Selected ATcT [1, 2] enthalpy of formation based on version 1.122d of the Thermochemical Network [3]
This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].| Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass |
ATcT ID |
|---|---|---|---|---|---|---|---|---|
| Chloromethane cation | [CH3Cl]+ (g) | ![C[Cl+]](../images/891.png) | 1015.11 | 1008.34 | ± 0.25 | kJ/mol | 50.4867 ± 0.0012 | 12538-71-5*0 |
Representative Geometry of [CH3Cl]+ (g)
Top contributors to the provenance of ΔfH° of [CH3Cl]+ (g)
The 20 contributors listed below account only for 50.4% of the provenance of ΔfH° of [CH3Cl]+ (g).A total of 231 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 |
|---|---|---|---|---|
| 20.3 | 3912.1 | CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O) | ΔrH°(298.15 K) = -764.00 ± 0.50 (×1.067) kJ/mol | Fletcher 1971 |
| 4.6 | 3929.1 | CH3Br (g) → [CH3]+ (g) + Br (g) | ΔrH°(0 K) = 12.834 ± 0.002 (×4.967) eV | Song 2001 |
| 3.0 | 3932.1 | CH3Br (g) + H2 (g) → CH4 (g) + HBr (g) | ΔrH°(523.15 K) = -18.062 ± 0.321 kcal/mol | Fowell 1965 |
| 2.3 | 3916.10 | CH3Cl (g) + H (g) → CH4 (g) + Cl (g) | ΔrH°(0 K) = -7296 ± 100 (×1.297) cm-1 | Czako 2012 |
| 2.0 | 3908.4 | CH3Cl (g) → C (g) + 3 H (g) + Cl (g) | ΔrH°(0 K) = 371.34 ± 0.4 kcal/mol | Feller 2008 |
| 1.7 | 4136.1 | 3 CH3Cl (g) → CHCl3 (g) + 2 CH4 (g) | ΔrH°(0 K) = -2.71 ± 1.2 kcal/mol | Ruscic G3B3 |
| 1.5 | 4136.2 | 3 CH3Cl (g) → CHCl3 (g) + 2 CH4 (g) | ΔrH°(0 K) = -3.16 ± 1.2 (×1.044) kcal/mol | Ruscic G3 |
| 1.5 | 3944.4 | 4 CH3Br (g) → CBr4 (g) + 3 CH4 (g) | ΔrH°(0 K) = 2.77 ± 1.0 kcal/mol | Ruscic G4 |
| 1.3 | 1852.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law |
| 1.3 | 3948.1 | 2 CH3Br (l) + H2 (g) → 2 CH4 (g) + Br2 (cr,l) | ΔrH°(298.15 K) = -6.60 ± 0.60 (×1.445) kcal/mol | Adams 1966, as quoted by Cox 1970 |
| 1.2 | 3944.3 | 4 CH3Br (g) → CBr4 (g) + 3 CH4 (g) | ΔrH°(0 K) = 2.69 ± 1.1 kcal/mol | Ruscic G3X |
| 1.2 | 4105.6 | CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g) | ΔrH°(0 K) = 0.80 ± 0.9 kcal/mol | Ruscic W1RO |
| 1.2 | 3931.3 | CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g) | ΔrG°(712.2 K) = 35.8 ± 1.6 kJ/mol | Ferguson 1973, 3rd Law |
| 1.1 | 3929.3 | CH3Br (g) → [CH3]+ (g) + Br (g) | ΔrH°(0 K) = 12.82 ± 0.02 eV | Traeger 1981, AE corr, note unc2 |
| 1.0 | 4105.4 | CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g) | ΔrH°(0 K) = 1.37 ± 1.0 kcal/mol | Ruscic G4 |
| 0.9 | 3909.1 | CH3Cl (g) → [CH3Cl]+ (g) | ΔrH°(0 K) = 91057.0 ± 2.0 cm-1 | Grutter 2011 |
| 0.8 | 3946.2 | 4 CH3Br (g) + CCl4 (g) → 4 CH3Cl (g) + CBr4 (g) | ΔrH°(0 K) = 3.39 ± 1.0 kcal/mol | Ruscic G4 |
| 0.8 | 3916.9 | CH3Cl (g) + H (g) → CH4 (g) + Cl (g) | ΔrH°(0 K) = -21.11 ± 0.6 kcal/mol | Feller 2008, note unc2 |
| 0.8 | 3945.2 | 4 CH3Br (g) + CF4 (g) → 4 CH3F (g) + CBr4 (g) | ΔrH°(0 K) = 54.31 ± 1.0 (×1.067) kcal/mol | Ruscic G4 |
| 0.8 | 4105.3 | CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g) | ΔrH°(0 K) = 1.66 ± 1.1 kcal/mol | Ruscic G3X |
Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH3Cl]+ (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 |
|---|---|---|---|---|---|---|---|---|---|
| 99.5 | Chloromethane | CH3Cl (g) |  | -74.17 | -82.10 | ± 0.25 | kJ/mol | 50.4872 ± 0.0012 | 74-87-3*0 |
| 98.6 | Chloromethane | CH3Cl (l) |  | -105.96 | -101.99 | ± 0.25 | kJ/mol | 50.4872 ± 0.0012 | 74-87-3*590 |
| 81.4 | Methyl bromide | CH3Br (g) |  | -20.18 | -35.58 | ± 0.27 | kJ/mol | 94.9385 ± 0.0013 | 74-83-9*0 |
| 80.2 | Methyl bromide cation | [CH3Br]+ (g) | ![C[Br+]](../images/1281.png) | 996.93 | 982.01 | ± 0.27 | kJ/mol | 94.9380 ± 0.0013 | 12538-70-4*0 |
| 79.2 | Methyl bromide | CH3Br (l) |  | -55.90 | -58.92 | ± 0.28 | kJ/mol | 94.9385 ± 0.0013 | 74-83-9*590 |
| 25.1 | Tetrabromomethane | CBr4 (g) |  | 133.2 | 103.5 | ± 1.3 | kJ/mol | 331.6267 ± 0.0041 | 558-13-4*0 |
| 22.5 | Tetrabromomethane | CBr4 (cr, monoclinic) |  | 49.0 | ± 1.4 | kJ/mol | 331.6267 ± 0.0041 | 558-13-4*500 | |
| 20.4 | Bromoform | CBr3H (g) |  | 75.2 | 49.1 | ± 1.3 | kJ/mol | 252.7306 ± 0.0031 | 75-25-2*0 |
| 20.3 | Bromoform | CBr3H (l) |  | 3.0 | ± 1.3 | kJ/mol | 252.7306 ± 0.0031 | 75-25-2*590 | |
| -17.7 | Hydrogen bromide | HBr (g) |  | -27.72 | -35.57 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*0 |
Most Influential reactions involving [CH3Cl]+ (g)
Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.| 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. 1.122d of the Thermochemical Network, Argonne National Laboratory (2018); available at ATcT.anl.gov |
|
| 4 |
B. Ruscic, Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry. J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346] |
|
| 5 |
T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton, On the HCN – HNC Energy Difference. J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406] |
|
| 6 |
L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton, Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules. J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970] |
|
| 7 |
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] |
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/.