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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Chloromethane	CH3Cl (l)		-106.46	-102.49	± 0.20	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 55.2% of the provenance of Δ_fH° of CH3Cl (l).
A total of 272 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
27.1	4334.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 eV	Song 2001
4.9	4318.1	CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -764.00 ± 0.50 (×1.682) kJ/mol	Fletcher 1971
3.0	1888.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.6	994.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×1.915) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
2.4	994.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
2.2	4321.10	CH3Cl (g) + H (g) → CH4 (g) + Cl (g)	Δ_rH°(0 K) = -7296 ± 100 cm-1	Czako 2012
1.7	4337.1	CH3Br (g) + H2 (g) → CH4 (g) + HBr (g)	Δ_rH°(523.15 K) = -18.062 ± 0.321 kcal/mol	Fowell 1965
1.5	1004.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×2.327) cm-1	Haugh 1971, Norling 1935
1.2	4314.4	CH3Cl (g) → C (g) + 3 H (g) + Cl (g)	Δ_rH°(0 K) = 371.34 ± 0.4 kcal/mol	Feller 2008
1.0	4541.1	3 CH3Cl (g) → CHCl3 (g) + 2 CH4 (g)	Δ_rH°(0 K) = -2.71 ± 1.2 kcal/mol	Ruscic G3B3
0.9	972.1	1/2 H2 (g) + 1/2 Br2 (g) → HBr (g)	Δ_rH°(376.15 K) = -12.470 ± 0.170 kcal/mol	Lacher 1956a, Lacher 1956
0.7	4353.1	2 CH3Br (l) + H2 (g) → 2 CH4 (g) + Br2 (cr,l)	Δ_rH°(298.15 K) = -6.60 ± 0.60 kcal/mol	Adams 1966, as quoted by Cox 1970
0.7	4510.6	CH4 (g) + CH2Cl2 (g) → 2 CH3Cl (g)	Δ_rH°(0 K) = 0.80 ± 0.9 kcal/mol	Ruscic W1RO
0.7	4351.2	4 CH3Br (g) + CCl4 (g) → 4 CH3Cl (g) + CBr4 (g)	Δ_rH°(0 K) = 3.39 ± 1.0 kcal/mol	Ruscic G4
0.6	966.6	HBr (g) + Cl (g) → HCl (g) + Br (g)	Δ_rH°(0 K) = -15.68 ± 0.2 kcal/mol	Feller 2008
0.6	965.12	HBr (g) → H (g) + Br (g)	Δ_rH°(0 K) = 86.47 ± 0.2 kcal/mol	Feller 2008
0.6	1090.1	HI (g) + Br (g) → HBr (g) + I (g)	Δ_rH°(0 K) = -16.14 ± 0.2 kcal/mol	Feller 2008
0.6	1909.7	CH4 (g) → [CH3]+ (g) + H (g)	Δ_rH°(0 K) = 14.321 ± 0.001 eV	Bodi 2009a
0.6	974.1	1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq)	Δ_rG°(298.15 K) = -102.81 ± 0.80 kJ/mol	Jones 1934, as quoted by CODATA Key Vals
0.6	4541.2	3 CH3Cl (g) → CHCl3 (g) + 2 CH4 (g)	Δ_rH°(0 K) = -3.16 ± 1.2 (×1.325) kcal/mol	Ruscic G3

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
98.5	Chloromethane	CH3Cl (g)	-74.66	-82.60	± 0.20	kJ/mol	50.4872 ± 0.0012	74-87-3*0
97.8	Chloromethane cation	[CH3Cl]+ (g)	1014.62	1007.85	± 0.20	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
69.9	Bromomethane	CH3Br (g)	-20.94	-36.34	± 0.18	kJ/mol	94.9385 ± 0.0013	74-83-9*0
67.7	Methyl bromide cation	[CH3Br]+ (g)	996.17	981.25	± 0.19	kJ/mol	94.9380 ± 0.0013	12538-70-4*0
65.9	Bromomethane	CH3Br (l)	-56.66	-59.68	± 0.19	kJ/mol	94.9385 ± 0.0013	74-83-9*590
-43.8	Hydrogen bromide	HBr (aq, 2000 H2O)		-120.68	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*841
-43.8	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.73	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
-43.8	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.72	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
-46.6	Bromoniumyl	[HBr]+ (g)	1097.69	1089.84	± 0.15	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
-46.6	Hydrogen bromide	HBr (g)	-27.98	-35.83	± 0.15	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	4330.16	CH3Cl (l) → CH3Cl (g)	Δ_rG°(243.190 K) = 0.543 ± 0.083 kJ/mol	Ganeff 1948, 3rd Law, ThermoData 2004
0.156	4330.10	CH3Cl (l) → CH3Cl (g)	Δ_rG°(243.750 K) = 0.489 ± 0.083 kJ/mol	Messerly 1940, 3rd Law, ThermoData 2004
0.129	4330.4	CH3Cl (l) → CH3Cl (g)	Δ_rG°(231.405 K) = 1.626 ± 0.091 kJ/mol	ThermoData 2004, 3rd Law
0.121	4330.14	CH3Cl (l) → CH3Cl (g)	Δ_rG°(273.130 K) = -2.049 ± 0.094 kJ/mol	Ganeff 1948, 3rd Law, ThermoData 2004
0.121	4330.12	CH3Cl (l) → CH3Cl (g)	Δ_rG°(228.426 K) = 1.879 ± 0.094 kJ/mol	Messerly 1940, 3rd Law, ThermoData 2004
0.085	4330.2	CH3Cl (l) → CH3Cl (g)	Δ_rG°(213.995 K) = 3.202 ± 0.112 kJ/mol	ThermoData 2004, 3rd Law
0.059	4330.6	CH3Cl (l) → CH3Cl (g)	Δ_rG°(299.231 K) = -4.216 ± 0.135 kJ/mol	ThermoData 2004, 3rd Law
0.054	4329.7	CH3Cl (l) → CH3Cl (g)	Δ_rH°(248.945 K) = 21.796 ± 0.14 kJ/mol	Messerly 1940, ThermoData 2004
0.054	4329.6	CH3Cl (l) → CH3Cl (g)	Δ_rH°(248.955 K) = 21.861 ± 0.14 kJ/mol	McGovern 1943, ThermoData 2004
0.020	4330.8	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	4329.2	CH3Cl (l) → CH3Cl (g)	Δ_rH°(298.15 K) = 20.18 ± 0.24 (×1.189) kJ/mol	ThermoData 2004
0.012	4329.9	CH3Cl (l) → CH3Cl (g)	Δ_rH°(283.948 K) = 20.181 ± 0.17 (×1.756) kJ/mol	Griffiths 1932, ThermoData 2004
0.004	4329.5	CH3Cl (l) → CH3Cl (g)	Δ_rH°(298.15 K) = 20.26 ± 0.5 kJ/mol	Manion 2002, Shorthose 1924, est unc
0.003	4329.3	CH3Cl (l) → CH3Cl (g)	Δ_rH°(292.24 K) = 20.71 ± 0.50 (×1.067) kJ/mol	Yates 1926, est unc
0.002	4329.1	CH3Cl (l) → CH3Cl (g)	Δ_rH°(298.15 K) = 20.5 ± 0.3 (×2.044) kJ/mol	Manion 2002
0.000	4330.13	CH3Cl (l) → CH3Cl (g)	Δ_rH°(273.130 K) = 21.348 ± 1.171 kJ/mol	Ganeff 1948, 2nd Law, ThermoData 2004
0.000	4330.9	CH3Cl (l) → CH3Cl (g)	Δ_rH°(243.750 K) = 22.107 ± 1.223 kJ/mol	Messerly 1940, 2nd Law, ThermoData 2004
0.000	4330.15	CH3Cl (l) → CH3Cl (g)	Δ_rH°(243.190 K) = 22.164 ± 1.235 kJ/mol	Ganeff 1948, 2nd Law, ThermoData 2004
0.000	4330.5	CH3Cl (l) → CH3Cl (g)	Δ_rH°(299.231 K) = 20.123 ± 1.403 kJ/mol	ThermoData 2004, 2nd Law
0.000	4330.3	CH3Cl (l) → CH3Cl (g)	Δ_rH°(231.405 K) = 22.544 ± 1.465 kJ/mol	ThermoData 2004, 2nd Law

References (for your convenience, also available in RIS and BibTex format)

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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4		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]
5		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)
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 1.122e 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)