon trifluoride iodide; Carbon monoiodide trifluoride; Carbon trifluoride monoiodide; Iodotrifluorocarbon; Monoiodotrifluorocarbon; Trifluoroiodocarbon; Trifluoromonoiodocarbon; Perfluoromethyl iodide; Iodofluoroform; Freon 13I1; FC 13I1; R 13I1
Relative Molecular Mass: 195.91038 ± 0.00080

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-583.20-589.11± 0.45kJ/mol

3D Image of CF3I (g)

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

The 20 contributors listed below account only for 63.3% of the provenance of ΔfH° of CF3I (g).
A total of 141 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
22.66313.1 CF3Br (g) I2 (g) → CF3I (g) IBr (g) ΔrH°(298.15 K) = 9.55 ± 0.06 kcal/molLord 1967, as quoted by Cox 1970
6.76537.9 CF3CF3 (g) → 2 C (g) + 6 F (g) ΔrH°(0 K) = 769.97 ± 0.45 kcal/molKarton 2017
5.86311.1 CHF3 (g) I2 (g) → CF3I (g) HI (g) ΔrH°(298.15 K) = 17.10 ± 0.34 kcal/molGoy 1967, as quoted by Cox 1970
4.76541.2 CF3CF3 (g) Br2 (g) → 2 CF3Br (g) ΔrG°(670.8 K) = -1.58 ± 0.62 kJ/molCoomber 1967a, 3rd Law
2.46538.1 CF3CF3 (g) → 2 C (g) + 3 F2 (g) ΔrH°(0 K) = 2754.640 ± 3.2 kJ/molNagy 2014
2.06305.1 CF3Br (g) Cl2 (g) → CF3Cl (g) BrCl (g) ΔrH°(298.15 K) = -10.69 ± 0.30 kcal/molCoomber 1967b, as quoted by Cox 1970
1.96307.3 CHF3 (g) Br2 (g) → CF3Br (g) HBr (g) ΔrH°(298.15 K) = -4.59 ± 0.25 (×1.509) kcal/molCoomber 1967, as quoted by Cox 1970
1.96484.2 CF3I (g) → CF3 (g) I (g) ΔrH°(298.15 K) = 54.4 ± 0.4 kcal/molSkorobogatov 1991
1.96474.1 CF3Br (g) → [CF3]+ (g) Br (g) ΔrH°(0 K) = 12.087 ± 0.003 eVBodi 2011
1.66468.1 CF3 (g) → C (g) + 3/2 F2 (g) ΔrH°(0 K) = 1176.44 ± 1.6 kJ/molCsontos 2010
1.46463.11 CF3 (g) → C (g) + 3 F (g) ΔrH°(0 K) = 336.75 ± 0.4 kcal/molFeller 2008
1.36549.1 CF3CF3 (g) → CF2CF2 (g) + 2 F (g) ΔrH°(0 K) = 195.99 ± 0.50 (×1.022) kcal/molKarton 2017
1.26542.9 CF2CF2 (g) → 2 C (g) + 4 F (g) ΔrH°(0 K) = 573.98 ± 0.50 kcal/molKarton 2017
1.26448.4 CF4 (g) CF2Br2 (g) → 2 CF3Br (g) ΔrH°(0 K) = 3.35 ± 1.0 kcal/molRuscic G4
1.06306.1 CF3Cl (g) Br2 (g) → CF3Br (g) BrCl (g) ΔrH°(298.15 K) = 10.49 ± 0.40 (×1.044) kcal/molCoomber 1967b, as quoted by Cox 1970
1.06498.9 CF3 (g) → CF2 (g) F (g) ΔrH°(0 K) = 348.56 ± 1.6 kJ/molCsontos 2010
1.06463.12 CF3 (g) → C (g) + 3 F (g) ΔrH°(0 K) = 1408.3 ± 2.0 kJ/molGanyecz 2018, est unc
1.06448.3 CF4 (g) CF2Br2 (g) → 2 CF3Br (g) ΔrH°(0 K) = 3.07 ± 1.1 kcal/molRuscic G3X
1.02153.1 CF3CF3 (g) + 2 NF3 (g) → 6 CF4 (g) N2 (g) ΔrH°(298.15 K) = -311.7 ± 3.0 kcal/molSinke 1966
0.96312.1 CF3Cl (g) I2 (g) → CF3I (g) ICl (g) ΔrH°(298.15 K) = 17.27 ± 0.26 (×2.768) kcal/molLord 1967, as quoted by Cox 1970

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
82.5 BromotrifluoromethaneCF3Br (g)FC(F)(F)Br-638.64-650.76± 0.39kJ/mol148.9099 ±
0.0013
75-63-8*0
69.5 Trifluoromethylium[CF3]+ (g)F[C+](F)F409.80406.59± 0.40kJ/mol69.00536 ±
0.00080
18851-76-8*0
62.9 HexafluoroethaneCF3CF3 (g)C(F)(F)(F)C(F)(F)F-1334.08-1342.38± 0.80kJ/mol138.0118 ±
0.0016
76-16-4*0
53.9 TetrafluoroethyleneCF2CF2 (g)C(F)(F)=C(F)(F)-670.68-674.08± 0.47kJ/mol100.0150 ±
0.0016
116-14-3*0
50.3 TrifluoromethylCF3 (g)F[C](F)F-465.15-467.95± 0.42kJ/mol69.00591 ±
0.00080
2264-21-3*0
28.4 1,1-DifluoroethaneCH3CHF2 (g)CC(F)F-489.02-502.74± 0.53kJ/mol66.0500 ±
0.0016
75-37-6*0
25.2 ChlorotrifluoromethaneCF3Cl (g)FC(F)(F)Cl-704.27-709.38± 0.56kJ/mol104.4586 ±
0.0012
75-72-9*0
24.5 FluoroformCHF3 (g)C(F)(F)F-689.29-696.24± 0.40kJ/mol70.01385 ±
0.00080
75-46-7*0
23.1 FluoroformCHF3 (l)C(F)(F)F-704.71± 0.42kJ/mol70.01385 ±
0.00080
75-46-7*590
17.8 TetrafluoromethaneCF4 (g)C(F)(F)(F)F-927.65-933.61± 0.23kJ/mol88.00431 ±
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
0.9246313.1 CF3Br (g) I2 (g) → CF3I (g) IBr (g) ΔrH°(298.15 K) = 9.55 ± 0.06 kcal/molLord 1967, as quoted by Cox 1970
0.7356314.2 CF3I (g) → [CF3I]+ (g) ΔrH°(0 K) = 10.32 ± 0.03 eVBerman 1981
0.2646314.3 CF3I (g) → [CF3I]+ (g) ΔrH°(0 K) = 10.33 ± 0.05 eVCvitas 1978
0.1306311.1 CHF3 (g) I2 (g) → CF3I (g) HI (g) ΔrH°(298.15 K) = 17.10 ± 0.34 kcal/molGoy 1967, as quoted by Cox 1970
0.1151409.2 CF3I (g) OH (g) → HOI (g) CF3 (g) ΔrH°(320 K) = 22.6 ± 8.1 kJ/molGilles 2000, Marshall 2008
0.0646484.2 CF3I (g) → CF3 (g) I (g) ΔrH°(298.15 K) = 54.4 ± 0.4 kcal/molSkorobogatov 1991
0.0426312.1 CF3Cl (g) I2 (g) → CF3I (g) ICl (g) ΔrH°(298.15 K) = 17.27 ± 0.26 (×2.768) kcal/molLord 1967, as quoted by Cox 1970
0.0336475.1 CF3I (g) → [CF3]+ (g) I (g) ΔrH°(0 K) = 11.384 ± 0.005 (×3.748) eVAsher 1997
0.0086484.3 CF3I (g) → CF3 (g) I (g) ΔrH°(0 K) = 52.7 ± 1.0 (×1.139) kcal/molZaslonko 1990
0.0076484.4 CF3I (g) → CF3 (g) I (g) ΔrH°(0 K) = 55.0 ± 1.0 (×1.189) kcal/molRuscic 1998, Kumaran 1995
0.0046475.2 CF3I (g) → [CF3]+ (g) I (g) ΔrH°(0 K) = 11.36 ± 0.05 eVBerman 1981
0.0026484.5 CF3I (g) → CF3 (g) I (g) ΔrH°(0 K) = 54.2 ± 2.0 kcal/molSkorobogatov 2011
0.0026479.1 CF3I (g) I (g) → CF3 (g) I2 (g) ΔrH°(298.15 K) = 17.1 ± 2.0 kcal/molSyverud 1969, Goy 1967, Laurence 1967, Boyd 1963
0.0026481.1 CF3I (g) Br (g) → CF3 (g) IBr (g) ΔrH°(298.15 K) = 9.8 ± 1.1 (×2) kcal/molRuscic 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 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument,
Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide
J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.