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].

1H-Triazirin-1-yl

Formula: N(NN) (g)

CAS RN: 912535-95-6

ATcT ID: 912535-95-6*0

SMILES: [N]1N=[N]1

InChI: InChI=1S/N3/c1-2-3-1

InChIKey: RLXSTAGCZQYHDL-UHFFFAOYSA-N

Hills Formula: N3

2D Image:

Aliases: N(NN); 1H-Triazirin-1-yl; cyclic Trinitrogen; cyc-N3

Relative Molecular Mass: 42.02022 ± 0.00021

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
586.0	584.2	± 2.0	kJ/mol

3D Image of N(NN) (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 82.8% of the provenance of Δ_fH° of N(NN) (g).
A total of 28 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
12.3	1455.7	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -31.47 ± 1.2 kcal/mol	Ruscic W1RO
10.4	1455.4	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -31.32 ± 1.3 kcal/mol	Ruscic G4
10.2	1453.6	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.594 ± 0.040 eV	Ruscic W1RO
9.0	1455.3	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -32.30 ± 1.4 kcal/mol	Ruscic G3X
6.9	1455.5	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -31.70 ± 1.6 kcal/mol	Ruscic CBS-n
6.5	1453.7	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.595 ± 0.050 eV	Mozhayskiy 2006, Babikov 2006, est unc
3.3	1455.1	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -1.35 ± 0.1 eV	Hansen 2003
3.0	1453.3	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.605 ± 0.073 eV	Ruscic G4
2.3	1458.1	N(NN) (g) + O2 (g) → N2 (g) + NO (g) + O (g)	Δ_rH°(0 K) = -59.8 ± 3 kcal/mol	Jin 2009, est unc
1.9	1455.2	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -30.1 ± 3 kcal/mol	Hansen 2005
1.9	1455.8	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -32.0 ± 3 kcal/mol	Bittererova 2002, est unc
1.9	1455.9	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -30.4 ± 3 kcal/mol	Zhang 2005a, est unc
1.9	1459.1	N(NN) (g) + H2O (g) → HN(NN) (g) + OH (g)	Δ_rH°(0 K) = 35.7 ± 3 kcal/mol	Jin 2009, est unc
1.9	1453.2	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.636 ± 0.093 eV	Ruscic G3X
1.8	1456.6	NNN (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 11.958 ± 0.040 eV	Ruscic W1RO
1.6	1453.4	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.655 ± 0.099 eV	Ruscic CBS-n
1.6	1453.1	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.6 ± 0.1 eV	Samartzis 2005, est unc
1.3	2120.1	HNNN (g) → H (g) + NNN (g)	Δ_rH°(0 K) = 30970 ± 50 cm-1	Cook 1999
1.1	1454.5	[N(NN)]+ (g) → 3 N (g)	Δ_rH°(0 K) = -47.14 ± 1.50 kcal/mol	Ruscic W1RO
1.0	1460.1	N(NN) (g) → N (g) + N2 (g)	Δ_rH°(0 K) = -32.0 ± 3 (×1.477) kcal/mol	Bittererova 2002, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of N(NN) (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
44.0	Triazirinylium ion	[N(NN)]+ (g)	1609.0	1606.1	± 1.6	kJ/mol	42.01967 ± 0.00021	92220-05-8*0
25.1	Azido radical	NNN (g)	452.38	449.79	± 0.59	kJ/mol	42.02022 ± 0.00021	12596-60-0*0
18.8	Trinitrogen cation	[NNN]+ (g)	1519.59	1516.96	± 0.89	kJ/mol	42.01967 ± 0.00021	12185-03-4*0
16.5	Hydrazoic acid	HNNN (g)	297.99	291.69	± 0.48	kJ/mol	43.02816 ± 0.00022	7782-79-8*0
13.6	Hydrazoic acid	HNNN (aq, undissoc)		257.71	± 0.48	kJ/mol	43.02816 ± 0.00022	7782-79-8*1000
13.4	Azide	[NNN]- (g)	193.63	190.12	± 0.91	kJ/mol	42.02077 ± 0.00021	14343-69-2*0
12.9	Hydrazoic acid	HNNN (aq)		272.69	± 0.47	kJ/mol	43.02816 ± 0.00022	7782-79-8*800
12.9	Azide	[NNN]- (aq)		272.69	± 0.47	kJ/mol	42.02077 ± 0.00021	14343-69-2*800
12.4	Hydrazoic acid	HNNN (cr,l)		261.57	± 0.64	kJ/mol	43.02816 ± 0.00022	7782-79-8*500
9.2	Hydrazoic acid cation	[HNNN]+ (g)	1333.73	1328.06	± 0.82	kJ/mol	43.02761 ± 0.00022	58852-14-5*0

Most Influential reactions involving N(NN) (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
0.228	1453.6	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.594 ± 0.040 eV	Ruscic W1RO
0.146	1453.7	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.595 ± 0.050 eV	Mozhayskiy 2006, Babikov 2006, est unc
0.136	1455.7	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -31.47 ± 1.2 kcal/mol	Ruscic W1RO
0.115	1455.4	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -31.32 ± 1.3 kcal/mol	Ruscic G4
0.099	1455.3	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -32.30 ± 1.4 kcal/mol	Ruscic G3X
0.076	1455.5	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -31.70 ± 1.6 kcal/mol	Ruscic CBS-n
0.068	1453.3	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.605 ± 0.073 eV	Ruscic G4
0.059	1459.1	N(NN) (g) + H2O (g) → HN(NN) (g) + OH (g)	Δ_rH°(0 K) = 35.7 ± 3 kcal/mol	Jin 2009, est unc
0.042	1453.2	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.636 ± 0.093 eV	Ruscic G3X
0.037	1453.4	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.655 ± 0.099 eV	Ruscic CBS-n
0.036	1455.1	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -1.35 ± 0.1 eV	Hansen 2003
0.036	1453.1	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.6 ± 0.1 eV	Samartzis 2005, est unc
0.023	1458.1	N(NN) (g) + O2 (g) → N2 (g) + NO (g) + O (g)	Δ_rH°(0 K) = -59.8 ± 3 kcal/mol	Jin 2009, est unc
0.021	1455.9	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -30.4 ± 3 kcal/mol	Zhang 2005a, est unc
0.021	1455.8	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -32.0 ± 3 kcal/mol	Bittererova 2002, est unc
0.021	1455.2	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -30.1 ± 3 kcal/mol	Hansen 2005
0.020	1453.5	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.468 ± 0.075 (×1.795) eV	Ruscic CBS-n
0.016	1453.8	N(NN) (g) → [N(NN)]+ (g)	Δ_rH°(0 K) = 10.47 ± 0.15 eV	Mozhayskiy 2005, Samartzis 2005, Babikov 2005, est unc
0.010	1455.6	N(NN) (g) → NNN (g)	Δ_rH°(0 K) = -36.17 ± 1.3 (×3.292) kcal/mol	Ruscic CBS-n
0.010	1460.1	N(NN) (g) → N (g) + N2 (g)	Δ_rH°(0 K) = -32.0 ± 3 (×1.477) kcal/mol	Bittererova 2002, est unc

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.