Selected ATcT [1, 2] enthalpy of formation based on version 1.122g of the Thermochemical Network [3]
This version of ATcT results was generated from an expansion of version 1.122e [4] to include results centered on the determination of the appearance energy of CH3+ from CH4. [5].| Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass |
ATcT ID |
|---|---|---|---|---|---|---|---|---|
| Fluoromethyliumylidene | [CF]+ (g) | ![[C+]F](../images/522.png) | 1122.85 | 1126.06 | ± 0.46 | kJ/mol | 31.00855 ± 0.00080 | 33412-11-2*0 |
Representative Geometry of [CF]+ (g)
Top contributors to the provenance of ΔfH° of [CF]+ (g)
The 20 contributors listed below account only for 67.3% of the provenance of ΔfH° of [CF]+ (g).A total of 96 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 |
|---|---|---|---|---|
| 19.2 | 4610.1 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.11 ± 0.01 eV | Dyke 1984a |
| 9.7 | 4620.1 | [CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 0.055 ± 0.003 eV | Asher 1997 |
| 7.1 | 4589.2 | CF3Br (g) → CF3 (g) + Br (g) | ΔrH°(298.15 K) = 70.8 ± 0.2 (×1.164) kcal/mol | Ruscic 1998, Skorobogatov 1996, Dymov 1991 |
| 6.1 | 4580.1 | CF3Br (g) → [CF3]+ (g) + Br (g) | ΔrH°(0 K) = 12.087 ± 0.003 eV | Bodi 2011 |
| 4.3 | 4589.3 | CF3Br (g) → CF3 (g) + Br (g) | ΔrH°(298.15 K) = 70.8 ± 0.3 kcal/mol | Ruscic 1998, Hranisavljevic 1998, Asher 1997 |
| 2.2 | 4658.1 | CF2CF2 (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 13.777 ± 0.005 eV | Asher 1997 |
| 2.2 | 4590.2 | CF3I (g) → CF3 (g) + I (g) | ΔrH°(298.15 K) = 54.4 ± 0.4 kcal/mol | Skorobogatov 1991 |
| 1.6 | 4607.5 | [CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet) | ΔrH°(0 K) = -2.312 ± 0.025 eV | Ruscic W1RO |
| 1.5 | 4604.9 | CF3 (g) → CF2 (g) + F (g) | ΔrH°(0 K) = 348.56 ± 1.6 kJ/mol | Csontos 2010 |
| 1.4 | 4645.5 | CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g) | ΔrH°(0 K) = 8.84 ± 0.9 kcal/mol | Ruscic W1RO |
| 1.3 | 4580.2 | CF3Br (g) → [CF3]+ (g) + Br (g) | ΔrH°(0 K) = 12.095 ± 0.005 (×1.297) eV | Asher 1997 |
| 1.3 | 4597.2 | CF2 (g) → [CF2]+ (g) | ΔrH°(0 K) = 11.42 ± 0.01 eV | Dyke 1974 |
| 1.2 | 4574.1 | CF3 (g) → C (g) + 3/2 F2 (g) | ΔrH°(0 K) = 1176.44 ± 1.6 kJ/mol | Csontos 2010 |
| 1.2 | 4569.11 | CF3 (g) → C (g) + 3 F (g) | ΔrH°(0 K) = 336.75 ± 0.4 kcal/mol | Feller 2008 |
| 1.2 | 4610.11 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.118 ± 0.040 eV | Ruscic W1RO |
| 1.1 | 4645.4 | CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g) | ΔrH°(0 K) = 8.50 ± 1.0 kcal/mol | Ruscic CBS-n |
| 1.1 | 4645.2 | CF3CF3 (g) + 2 CH3 (g) → CH3CH3 (g) + 2 CF3 (g) | ΔrH°(0 K) = 8.54 ± 1.0 kcal/mol | Ruscic G4 |
| 1.0 | 4588.1 | CF3Br (g) + Br (g) → CF3 (g) + Br2 (g) | ΔrH°(298.15 K) = 24.9 ± 0.6 kcal/mol | Ruscic 1998, Amphlett 1966 |
| 0.9 | 4646.2 | CF3CF3 (g) + Br2 (g) → 2 CF3Br (g) | ΔrG°(670.8 K) = -1.58 ± 0.62 kJ/mol | Coomber 1967a, 3rd Law |
| 0.9 | 4575.9 | CF4 (g) → CF3 (g) + F (g) | ΔrH°(0 K) = 540.42 ± 2.0 kJ/mol | Csontos 2010 |
Top 10 species with enthalpies of formation correlated to the ΔfH° of [CF]+ (g)
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 |
|---|---|---|---|---|---|---|---|---|---|
| 38.3 | Tetrafluoroethylene | CF2CF2 (g) |  | -671.20 | -674.60 | ± 0.55 | kJ/mol | 100.0150 ± 0.0016 | 116-14-3*0 |
| 33.3 | Trifluoromethylium | [CF3]+ (g) | (F)F](../images/231.png) | 409.29 | 406.08 | ± 0.48 | kJ/mol | 69.00536 ± 0.00080 | 18851-76-8*0 |
| 24.6 | Fluoromethylidyne | CF (g) | ![[C]F](../images/135.png) | 243.15 | 246.75 | ± 0.13 | kJ/mol | 31.00910 ± 0.00080 | 3889-75-6*0 |
| 19.0 | Bromotrifluoromethane | CF3Br (g) |  | -639.16 | -651.28 | ± 0.47 | kJ/mol | 148.9099 ± 0.0013 | 75-63-8*0 |
| 17.9 | Methylidyne | CH (g, doublet) | ![[CH]](../images/542.png) | 592.825 | 596.159 | ± 0.099 | kJ/mol | 13.01864 ± 0.00080 | 3315-37-5*1 |
| 17.9 | Methylidyne | CH (g) | ![[CH]](../images/68.png) | 592.825 | 596.159 | ± 0.099 | kJ/mol | 13.01864 ± 0.00080 | 3315-37-5*0 |
| 16.9 | Difluoromethyliumyl | [CF2]+ (g) | F](../images/444.png) | 908.13 | 908.56 | ± 0.78 | kJ/mol | 50.00696 ± 0.00080 | 54250-40-7*0 |
| 15.6 | Iodotrifluoromethane | CF3I (g) |  | -583.71 | -589.59 | ± 0.51 | kJ/mol | 195.91038 ± 0.00080 | 2314-97-8*0 |
| 11.5 | Hexafluoroethane | CF3CF3 (g) |  | -1334.9 | -1343.2 | ± 1.0 | kJ/mol | 138.0118 ± 0.0016 | 76-16-4*0 |
| -35.5 | Trifluoromethyl | CF3 (g) | (F)F](../images/73.png) | -465.08 | -467.88 | ± 0.49 | kJ/mol | 69.00591 ± 0.00080 | 2264-21-3*0 |
Most Influential reactions involving [CF]+ (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 |
|---|---|---|---|---|
| 0.701 | 4620.1 | [CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 0.055 ± 0.003 eV | Asher 1997 |
| 0.443 | 4658.1 | CF2CF2 (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 13.777 ± 0.005 eV | Asher 1997 |
| 0.207 | 4610.1 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.11 ± 0.01 eV | Dyke 1984a |
| 0.096 | 4607.5 | [CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet) | ΔrH°(0 K) = -2.312 ± 0.025 eV | Ruscic W1RO |
| 0.063 | 4620.2 | [CF3]+ (g) + CF (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 0.06 ± 0.01 eV | Walter 1969 |
| 0.029 | 4607.2 | [CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet) | ΔrH°(0 K) = -2.288 ± 0.045 eV | Ruscic G4 |
| 0.029 | 4607.4 | [CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet) | ΔrH°(0 K) = -2.280 ± 0.045 eV | Ruscic CBS-n |
| 0.027 | 4658.3 | CF2CF2 (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 13.76 ± 0.02 eV | Walter 1969 |
| 0.016 | 4607.1 | [CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet) | ΔrH°(0 K) = -2.306 ± 0.060 eV | Ruscic G3X |
| 0.014 | 4607.3 | [CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet) | ΔrH°(0 K) = -2.356 ± 0.065 eV | Ruscic CBS-n |
| 0.012 | 4610.11 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.118 ± 0.040 eV | Ruscic W1RO |
| 0.009 | 4658.2 | CF2CF2 (g) → CF3 (g) + [CF]+ (g) | ΔrH°(0 K) = 13.740 ± 0.010 (×3.437) eV | Harvey 2012 |
| 0.008 | 4610.12 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.08 ± 0.05 eV | Irikura 1999 |
| 0.005 | 4612.8 | [CF]+ (g) → C (g) + F (g) | ΔrH°(0 K) = -79.76 ± 1.50 kcal/mol | Ruscic W1RO |
| 0.004 | 4612.7 | [CF]+ (g) → C (g) + F (g) | ΔrH°(0 K) = -79.22 ± 1.60 kcal/mol | Ruscic CBS-n |
| 0.004 | 4612.4 | [CF]+ (g) → C (g) + F (g) | ΔrH°(0 K) = -79.18 ± 1.60 kcal/mol | Ruscic G4 |
| 0.004 | 4610.13 | CF (g) → [CF]+ (g) | ΔrH°(298.15 K) = 211.77 ± 1.6 (×1.022) kcal/mol | Bauschlicher 2000, Ricca 1999 |
| 0.003 | 4612.3 | [CF]+ (g) → C (g) + F (g) | ΔrH°(0 K) = -79.74 ± 1.72 kcal/mol | Ruscic G3X |
| 0.003 | 4610.7 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.125 ± 0.073 eV | Ruscic G4 |
| 0.003 | 4610.10 | CF (g) → [CF]+ (g) | ΔrH°(0 K) = 9.121 ± 0.075 eV | Ruscic CBS-n |
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Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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/.