Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Methyl chloride	CH3Cl (l)		-106.05	-102.08	± 0.25	kJ/mol	50.4872 ± 0.0012	74-87-3*590

Top contributors to the provenance of Δ_fH° of CH3Cl (l)

The 20 contributors listed below account only for 44.9% of the provenance of Δ_fH° of CH3Cl (l).
A total of 307 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
11.8	3388.1	CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -764.00 ± 0.50 (×1.414) kJ/mol	Fletcher 1971
6.5	3405.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 (×4.088) eV	Song 2001
3.0	3408.1	CH3Br (g) + H2 (g) → CH4 (g) + HBr (g)	Δ_rH°(523.15 K) = -18.062 ± 0.321 kcal/mol	Fowell 1965
2.6	3392.10	CH3Cl (g) + H (g) → CH4 (g) + Cl (g)	Δ_rH°(0 K) = -7296 ± 100 (×1.215) cm-1	Czako 2012
2.0	3385.5	CH3Cl (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 371.34 ± 0.4 kcal/mol	Feller 2008
2.0	3420.4	4 CH3Br (g) → CBr4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = 2.77 ± 1.0 kcal/mol	Ruscic G4
1.8	1642.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.7	3613.1	3 CH3Cl (g) → CCl3H (g) + 2 CH4 (g)	Δ_rH°(0 K) = -2.71 ± 1.2 kcal/mol	Ruscic G3B3
1.6	3420.3	4 CH3Br (g) → CBr4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = 2.69 ± 1.1 kcal/mol	Ruscic G3X
1.6	3613.2	3 CH3Cl (g) → CCl3H (g) + 2 CH4 (g)	Δ_rH°(0 K) = -3.16 ± 1.2 (×1.022) kcal/mol	Ruscic G3
1.5	3424.1	2 CH3Br (l) + H2 (g) → 2 CH4 (g) + Br2 (cr,l)	Δ_rH°(298.15 K) = -6.60 ± 0.60 (×1.297) kcal/mol	Adams 1966, as quoted by Cox 1970
1.2	3421.2	4 CH3Br (g) + CF4 (g) → 4 CH3F (g) + CBr4 (g)	Δ_rH°(0 K) = 54.31 ± 1.0 kcal/mol	Ruscic G4
1.0	3405.3	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.82 ± 0.02 eV	Traeger 1981, AE corr, note unc2
1.0	3421.1	4 CH3Br (g) + CF4 (g) → 4 CH3F (g) + CBr4 (g)	Δ_rH°(0 K) = 54.25 ± 1.1 kcal/mol	Ruscic G3X
0.8	3392.9	CH3Cl (g) + H (g) → CH4 (g) + Cl (g)	Δ_rH°(0 K) = -21.11 ± 0.6 kcal/mol	Feller 2008, note unc2
0.8	3439.2	4 CH3I (g) + CCl4 (g) → 4 CH3Cl (g) + CI4 (g)	Δ_rH°(0 K) = 7.34 ± 1.1 (×2.089) kcal/mol	Ruscic unpub
0.8	3439.3	4 CH3I (g) + CCl4 (g) → 4 CH3Cl (g) + CI4 (g)	Δ_rH°(0 K) = 7.32 ± 1.2 (×1.915) kcal/mol	Ruscic unpub
0.7	3582.1	CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g)	Δ_rH°(0 K) = 1.58 ± 1.2 kcal/mol	Ruscic G3B3
0.7	3582.2	CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g)	Δ_rH°(0 K) = 1.76 ± 1.2 kcal/mol	Ruscic G3
0.7	3407.3	CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g)	Δ_rG°(712.2 K) = 35.8 ± 1.6 (×1.242) kJ/mol	Ferguson 1973, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3Cl (l)

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
99.1	Methyl chloride	CH3Cl (g)	-74.25	-82.18	± 0.25	kJ/mol	50.4872 ± 0.0012	74-87-3*0
98.6	Methyl chloride cation	[CH3Cl]+ (g)	1015.03	1007.58	± 0.25	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
81.0	Methyl bromide	CH3Br (g)	-20.36	-35.76	± 0.27	kJ/mol	94.9385 ± 0.0013	74-83-9*0
79.8	Methyl bromide cation	[CH3Br]+ (g)	996.75	981.84	± 0.27	kJ/mol	94.9380 ± 0.0013	12538-70-4*0
78.8	Methyl bromide	CH3Br (l)	-56.08	-59.10	± 0.27	kJ/mol	94.9385 ± 0.0013	74-83-9*590
21.4	Tetrabromomethane	CBr4 (g)	131.5	101.8	± 1.1	kJ/mol	331.6267 ± 0.0041	558-13-4*0
-19.2	Hydrogen bromide	HBr (aq, 2000 H2O)		-120.51	± 0.16	kJ/mol	80.9119 ± 0.0010	10035-10-6*841
-19.2	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.55	± 0.16	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
-20.3	Bromoniumyl	[HBr]+ (g)	1097.86	1090.01	± 0.16	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
-20.3	Hydrogen bromide	HBr (g)	-27.81	-35.66	± 0.16	kJ/mol	80.9119 ± 0.0010	10035-10-6*0

Most Influential reactions involving CH3Cl (l)

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
0.156	3401.10	CH3Cl (l) → CH3Cl (g)	Δ_rG°(243.750 K) = 0.489 ± 0.083 kJ/mol	Messerly 1940, 3rd Law, ThermoData 2004
0.156	3401.16	CH3Cl (l) → CH3Cl (g)	Δ_rG°(243.190 K) = 0.543 ± 0.083 kJ/mol	Ganeff 1948, 3rd Law, ThermoData 2004
0.129	3401.4	CH3Cl (l) → CH3Cl (g)	Δ_rG°(231.405 K) = 1.626 ± 0.091 kJ/mol	ThermoData 2004, 3rd Law
0.121	3401.14	CH3Cl (l) → CH3Cl (g)	Δ_rG°(273.130 K) = -2.049 ± 0.094 kJ/mol	Ganeff 1948, 3rd Law, ThermoData 2004
0.121	3401.12	CH3Cl (l) → CH3Cl (g)	Δ_rG°(228.426 K) = 1.879 ± 0.094 kJ/mol	Messerly 1940, 3rd Law, ThermoData 2004
0.085	3401.2	CH3Cl (l) → CH3Cl (g)	Δ_rG°(213.995 K) = 3.202 ± 0.112 kJ/mol	ThermoData 2004, 3rd Law
0.059	3401.6	CH3Cl (l) → CH3Cl (g)	Δ_rG°(299.231 K) = -4.216 ± 0.135 kJ/mol	ThermoData 2004, 3rd Law
0.054	3400.6	CH3Cl (l) → CH3Cl (g)	Δ_rH°(248.955 K) = 21.861 ± 0.14 kJ/mol	McGovern 1943, ThermoData 2004
0.054	3400.7	CH3Cl (l) → CH3Cl (g)	Δ_rH°(248.945 K) = 21.796 ± 0.14 kJ/mol	Messerly 1940, ThermoData 2004
0.020	3401.8	CH3Cl (l) → CH3Cl (g)	Δ_rG°(311.370 K) = -5.194 ± 0.159 (×1.445) kJ/mol	Hsu 1964, 3rd Law, ThermoData 2004
0.013	3400.2	CH3Cl (l) → CH3Cl (g)	Δ_rH°(298.15 K) = 20.18 ± 0.24 (×1.189) kJ/mol	ThermoData 2004
0.012	3400.9	CH3Cl (l) → CH3Cl (g)	Δ_rH°(283.948 K) = 20.181 ± 0.17 (×1.756) kJ/mol	Griffiths 1932, ThermoData 2004
0.004	3400.5	CH3Cl (l) → CH3Cl (g)	Δ_rH°(298.15 K) = 20.26 ± 0.5 kJ/mol	Manion 2002, Shorthose 1924, est unc
0.003	3400.3	CH3Cl (l) → CH3Cl (g)	Δ_rH°(292.24 K) = 20.71 ± 0.50 (×1.067) kJ/mol	Yates 1926, est unc
0.002	3400.1	CH3Cl (l) → CH3Cl (g)	Δ_rH°(298.15 K) = 20.5 ± 0.3 (×2.044) kJ/mol	Manion 2002
0.000	3401.13	CH3Cl (l) → CH3Cl (g)	Δ_rH°(273.130 K) = 21.348 ± 1.171 kJ/mol	Ganeff 1948, 2nd Law, ThermoData 2004
0.000	3401.9	CH3Cl (l) → CH3Cl (g)	Δ_rH°(243.750 K) = 22.107 ± 1.223 kJ/mol	Messerly 1940, 2nd Law, ThermoData 2004
0.000	3401.15	CH3Cl (l) → CH3Cl (g)	Δ_rH°(243.190 K) = 22.164 ± 1.235 kJ/mol	Ganeff 1948, 2nd Law, ThermoData 2004
0.000	3401.5	CH3Cl (l) → CH3Cl (g)	Δ_rH°(299.231 K) = 20.123 ± 1.403 kJ/mol	ThermoData 2004, 2nd Law
0.000	3401.3	CH3Cl (l) → CH3Cl (g)	Δ_rH°(231.405 K) = 22.544 ± 1.465 kJ/mol	ThermoData 2004, 2nd Law

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. 1.122 of the Thermochemical Network (2016); 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		S. J. Klippenstein, L. B. Harding, and B. Ruscic, Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6		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]

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 [6]).
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.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

Top contributors to the provenance of ΔfH° of CH3Cl (l)

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH3Cl (l)

Most Influential reactions involving CH3Cl (l)

Top contributors to the provenance of Δ_fH° of CH3Cl (l)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3Cl (l)