Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Methylamidogen

Formula: CH3NH (g)

CAS RN: 15622-51-2

ATcT ID: 15622-51-2*0

SMILES: C[NH]

InChI: InChI=1S/CH4N/c1-2/h2H,1H3

InChIKey: YKPQUSLRUFLVDA-UHFFFAOYSA-N

Hills Formula: C1H4N1

2D Image:

Aliases: CH3NH; Methylamidogen; Methylamino; H3CNH; NHCH3; HNCH3

Relative Molecular Mass: 30.04920 ± 0.00085

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
187.98	177.33	± 0.40	kJ/mol

3D Image of CH3NH (g)

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Top contributors to the provenance of Δ_fH° of CH3NH (g)

The 20 contributors listed below account only for 66.4% of the provenance of Δ_fH° of CH3NH (g).
A total of 127 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
12.5	2676.3	CH3NH (g) + NH3 (g) → CH3NH2 (g) + NH2 (g)	Δ_rH°(0 K) = 8.01 ± 0.20 kcal/mol	Karton 2011
9.7	2669.11	CH3NH (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 444.22 ± 0.30 kcal/mol	Karton 2008, Karton 2011
7.5	2679.11	CH2NH2 (g) → CH3NH (g)	Δ_rH°(0 K) = 6.81 ± 0.25 kcal/mol	Karton 2011
5.9	2675.3	CH3NH2 (g) → CH3NH (g) + H (g)	Δ_rH°(0 K) = 98.00 ± 0.30 kcal/mol	Karton 2011
4.1	2675.4	CH3NH2 (g) → CH3NH (g) + H (g)	Δ_rH°(0 K) = 411.07 ± 1.5 kJ/mol	Klippenstein 2017
4.0	2676.2	CH3NH (g) + NH3 (g) → CH3NH2 (g) + NH2 (g)	Δ_rH°(0 K) = 8.00 ± 0.35 kcal/mol	Karton 2011
3.9	2676.4	CH3NH (g) + NH3 (g) → CH3NH2 (g) + NH2 (g)	Δ_rH°(0 K) = 32.49 ± 1.5 kJ/mol	Klippenstein 2017
2.9	2679.10	CH2NH2 (g) → CH3NH (g)	Δ_rH°(0 K) = 6.84 ± 0.40 kcal/mol	Karton 2011
2.8	2669.10	CH3NH (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 444.27 ± 0.56 kcal/mol	Karton 2011
2.3	2671.1	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.432 ± 0.015 eV	Radisic 2002
1.7	2675.2	CH3NH2 (g) → CH3NH (g) + H (g)	Δ_rH°(0 K) = 98.05 ± 0.56 kcal/mol	Karton 2011
1.5	2838.6	HCCNH (g) → CH2CN (g)	Δ_rH°(0 K) = -132.55 ± 1.5 kJ/mol	Klippenstein 2017
1.3	2643.12	CH3NH2 (g) → C (g) + N (g) + 5 H (g)	Δ_rH°(0 K) = 2268.24 ± 0.74 kJ/mol	Gratzfeld 2017
1.2	2839.6	HCCNH (g) + CH4 (g) → CH3NH (g) + HCCH (g)	Δ_rH°(0 K) = 87.84 ± 1.5 kJ/mol	Klippenstein 2017
0.9	5367.7	CH2CHNH2 (g) + CH3NH (g) → CH2CHNH (g, anti) + CH3NH2 (g)	Δ_rH°(0 K) = -44.82 ± 2.0 kJ/mol	Klippenstein 2017
0.7	2676.1	CH3NH (g) + NH3 (g) → CH3NH2 (g) + NH2 (g)	Δ_rH°(0 K) = 7.93 ± 0.8 kcal/mol	Karton 2011
0.6	2657.11	CH2NH2 (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 451.03 ± 0.30 kcal/mol	Karton 2008, Karton 2011
0.6	2677.1	CH3NH2 (g) + [NH2]- (g) → [CH3NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -0.51 ± 0.20 kcal/mol	MacKay 1976, note unc2
0.6	2652.8	CH3NH2 (g) + H2O (g) → CH3OH (g) + NH3 (g)	Δ_rH°(0 K) = 4.07 ± 0.25 kcal/mol	Karton 2011
0.6	2651.8	CH3NH2 (g) + CH4 (g) → CH3CH3 (g) + NH3 (g)	Δ_rH°(0 K) = -8.14 ± 0.25 kcal/mol	Karton 2011

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3NH (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
41.5	Methylamine	CH3NH2 (g)	-6.44	-21.14	± 0.22	kJ/mol	31.05714 ± 0.00088	74-89-5*0
36.3	Methylammoniumyl	[CH3NH2]+ (g)	866.00	852.06	± 0.25	kJ/mol	31.05659 ± 0.00088	34516-31-9*0
30.9	Aminomethyl	CH2NH2 (g)	159.43	149.59	± 0.35	kJ/mol	30.04920 ± 0.00085	10507-29-6*0
27.2	Methylamidogen anion	[CH3NH]- (g)	145.41	134.58	± 0.64	kJ/mol	30.04975 ± 0.00085	54448-39-4*0
23.9	Ethynylamidogen	HCCNH (g)	395.31	393.28	± 0.96	kJ/mol	40.0440 ± 0.0016	73456-14-1*0
19.5	Methylamine	CH3NH2 (l)		-45.17	± 0.45	kJ/mol	31.05714 ± 0.00088	74-89-5*500
17.7	Dimethylamine	(CH3)2NH (g)	4.66	-16.98	± 0.47	kJ/mol	45.0837 ± 0.0017	124-40-3*0
16.1	Ethylamidogen	CH3CH2NH (g)	166.73	150.61	± 0.95	kJ/mol	44.0758 ± 0.0017	41084-92-8*0
14.7	2-Iminoethyl	CH2CHNH (g, anti)	219.36	208.00	± 0.86	kJ/mol	42.0599 ± 0.0016	73843-90-0*2
14.7	2-Iminoethyl	CH2CHNH (g)	219.36	208.68	± 0.86	kJ/mol	42.0599 ± 0.0016	73843-90-0*0

Most Influential reactions involving CH3NH (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
0.391	2839.6	HCCNH (g) + CH4 (g) → CH3NH (g) + HCCH (g)	Δ_rH°(0 K) = 87.84 ± 1.5 kJ/mol	Klippenstein 2017
0.292	2670.8	CH3NH (g) → [CH3NH]+ (g)	Δ_rH°(0 K) = 9.820 ± 0.040 eV	Ruscic W1RO
0.202	2671.1	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.432 ± 0.015 eV	Radisic 2002
0.193	2676.3	CH3NH (g) + NH3 (g) → CH3NH2 (g) + NH2 (g)	Δ_rH°(0 K) = 8.01 ± 0.20 kcal/mol	Karton 2011
0.176	2679.11	CH2NH2 (g) → CH3NH (g)	Δ_rH°(0 K) = 6.81 ± 0.25 kcal/mol	Karton 2011
0.151	5367.7	CH2CHNH2 (g) + CH3NH (g) → CH2CHNH (g, anti) + CH3NH2 (g)	Δ_rH°(0 K) = -44.82 ± 2.0 kJ/mol	Klippenstein 2017
0.119	5325.1	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.072 ± 0.034 eV	Radisic 2002
0.099	2669.11	CH3NH (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 444.22 ± 0.30 kcal/mol	Karton 2008, Karton 2011
0.087	2670.4	CH3NH (g) → [CH3NH]+ (g)	Δ_rH°(0 K) = 9.825 ± 0.073 eV	Ruscic G4
0.086	5325.6	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.079 ± 0.040 eV	Ruscic W1RO
0.084	2675.3	CH3NH2 (g) → CH3NH (g) + H (g)	Δ_rH°(0 K) = 98.00 ± 0.30 kcal/mol	Karton 2011
0.083	2670.7	CH3NH (g) → [CH3NH]+ (g)	Δ_rH°(0 K) = 9.811 ± 0.075 eV	Ruscic CBS-n
0.083	5495.5	NH(CH2CH2) (g) + CH3NH (g) → N(CH2CH2) (g) + CH3NH2 (g)	Δ_rH°(0 K) = -5.80 ± 0.9 kcal/mol	Ruscic W1RO
0.069	2679.10	CH2NH2 (g) → CH3NH (g)	Δ_rH°(0 K) = 6.84 ± 0.40 kcal/mol	Karton 2011
0.067	5495.2	NH(CH2CH2) (g) + CH3NH (g) → N(CH2CH2) (g) + CH3NH2 (g)	Δ_rH°(0 K) = -5.91 ± 1.0 kcal/mol	Ruscic G4
0.067	5495.4	NH(CH2CH2) (g) + CH3NH (g) → N(CH2CH2) (g) + CH3NH2 (g)	Δ_rH°(0 K) = -6.01 ± 1.0 kcal/mol	Ruscic CBS-n
0.067	5367.6	CH2CHNH2 (g) + CH3NH (g) → CH2CHNH (g, anti) + CH3NH2 (g)	Δ_rH°(0 K) = -43.9 ± 3.0 kJ/mol	OReilly 2011
0.067	8902.5	CH3CH2NH2 (g) + CH3NH (g) → CH3CH2NH (g) + CH3NH2 (g)	Δ_rH°(0 K) = 0.04 ± 0.85 kcal/mol	Ruscic W1RO
0.063	2676.2	CH3NH (g) + NH3 (g) → CH3NH2 (g) + NH2 (g)	Δ_rH°(0 K) = 8.00 ± 0.35 kcal/mol	Karton 2011
0.062	2839.5	HCCNH (g) + CH4 (g) → CH3NH (g) + HCCH (g)	Δ_rH°(0 K) = 20.85 ± 0.9 kcal/mol	Ruscic W1RO

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
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]
7		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 [6] and Ruscic and Bross[7]).
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.