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].
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Trifluoromethyl |
Formula: CF3 (g) |
CAS RN: 2264-21-3 |
ATcT ID: 2264-21-3*0 |
SMILES: F[C](F)F |
SMILES: [C](F)(F)F |
InChI: InChI=1S/CF3/c2-1(3)4 |
InChIKey: WZKSXHQDXQKIQJ-UHFFFAOYSA-N |
Hills Formula: C1F3 |
2D Image: |
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Aliases: CF3; Trifluoromethyl; Perfluoromethyl; Carbon trifluoride; Methyl trifluoride; Methyl perfluoride; F3C |
Relative Molecular Mass: 69.00591 ± 0.00080 |
ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units |
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-465.15 | -467.95 | ± 0.42 | kJ/mol |
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3D Image of CF3 (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of CF3 (g)The 20 contributors listed below account only for 57.0% of the provenance of ΔfH° of CF3 (g). A total of 146 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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 6.5 | 6506.1 | CF3 (g) → C (g) + 3/2 F2 (g)  | ΔrH°(0 K) = 1176.44 ± 1.6 kJ/mol | Csontos 2010 | 5.8 | 6501.11 | CF3 (g) → C (g) + 3 F (g)  | ΔrH°(0 K) = 336.75 ± 0.4 kcal/mol | Feller 2008 | 5.7 | 6542.1 | CF (g) → [CF]+ (g)  | ΔrH°(0 K) = 9.128 ± 0.006 eV | Jacovella 2023 | 4.7 | 6536.9 | CF3 (g) → CF2 (g) + F (g)  | ΔrH°(0 K) = 348.56 ± 1.6 kJ/mol | Csontos 2010 | 4.1 | 6501.12 | CF3 (g) → C (g) + 3 F (g)  | ΔrH°(0 K) = 1408.3 ± 2.0 kJ/mol | Ganyecz 2018, est unc | 4.0 | 6575.9 | CF3CF3 (g) → 2 C (g) + 6 F (g)  | ΔrH°(0 K) = 769.97 ± 0.45 kcal/mol | Karton 2017 | 3.7 | 6536.10 | CF3 (g) → CF2 (g) + F (g)  | ΔrH°(0 K) = 348.5 ± 1.8 kJ/mol | Ganyecz 2018, est unc | 3.4 | 6507.10 | CF4 (g) → CF3 (g) + F (g)  | ΔrH°(0 K) = 540.42 ± 2.0 kJ/mol | Csontos 2010 | 2.8 | 6507.11 | CF4 (g) → CF3 (g) + F (g)  | ΔrH°(0 K) = 540.3 ± 2.2 kJ/mol | Ganyecz 2018, est unc | 2.3 | 6515.1 | CHF3 (g) + Br (g) → CF3 (g) + HBr (g)  | ΔrH°(298.15 K) = 18.89 ± 0.5 kcal/mol | Syverud 1969, Arthur 1969, Amphlett 1968 | 1.6 | 6523.1 | CHF3 (g) + H (g) → CF3 (g) + H2 (g)  | ΔrH°(298.15 K) = 2.09 ± 0.6 kcal/mol | Ruscic 1998, Hranisavljevic 1998a | 1.5 | 6521.3 | CF3Br (g) → CF3 (g) + Br (g)  | ΔrH°(298.15 K) = 70.8 ± 0.3 (×1.242) kcal/mol | Ruscic 1998, Hranisavljevic 1998, Asher 1997 | 1.5 | 6521.2 | CF3Br (g) → CF3 (g) + Br (g)  | ΔrH°(298.15 K) = 70.8 ± 0.2 (×1.874) kcal/mol | Ruscic 1998, Skorobogatov 1996, Dymov 1991 | 1.4 | 6576.1 | CF3CF3 (g) → 2 C (g) + 3 F2 (g)  | ΔrH°(0 K) = 2754.640 ± 3.2 kJ/mol | Nagy 2014 | 1.3 | 6522.2 | CF3I (g) → CF3 (g) + I (g)  | ΔrH°(298.15 K) = 54.4 ± 0.4 kcal/mol | Skorobogatov 1991 | 1.3 | 6578.5 | CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g)  | ΔrH°(0 K) = 8.84 ± 0.9 kcal/mol | Ruscic W1RO | 1.2 | 6514.1 | CHF3 (g) + Cl (g) → CF3 (g) + HCl (g)  | ΔrH°(298.15 K) = 2.93 ± 0.7 kcal/mol | Syverud 1969, Coomber 1966, Arthur 1969, Amphlett 1966 | 1.1 | 6552.1 | [CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)  | ΔrH°(0 K) = 0.055 ± 0.003 eV | Asher 1997 | 1.1 | 6580.9 | CF2CF2 (g) → 2 C (g) + 4 F (g)  | ΔrH°(0 K) = 573.98 ± 0.50 kcal/mol | Karton 2017 | 1.0 | 6542.2 | CF (g) → [CF]+ (g)  | ΔrH°(0 K) = 9.11 ± 0.01 (×1.384) eV | Dyke 1984a |
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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.
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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.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.665 | 6552.1 | [CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)  | ΔrH°(0 K) = 0.055 ± 0.003 eV | Asher 1997 | 0.422 | 6592.1 | CF2CF2 (g) → CF3 (g) + [CF]+ (g)  | ΔrH°(0 K) = 13.777 ± 0.005 eV | Asher 1997 | 0.192 | 6503.10 | [CF3]- (g) → CF3 (g)  | ΔrH°(0 K) = 1.77 ± 0.04 eV | Dixon 1999, note unc2 | 0.123 | 6503.1 | [CF3]- (g) → CF3 (g)  | ΔrH°(0 K) = 1.82 ± 0.05 eV | Deyerl 2001 | 0.123 | 6503.9 | [CF3]- (g) → CF3 (g)  | ΔrH°(0 K) = 1.755 ± 0.050 eV | Ruscic W1RO | 0.115 | 1409.2 | CF3I (g) + OH (g) → HOI (g) + CF3 (g)  | ΔrH°(320 K) = 22.6 ± 8.1 kJ/mol | Gilles 2000, Marshall 2008 | 0.093 | 6536.9 | CF3 (g) → CF2 (g) + F (g)  | ΔrH°(0 K) = 348.56 ± 1.6 kJ/mol | Csontos 2010 | 0.091 | 6538.5 | [CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)  | ΔrH°(0 K) = -2.353 ± 0.025 eV | Ruscic W1RO | 0.082 | 6503.5 | [CF3]- (g) → CF3 (g)  | ΔrH°(0 K) = 1.765 ± 0.061 eV | Ruscic G4 | 0.074 | 6536.10 | CF3 (g) → CF2 (g) + F (g)  | ΔrH°(0 K) = 348.5 ± 1.8 kJ/mol | Ganyecz 2018, est unc | 0.066 | 6506.1 | CF3 (g) → C (g) + 3/2 F2 (g)  | ΔrH°(0 K) = 1176.44 ± 1.6 kJ/mol | Csontos 2010 | 0.064 | 6522.2 | CF3I (g) → CF3 (g) + I (g)  | ΔrH°(298.15 K) = 54.4 ± 0.4 kcal/mol | Skorobogatov 1991 | 0.063 | 6503.11 | [CF3]- (g) → CF3 (g)  | ΔrH°(0 K) = 1.83 ± 0.07 eV | Ricca 1999, est unc | 0.060 | 6501.11 | CF3 (g) → C (g) + 3 F (g)  | ΔrH°(0 K) = 336.75 ± 0.4 kcal/mol | Feller 2008 | 0.059 | 6552.2 | [CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g)  | ΔrH°(0 K) = 0.06 ± 0.01 eV | Walter 1969 | 0.059 | 6515.1 | CHF3 (g) + Br (g) → CF3 (g) + HBr (g)  | ΔrH°(298.15 K) = 18.89 ± 0.5 kcal/mol | Syverud 1969, Arthur 1969, Amphlett 1968 | 0.055 | 6521.3 | CF3Br (g) → CF3 (g) + Br (g)  | ΔrH°(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)  | ΔrH°(298.15 K) = 70.8 ± 0.2 (×1.874) kcal/mol | Ruscic 1998, Skorobogatov 1996, Dymov 1991 | 0.047 | 6578.5 | CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g)  | ΔrH°(0 K) = 8.84 ± 0.9 kcal/mol | Ruscic W1RO | 0.047 | 6507.10 | CF4 (g) → CF3 (g) + F (g)  | ΔrH°(0 K) = 540.42 ± 2.0 kJ/mol | Csontos 2010 |
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References
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1
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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]
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2
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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]
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3
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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
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T. L. Nguyen et al, ongoing studies (2024)
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5
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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]
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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