Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Methylamidogen anion

Formula: [CH3NH]- (g)

CAS RN: 54448-39-4

ATcT ID: 54448-39-4*0

SMILES: C[NH-]

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

InChIKey: MGJXBDMLVWIYOQ-UHFFFAOYSA-N

Hills Formula: C1H4N1-

2D Image:

Aliases: [CH3NH]-; Methylamidogen anion; Methylamidogen ion (1-); Methylamino anion; Methylamino ion (1-); CH3NH-; [H3CNH]-; H3CNH-; [NHCH3]-; NHCH3-; [HNCH3]-; HNCH3-

Relative Molecular Mass: 30.04975 ± 0.00085

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
145.40	134.57	± 0.64	kJ/mol

3D Image of [CH3NH]- (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 85.5% of the provenance of Δ_fH° of [CH3NH]- (g).
A total of 39 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
36.2	2696.1	CH3NH2 (g) + [NH2]- (g) → [CH3NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -0.51 ± 0.20 kcal/mol	MacKay 1976, note unc2
22.1	2697.1	[CH3NH]- (g) + H2 (g) → H- (g) + CH3NH2 (g)	Δ_rG°(296 K) = -1.46 ± 0.29 kcal/mol	MacKay 1976, note unc2
13.3	2690.1	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.432 ± 0.015 eV	Radisic 2002
1.5	1677.1	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.771 ± 0.005 eV	Wickham-Jones 1989
1.2	2690.9	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.446 ± 0.050 eV	Ruscic W1RO
1.1	5453.1	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.072 ± 0.034 eV	Radisic 2002
1.0	1678.11	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.773 ± 0.006 eV	Feller 2016, note unc2
1.0	2692.7	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 454.74 ± 1.50 kcal/mol	Ruscic W1RO
0.8	2692.6	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 454.41 ± 1.60 kcal/mol	Ruscic CBS-n
0.8	2692.4	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 454.52 ± 1.60 kcal/mol	Ruscic G4
0.8	5453.6	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.079 ± 0.040 eV	Ruscic W1RO
0.8	2690.5	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.446 ± 0.061 eV	Ruscic G4
0.7	2692.3	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 453.40 ± 1.72 kcal/mol	Ruscic G3X
0.6	2662.12	CH3NH2 (g) → C (g) + N (g) + 5 H (g)	Δ_rH°(0 K) = 2268.24 ± 0.74 kJ/mol	Gratzfeld 2017
0.6	2688.11	CH3NH (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 444.22 ± 0.30 kcal/mol	Karton 2008, Karton 2011
0.5	5453.3	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.098 ± 0.050 eV	Ruscic G4
0.4	2692.5	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 453.46 ± 2.16 kcal/mol	Ruscic CBS-n
0.4	2690.4	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.415 ± 0.085 eV	Ruscic G3X
0.3	1677.4	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.768 ± 0.010 eV	Radisic 2002
0.3	2690.8	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.456 ± 0.090 eV	Ruscic CBS-n

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
29.7	Methylamine	CH3NH2 (g)	-6.45	-21.16	± 0.22	kJ/mol	31.05714 ± 0.00088	74-89-5*0
26.7	Methylamidogen	CH3NH (g)	187.99	177.34	± 0.39	kJ/mol	30.04920 ± 0.00085	15622-51-2*0
25.9	Methylammoniumyl	[CH3NH2]+ (g)	865.99	852.05	± 0.25	kJ/mol	31.05659 ± 0.00088	34516-31-9*0
23.6	Azanide	[NH2]- (g)	114.65	111.77	± 0.29	kJ/mol	16.02317 ± 0.00016	17655-31-1*0
18.0	Phenide	[C6H5]- (g)	244.27	230.84	± 0.38	kJ/mol	77.1044 ± 0.0048	30922-78-2*0
15.3	Dimethylamide	[(CH3)2N]- (g)	123.1	104.7	± 1.4	kJ/mol	44.0763 ± 0.0017	34285-60-4*0
14.0	Aminomethyl	CH2NH2 (g)	159.42	149.58	± 0.35	kJ/mol	30.04920 ± 0.00085	10507-29-6*0
13.9	Methylamine	CH3NH2 (l)		-45.18	± 0.44	kJ/mol	31.05714 ± 0.00088	74-89-5*500
12.6	Dimethylamine	(CH3)2NH (g)	4.66	-16.98	± 0.45	kJ/mol	45.0837 ± 0.0017	124-40-3*0
11.5	Ethylamine	CH3CH2NH2 (g)	-28.02	-49.79	± 0.42	kJ/mol	45.0837 ± 0.0017	75-04-7*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
0.516	2696.1	CH3NH2 (g) + [NH2]- (g) → [CH3NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -0.51 ± 0.20 kcal/mol	MacKay 1976, note unc2
0.248	2697.1	[CH3NH]- (g) + H2 (g) → H- (g) + CH3NH2 (g)	Δ_rG°(296 K) = -1.46 ± 0.29 kcal/mol	MacKay 1976, note unc2
0.201	2690.1	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.432 ± 0.015 eV	Radisic 2002
0.118	5453.1	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.072 ± 0.034 eV	Radisic 2002
0.085	5453.6	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.079 ± 0.040 eV	Ruscic W1RO
0.055	5453.3	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.098 ± 0.050 eV	Ruscic G4
0.028	5453.5	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.092 ± 0.070 eV	Ruscic CBS-n
0.028	5453.2	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.133 ± 0.070 eV	Ruscic G3X
0.024	5453.4	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.123 ± 0.075 eV	Ruscic CBS-n
0.018	2690.9	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.446 ± 0.050 eV	Ruscic W1RO
0.012	2690.5	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.446 ± 0.061 eV	Ruscic G4
0.010	2692.7	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 454.74 ± 1.50 kcal/mol	Ruscic W1RO
0.008	2692.4	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 454.52 ± 1.60 kcal/mol	Ruscic G4
0.008	2692.6	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 454.41 ± 1.60 kcal/mol	Ruscic CBS-n
0.007	2692.3	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 453.40 ± 1.72 kcal/mol	Ruscic G3X
0.006	2690.4	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.415 ± 0.085 eV	Ruscic G3X
0.005	2690.8	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.456 ± 0.090 eV	Ruscic CBS-n
0.005	2690.7	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.442 ± 0.092 eV	Ruscic CBS-n
0.004	2692.5	[CH3NH]- (g) → C (g) + N (g) + 4 H (g)	Δ_rH°(0 K) = 453.46 ± 2.16 kcal/mol	Ruscic CBS-n

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		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]
6		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 [5] and Ruscic and Bross[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.