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 |
|---|---|---|---|---|---|---|---|---|
| Chloryl ion | [OClO]+ (g) | ![O=[Cl+]=O](../images/911.png) | 1100.15 | 1097.49 | ± 0.52 | kJ/mol | 67.4510 ± 0.0011 | 25052-55-5*0 |
Representative Geometry of [OClO]+ (g)
Top contributors to the provenance of ΔfH° of [OClO]+ (g)
The 15 contributors listed below account for 90.4% of the provenance of ΔfH° of [OClO]+ (g).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 |
|---|---|---|---|---|
| 63.0 | 793.1 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.350 ± 0.005 eV | Flesch 1993 |
| 3.9 | 797.1 | OClO (g) → ClO (g) + O (g) | ΔrH°(0 K) = 247.3 ± 0.5 (×1.325) kJ/mol | Delmdahl 2001 |
| 3.9 | 793.2 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.36 ± 0.02 eV | Flesch 1993 |
| 3.9 | 793.3 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.36 ± 0.02 eV | Cornford 1971b, Cornford 1972 |
| 2.5 | 792.12 | OClO (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 122.47 ± 0.20 kcal/mol | Karton 2009c |
| 2.5 | 797.2 | OClO (g) → ClO (g) + O (g) | ΔrH°(0 K) = 59.0 ± 0.2 kcal/mol | Davis 1996 |
| 1.9 | 799.1 | OClO (g) + Br (g) → BrO (g) + ClO (g) | ΔrG°(298.15 K) = 6.80 ± 0.86 kJ/mol | Clyne 1977, 3rd Law |
| 1.5 | 795.8 | [OClO]+ (g) → Cl (g) + 2 O (g) | ΔrH°(0 K) = -117.03 ± 1. kcal/mol | Thanthiriwatte 2012, est unc |
| 1.1 | 814.7 | OCl(O)O (g) → Cl (g) + 3 O (g) | ΔrH°(0 K) = 160.08 ± 0.40 kcal/mol | Karton 2009c |
| 1.1 | 792.11 | OClO (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 122.33 ± 0.30 kcal/mol | Karton 2006, Karton 2009c, Karton 2011 |
| 1.1 | 797.10 | OClO (g) → ClO (g) + O (g) | ΔrH°(0 K) = 59.03 ± 0.30 kcal/mol | Karton 2009c |
| 1.0 | 819.7 | OCl(O)O (g) + ClO (g) → 2 OClO (g) | ΔrH°(0 K) = -21.42 ± 0.20 kcal/mol | Karton 2009c |
| 0.9 | 793.10 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.382 ± 0.040 eV | Ruscic W1RO |
| 0.8 | 805.9 | ClOO (g) → OClO (g) | ΔrH°(0 K) = -0.45 ± 0.25 kcal/mol | Karton 2009c, Karton 2011 |
| 0.6 | 792.10 | OClO (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 122.31 ± 0.40 kcal/mol | Karton 2009c, Martin 2008, Karton 2011 |
Top 10 species with enthalpies of formation correlated to the ΔfH° of [OClO]+ (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 |
|---|---|---|---|---|---|---|---|---|---|
| 50.4 | Chlorine dioxide | OClO (g) |  | 101.33 | 98.86 | ± 0.27 | kJ/mol | 67.4515 ± 0.0011 | 10049-04-4*0 |
| 38.2 | Chlorite | [OClO]- (g) | ![O=[Cl-]=O](../images/679.png) | -105.62 | -107.79 | ± 0.35 | kJ/mol | 67.4520 ± 0.0011 | 14998-27-7*0 |
| 29.8 | Perchloryl | OCl(O)O (g) | ![O=Cl(=O)[O]](../images/374.png) | 191.68 | 186.01 | ± 0.61 | kJ/mol | 83.4509 ± 0.0013 | 13932-10-0*0 |
| 12.4 | Chlorous acid | HOClO (g) |  | 25.73 | 20.68 | ± 0.63 | kJ/mol | 68.4594 ± 0.0011 | 13898-47-0*0 |
| 9.5 | Chlorodioxidanyl | ClOO (g) | ![ClO[O]](../images/365.png) | 103.91 | 102.82 | ± 0.37 | kJ/mol | 67.4515 ± 0.0011 | 17376-09-9*0 |
| 9.5 | Peroxyhypochlorite | [ClOO]- (g) | ![ClO[O-]](../images/982.png) | -249.22 | -248.20 | ± 0.37 | kJ/mol | 67.4520 ± 0.0011 | 224299-14-3*0 |
| 8.5 | Perchloryloxy | OCl(O)(O)O (g) | ![O=Cl(=O)(=O)[O]](../images/779.png) | 248.6 | 241.0 | ± 1.8 | kJ/mol | 99.4503 ± 0.0015 | 12133-63-0*0 |
| 8.2 | Chlorodioxidenium | [ClOO]+ (g) | ![ClO[O+]](../images/1138.png) | 1202.7 | 1200.4 | ± 3.4 | kJ/mol | 67.4510 ± 0.0011 | 64710-10-7*0 |
| 4.8 | Bromooxidanyl | BrO (g) | ![Br[O]](../images/183.png) | 131.14 | 123.60 | ± 0.28 | kJ/mol | 95.9034 ± 0.0010 | 15656-19-6*0 |
| 4.6 | Perchloryl cation | [OCl(O)O]+ (g) | [O]](../images/1145.png) | 1252.1 | 1246.3 | ± 2.5 | kJ/mol | 83.4504 ± 0.0013 | 23594-88-9*0 |
Most Influential reactions involving [OClO]+ (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 |
|---|---|---|---|---|
| 0.856 | 793.1 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.350 ± 0.005 eV | Flesch 1993 |
| 0.444 | 806.4 | [ClOO]+ (g) → [OClO]+ (g) | ΔrH°(0 K) = -25.58 ± 1.2 kcal/mol | Ruscic W1RO |
| 0.053 | 793.3 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.36 ± 0.02 eV | Cornford 1971b, Cornford 1972 |
| 0.053 | 793.2 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.36 ± 0.02 eV | Flesch 1993 |
| 0.038 | 806.2 | [ClOO]+ (g) → [OClO]+ (g) | ΔrH°(0 K) = -20.44 ± 1.3 (×3.152) kcal/mol | Ruscic G4 |
| 0.035 | 806.3 | [ClOO]+ (g) → [OClO]+ (g) | ΔrH°(0 K) = -20.32 ± 1.6 (×2.65) kcal/mol | Ruscic CBS-n |
| 0.019 | 806.1 | [ClOO]+ (g) → [OClO]+ (g) | ΔrH°(0 K) = -30.20 ± 1.4 (×4.088) kcal/mol | Ruscic G3X |
| 0.015 | 795.8 | [OClO]+ (g) → Cl (g) + 2 O (g) | ΔrH°(0 K) = -117.03 ± 1. kcal/mol | Thanthiriwatte 2012, est unc |
| 0.013 | 793.10 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.382 ± 0.040 eV | Ruscic W1RO |
| 0.004 | 793.7 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.400 ± 0.073 eV | Ruscic G4 |
| 0.002 | 793.6 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.395 ± 0.093 eV | Ruscic G3X |
| 0.001 | 793.9 | OClO (g) → [OClO]+ (g) | ΔrH°(0 K) = 10.485 ± 0.099 (×1.354) eV | Ruscic CBS-n |
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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) |
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Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng, A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+. Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection) |
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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/.