Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Dimethylamidogen

Formula: (CH3)2N (g)

CAS RN: 15337-44-7

ATcT ID: 15337-44-7*0

SMILES: C[N]C

InChI: InChI=1S/C2H6N/c1-3-2/h1-2H3

InChIKey: MAUMSNABMVEOGP-UHFFFAOYSA-N

Hills Formula: C2H6N1

2D Image:

Aliases: (CH3)2N; Dimethylamidogen; Dimethylamino; Dimethylamine radical; Dimethylamino radical; Dimethylaminyl radical; CH3NCH3; N(CH3)2

Relative Molecular Mass: 44.0758 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
175.04	157.70	± 0.92	kJ/mol

3D Image of (CH3)2N (g)

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Top contributors to the provenance of Δ_fH° of (CH3)2N (g)

The 20 contributors listed below account only for 56.7% of the provenance of Δ_fH° of (CH3)2N (g).
A total of 96 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
14.7	5412.7	(CH3)2NH (g) → (CH3)2N (g) + H (g)	Δ_rH°(0 K) = 387.21 ± 2.0 kJ/mol	Klippenstein 2017
10.1	9122.6	CH2CH2NH2 (g) → (CH3)2N (g)	Δ_rH°(0 K) = 1.46 ± 2.00 kJ/mol	Klippenstein 2017
2.1	5406.5	(CH3)2N (g) → 2 C (g) + 6 H (g) + N (g)	Δ_rH°(0 K) = 721.07 ± 1.50 kcal/mol	Ruscic W1RO
2.0	5416.5	(CH3)2N (g) → CH3NHCH2 (g)	Δ_rH°(0 K) = -1.66 ± 1.2 kcal/mol	Ruscic W1RO
1.9	5412.6	(CH3)2NH (g) → (CH3)2N (g) + H (g)	Δ_rH°(0 K) = 387.1 ± 5.5 kJ/mol	OReilly 2011
1.9	5583.5	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = 0.05 ± 0.85 kcal/mol	Ruscic W1RO
1.9	5407.5	(CH3)2N (g) → [(CH3)2N]+ (g)	Δ_rH°(0 K) = 8.980 ± 0.040 eV	Ruscic W1RO
1.8	5406.2	(CH3)2N (g) → 2 C (g) + 6 H (g) + N (g)	Δ_rH°(0 K) = 720.95 ± 1.60 kcal/mol	Ruscic G4
1.8	5406.4	(CH3)2N (g) → 2 C (g) + 6 H (g) + N (g)	Δ_rH°(0 K) = 720.95 ± 1.60 kcal/mol	Ruscic CBS-n
1.7	5416.2	(CH3)2N (g) → CH3NHCH2 (g)	Δ_rH°(0 K) = -1.13 ± 1.3 kcal/mol	Ruscic G4
1.7	5416.4	(CH3)2N (g) → CH3NHCH2 (g)	Δ_rH°(0 K) = -1.59 ± 1.3 kcal/mol	Ruscic CBS-n
1.7	5583.2	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = 0.08 ± 0.90 kcal/mol	Ruscic G4
1.7	5583.4	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = -0.07 ± 0.90 kcal/mol	Ruscic CBS-n
1.7	5583.1	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = -0.06 ± 0.90 kcal/mol	Ruscic G3X
1.6	5410.5	[(CH3)2N]- (g) → 2 C (g) + N (g) + 6 H (g)	Δ_rH°(0 K) = 733.16 ± 1.50 kcal/mol	Ruscic W1RO
1.6	5406.1	(CH3)2N (g) → 2 C (g) + 6 H (g) + N (g)	Δ_rH°(0 K) = 720.21 ± 1.72 kcal/mol	Ruscic G3X
1.6	9122.5	CH2CH2NH2 (g) → (CH3)2N (g)	Δ_rH°(0 K) = 0.57 ± 1.2 kcal/mol	Ruscic W1RO
1.5	5416.1	(CH3)2N (g) → CH3NHCH2 (g)	Δ_rH°(0 K) = -1.08 ± 1.4 kcal/mol	Ruscic G3X
1.4	5412.5	(CH3)2NH (g) → (CH3)2N (g) + H (g)	Δ_rH°(0 K) = 92.68 ± 1.50 kcal/mol	Ruscic W1RO
1.4	5410.4	[(CH3)2N]- (g) → 2 C (g) + N (g) + 6 H (g)	Δ_rH°(0 K) = 733.61 ± 1.60 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (CH3)2N (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
61.0	Dimethylamide	[(CH3)2N]- (g)	123.1	104.7	± 1.4	kJ/mol	44.0763 ± 0.0017	34285-60-4*0
34.4	2-Aminoethyl	CH2CH2NH2 (g)	174.45	157.99	± 0.83	kJ/mol	44.0758 ± 0.0017	4422-53-1*0
32.5	Dimethylamine	(CH3)2NH (g)	4.63	-17.01	± 0.47	kJ/mol	45.0837 ± 0.0017	124-40-3*0
27.6	(Methylamino)methyl	CH3NHCH2 (g)	168.77	152.32	± 0.71	kJ/mol	44.0758 ± 0.0017	31277-24-4*0
23.6	1-Aziridinyl	N(CH2CH2) (g)	314.0	301.8	± 1.4	kJ/mol	42.0599 ± 0.0016	23838-09-7*0
23.2	Dimethylamine	(CH3)2NH (l)		-42.63	± 0.58	kJ/mol	45.0837 ± 0.0017	124-40-3*500
22.5	Dimethylaminylium	[(CH3)2N]+ (g)	1040.9	1025.5	± 1.8	kJ/mol	44.0752 ± 0.0017	49784-85-2*0
19.6	Ethylamine	CH3CH2NH2 (g)	-28.05	-49.83	± 0.45	kJ/mol	45.0837 ± 0.0017	75-04-7*0
19.0	Trimethylamine	(CH3)3N (g)	2.64	-26.21	± 0.79	kJ/mol	59.1103 ± 0.0025	75-50-3*0
18.6	1-Aminoethyl	CH3CHNH2 (g)	133.33	116.55	± 0.94	kJ/mol	44.0758 ± 0.0017	30208-36-7*0

Most Influential reactions involving (CH3)2N (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
0.250	9122.6	CH2CH2NH2 (g) → (CH3)2N (g)	Δ_rH°(0 K) = 1.46 ± 2.00 kJ/mol	Klippenstein 2017
0.206	5407.5	(CH3)2N (g) → [(CH3)2N]+ (g)	Δ_rH°(0 K) = 8.980 ± 0.040 eV	Ruscic W1RO
0.196	5412.7	(CH3)2NH (g) → (CH3)2N (g) + H (g)	Δ_rH°(0 K) = 387.21 ± 2.0 kJ/mol	Klippenstein 2017
0.193	5414.5	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.232 ± 0.025 eV	Ruscic W1RO
0.134	5414.2	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.226 ± 0.030 eV	Ruscic G4
0.118	5415.1	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.072 ± 0.034 eV	Radisic 2002
0.106	5583.5	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = 0.05 ± 0.85 kcal/mol	Ruscic W1RO
0.099	5408.1	[(CH3)2N]- (g) → (CH3)2N (g)	Δ_rH°(0 K) = 0.504 ± 0.030 (×1.164) eV	Radisic 2002
0.095	5583.4	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = -0.07 ± 0.90 kcal/mol	Ruscic CBS-n
0.095	5583.1	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = -0.06 ± 0.90 kcal/mol	Ruscic G3X
0.095	5583.2	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = 0.08 ± 0.90 kcal/mol	Ruscic G4
0.085	5415.6	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.079 ± 0.040 eV	Ruscic W1RO
0.077	5583.3	NH(CH2CH2) (g) + (CH3)2N (g) → N(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = 0.01 ± 1.00 kcal/mol	Ruscic CBS-n
0.062	5407.2	(CH3)2N (g) → [(CH3)2N]+ (g)	Δ_rH°(0 K) = 8.991 ± 0.073 eV	Ruscic G4
0.059	5414.4	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.216 ± 0.045 eV	Ruscic CBS-n
0.058	5407.4	(CH3)2N (g) → [(CH3)2N]+ (g)	Δ_rH°(0 K) = 8.959 ± 0.075 eV	Ruscic CBS-n
0.055	5415.3	[(CH3)2N]- (g) + CH3NH (g) → (CH3)2N (g) + [CH3NH]- (g)	Δ_rH°(0 K) = 0.098 ± 0.050 eV	Ruscic G4
0.048	5408.6	[(CH3)2N]- (g) → (CH3)2N (g)	Δ_rH°(0 K) = 0.524 ± 0.050 eV	Ruscic W1RO
0.039	9122.5	CH2CH2NH2 (g) → (CH3)2N (g)	Δ_rH°(0 K) = 0.57 ± 1.2 kcal/mol	Ruscic W1RO
0.039	5416.5	(CH3)2N (g) → CH3NHCH2 (g)	Δ_rH°(0 K) = -1.66 ± 1.2 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.