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 | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass |
ATcT ID |
|---|---|---|---|---|---|---|---|---|
| Methyl bromide cation | [CH3Br]+ (g) | ![C[Br+]](../images/1540.png) | 996.17 | 981.25 | ± 0.19 | kJ/mol | 94.9380 ± 0.0013 | 12538-70-4*0 |
Representative Geometry of [CH3Br]+ (g)
Top contributors to the provenance of ΔfH° of [CH3Br]+ (g)
The 20 contributors listed below account only for 76.7% of the provenance of ΔfH° of [CH3Br]+ (g).A total of 153 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 |
|---|---|---|---|---|
| 47.3 | 4334.1 | CH3Br (g) → [CH3]+ (g) + Br (g) | ΔrH°(0 K) = 12.834 ± 0.002 eV | Song 2001 |
| 7.0 | 946.2 | Br2 (cr,l) → Br2 (g) | ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/mol | Hildenbrand 1958 |
| 5.8 | 4332.1 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 85024.6 ± 4 cm-1 | Urban 2002 |
| 3.9 | 1888.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law |
| 2.3 | 4318.1 | CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O) | ΔrH°(298.15 K) = -764.00 ± 0.50 (×1.682) kJ/mol | Fletcher 1971 |
| 1.5 | 4353.1 | 2 CH3Br (l) + H2 (g) → 2 CH4 (g) + Br2 (cr,l) | ΔrH°(298.15 K) = -6.60 ± 0.60 kcal/mol | Adams 1966, as quoted by Cox 1970 |
| 0.9 | 4321.10 | CH3Cl (g) + H (g) → CH4 (g) + Cl (g) | ΔrH°(0 K) = -7296 ± 100 cm-1 | Czako 2012 |
| 0.9 | 1909.7 | CH4 (g) → [CH3]+ (g) + H (g) | ΔrH°(0 K) = 14.321 ± 0.001 eV | Bodi 2009a |
| 0.8 | 994.1 | Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) | ΔrH°(298.15 K) = -91.29 ± 0.40 (×1.915) kJ/mol | Johnson 1963, as quoted by CODATA Key Vals |
| 0.8 | 1909.2 | CH4 (g) → [CH3]+ (g) + H (g) | ΔrH°(0 K) = 14.323 ± 0.001 (×1.067) eV | Weitzel 1999, Weitzel 2001 |
| 0.7 | 994.2 | Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) | ΔrH°(298.15 K) = -91.29 ± 0.80 kJ/mol | Sunner 1964, as quoted by CODATA Key Vals |
| 0.7 | 4337.1 | CH3Br (g) + H2 (g) → CH4 (g) + HBr (g) | ΔrH°(523.15 K) = -18.062 ± 0.321 kcal/mol | Fowell 1965 |
| 0.5 | 4314.4 | CH3Cl (g) → C (g) + 3 H (g) + Cl (g) | ΔrH°(0 K) = 371.34 ± 0.4 kcal/mol | Feller 2008 |
| 0.5 | 4336.3 | CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g) | ΔrG°(712.2 K) = 35.8 ± 1.6 (×1.384) kJ/mol | Ferguson 1973, 3rd Law |
| 0.4 | 4349.4 | 4 CH3Br (g) → CBr4 (g) + 3 CH4 (g) | ΔrH°(0 K) = 2.77 ± 1.0 (×1.325) kcal/mol | Ruscic G4 |
| 0.4 | 4334.3 | CH3Br (g) → [CH3]+ (g) + Br (g) | ΔrH°(0 K) = 12.82 ± 0.02 eV | Traeger 1981, AE corr, note unc2 |
| 0.4 | 4541.1 | 3 CH3Cl (g) → CHCl3 (g) + 2 CH4 (g) | ΔrH°(0 K) = -2.71 ± 1.2 kcal/mol | Ruscic G3B3 |
| 0.4 | 4349.3 | 4 CH3Br (g) → CBr4 (g) + 3 CH4 (g) | ΔrH°(0 K) = 2.69 ± 1.1 (×1.269) kcal/mol | Ruscic G3X |
| 0.3 | 4510.6 | CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g) | ΔrH°(0 K) = 0.80 ± 0.9 kcal/mol | Ruscic W1RO |
| 0.2 | 4510.4 | CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g) | ΔrH°(0 K) = 1.37 ± 1.0 kcal/mol | Ruscic G4 |
Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH3Br]+ (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 |
|---|---|---|---|---|---|---|---|---|---|
| 96.7 | Bromomethane | CH3Br (g) |  | -20.94 | -36.34 | ± 0.18 | kJ/mol | 94.9385 ± 0.0013 | 74-83-9*0 |
| 91.2 | Bromomethane | CH3Br (l) |  | -56.66 | -59.68 | ± 0.19 | kJ/mol | 94.9385 ± 0.0013 | 74-83-9*590 |
| 68.6 | Chloromethane | CH3Cl (g) |  | -74.66 | -82.60 | ± 0.20 | kJ/mol | 50.4872 ± 0.0012 | 74-87-3*0 |
| 68.1 | Chloromethane cation | [CH3Cl]+ (g) | ![C[Cl+]](../images/979.png) | 1014.62 | 1007.85 | ± 0.20 | kJ/mol | 50.4867 ± 0.0012 | 12538-71-5*0 |
| 67.7 | Chloromethane | CH3Cl (l) |  | -106.46 | -102.49 | ± 0.20 | kJ/mol | 50.4872 ± 0.0012 | 74-87-3*590 |
| 31.5 | Methylium | [CH3]+ (g) | ![[CH3+]](../images/102.png) | 1099.266 | 1095.322 | ± 0.073 | kJ/mol | 15.03397 ± 0.00083 | 14531-53-4*0 |
| 28.8 | Methyl | CH3 (g) | ![[CH3]](../images/33.png) | 149.860 | 146.446 | ± 0.075 | kJ/mol | 15.03452 ± 0.00083 | 2229-07-4*0 |
| 27.2 | Bromine atom | Br (g) | ![[Br]](../images/28.png) | 117.914 | 111.851 | ± 0.056 | kJ/mol | 79.90400 ± 0.00100 | 10097-32-2*0 |
| 27.2 | Bromine atom | Br (g, 2P3/2) | ![[Br]](../images/987.png) | 117.914 | 111.851 | ± 0.056 | kJ/mol | 79.90400 ± 0.00100 | 10097-32-2*1 |
| 27.2 | Bromine atom | Br (g, 2P1/2) | ![[Br]](../images/1505.png) | 161.998 | 155.935 | ± 0.056 | kJ/mol | 79.90400 ± 0.00100 | 10097-32-2*2 |
Most Influential reactions involving [CH3Br]+ (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 |
|---|---|---|---|---|
| 0.916 | 4332.1 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 85024.6 ± 4 cm-1 | Urban 2002 |
| 0.036 | 4332.2 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 85017.0 ± 20 cm-1 | Baig 1982, est unc |
| 0.036 | 4332.4 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 85020 ± 20 cm-1 | Price 1936, est unc |
| 0.006 | 4332.5 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 10.543 ± 0.006 eV | Karlsson 1977 |
| 0.002 | 4332.6 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 10.54 ± 0.01 eV | Tsai 1975 |
| 0.001 | 4332.7 | CH3Br (g) → [CH3Br]+ (g) | ΔrH°(0 K) = 10.528 ± 0.005 (×2.768) eV | Nicholson 1965 |
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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/.