Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Chloromethane cation

Formula: [CH3Cl]+ (g)

CAS RN: 12538-71-5

ATcT ID: 12538-71-5*0

SMILES: C[Cl+]

InChI: InChI=1S/CH3Cl/c1-2/h1H3/q+1

InChIKey: UCZMPBXSFVNQCY-UHFFFAOYSA-N

Hills Formula: C1H3Cl1+

2D Image:

Aliases: [CH3Cl]+; Chloromethane cation; Chloromethane ion (1+); Methyl chloride cation; Methyl chloride ion (1+); Methyl monochloride cation; Methyl monochloride ion (1+); Monochloromethane cation; Monochloromethane ion (1+)

Relative Molecular Mass: 50.4867 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1014.55	1007.78	± 0.16	kJ/mol

3D Image of [CH3Cl]+ (g)

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Top contributors to the provenance of Δ_fH° of [CH3Cl]+ (g)

The 20 contributors listed below account only for 59.4% of the provenance of Δ_fH° of [CH3Cl]+ (g).
A total of 331 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
20.7	5520.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 eV	Song 2001
12.7	5513.6	4 CH3Cl (g) → CCl4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = 2.52 ± 0.30 kcal/mol	Karton 2017
3.6	5698.7	CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g)	Δ_rH°(0 K) = 1.03 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
3.4	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.4	5504.1	CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -764.00 ± 0.50 (×1.915) kJ/mol	Fletcher 1971
2.2	5501.1	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 91057.0 ± 2.0 cm-1	Grutter 2011
1.4	5701.6	CH4 (g) + CCl4 (g) → CH3Cl (g) + CHCl3 (g)	Δ_rH°(0 K) = -3.24 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
1.3	5699.7	CH4 (g) + CHCl3 (g) → CH2Cl2 (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.13 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
1.3	5507.10	CH3Cl (g) + H (g) → CH4 (g) + Cl (g)	Δ_rH°(0 K) = -7296 ± 100 cm-1	Czako 2012
1.1	1162.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×1.957) cm-1	Haugh 1971, Norling 1935
1.0	5523.1	CH3Br (g) + H2 (g) → CH4 (g) + HBr (g)	Δ_rH°(523.15 K) = -18.062 ± 0.321 kcal/mol	Fowell 1965
1.0	5500.3	CH3Cl (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 371.31 ± 0.35 kcal/mol	Karton 2017
0.9	1152.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×2.327) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
0.9	1152.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 (×1.164) kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
0.9	5461.8	HCCCl (g) + CH4 (g) → HCCH (g) + CH3Cl (g)	Δ_rH°(0 K) = -2.17 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.8	5983.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.8	5235.6	CCl4 (g) + 4 F (g) → CF4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -160.16 ± 0.30 kcal/mol	Karton 2017
0.7	5500.5	CH3Cl (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 371.34 ± 0.4 kcal/mol	Feller 2008
0.7	5729.6	3 CH3Cl (g) → CHCl3 (g) + 2 CH4 (g)	Δ_rH°(0 K) = -0.33 ± 0.9 kcal/mol	Ruscic W1RO
0.6	8300.1	S(O)(OH)2 (aq, 2500 H2O) + Br2 (cr,l) + H2O (cr,l) → OS(O)(OH)2 (aq, 2500 H2O) + 2 HBr (aq, 1250 H2O)	Δ_rH°(298.15 K) = -55.47 ± 0.11 (×2.538) kcal/mol	Johnson 1963

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3Cl]+ (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.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
98.8	Chloromethane	CH3Cl (g)	-74.73	-82.66	± 0.16	kJ/mol	50.4872 ± 0.0012	74-87-3*0
96.7	Chloromethane	CH3Cl (l)	-106.52	-102.56	± 0.16	kJ/mol	50.4872 ± 0.0012	74-87-3*590
65.3	Bromomethane	CH3Br (g)	-20.91	-36.31	± 0.16	kJ/mol	94.9385 ± 0.0013	74-83-9*0
62.7	Bromomethane cation	[CH3Br]+ (g)	996.21	981.29	± 0.17	kJ/mol	94.9380 ± 0.0013	12538-70-4*0
60.8	Bromomethane	CH3Br (l)	-56.63	-59.65	± 0.17	kJ/mol	94.9385 ± 0.0013	74-83-9*590
-35.5	Hydrogen bromide	HBr (aq, 500 H2O)		-120.35	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*833
-35.6	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.64	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
-35.6	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.62	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
-38.3	Bromoniumyl	[HBr]+ (g)	1097.79	1089.94	± 0.13	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
-38.3	Hydrogen bromide	HBr (g)	-27.88	-35.73	± 0.13	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.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.986	5501.1	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 91057.0 ± 2.0 cm-1	Grutter 2011
0.006	5501.2	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.289 ± 0.003 eV	Karlsson 1977
0.002	5501.3	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.290 ± 0.005 eV	Locht 2001a, est unc, Locht 2001
0.000	5502.4	[CH3Cl]+ (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 111.90 ± 1.50 kcal/mol	Ruscic W1RO
0.000	5501.7	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.01 eV	Watanabe 1962
0.000	5501.8	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.01 eV	Dibeler 1965, est unc
0.000	5501.13	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.01 eV	Watanabe 1957
0.000	5501.4	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.296 ± 0.010 eV	Locht 2001, est unc
0.000	5501.5	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.01 eV	Locht 2001, est unc
0.000	5501.6	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.01 eV	Werner 1974
0.000	5502.2	[CH3Cl]+ (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 112.02 ± 1.60 kcal/mol	Ruscic G4
0.000	5502.1	[CH3Cl]+ (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 111.80 ± 1.72 kcal/mol	Ruscic G3X
0.000	5501.10	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.29 ± 0.02 eV	Ragle 1970, est unc
0.000	5501.9	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.02 eV	Turner 1970, est unc
0.000	5501.12	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.28 ± 0.02 eV	Potts 1970, est unc
0.000	5501.11	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.29 ± 0.02 eV	Frost 1970
0.000	5501.14	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 11.26 ± 0.02 (×1.509) eV	Dewar 1969a, est unc
0.000	5501.15	CH3Cl (g) → [CH3Cl]+ (g)	Δ_rH°(0 K) = 90500 ± 500 (×1.114) cm-1	Price 1936, est unc

References

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 21^st 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [8,9]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

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/.

Acknowledgement

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.