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].

Azide

Formula: [NNN]- (g)

CAS RN: 14343-69-2

ATcT ID: 14343-69-2*0

SMILES: [N]N=[N-]

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

InChIKey: IVRMZWNICZWHMI-UHFFFAOYSA-N

Hills Formula: N3-

2D Image:

Aliases: [NNN]-; Azide; Azide ion; Azide anion; Azide ion (1-); Hydrazoate ion; Hydrazoate; Hydrazoate anion; Hydrazoate ion (1-); Azidyl anion; Azidyl ion (1-); Triatomic nitrogen anion; Triatomic nitrogen ion (1-); Nitrogen trimer anion; Nitrogen trimer ion (1-); Trinitrogen anion; Trinitrogen ion (1-); NNN-

Relative Molecular Mass: 42.02077 ± 0.00021

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
193.63	190.13	± 0.91	kJ/mol

3D Image of [NNN]- (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 83.6% of the provenance of Δ_fH° of [NNN]- (g).
A total of 32 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
37.9	1442.3	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.68 ± 0.01 eV	Continetti 1991
6.1	2120.1	HNNN (g) → H (g) + NNN (g)	Δ_rH°(0 K) = 30970 ± 50 cm-1	Cook 1999
4.6	1444.9	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 290.18 ± 1.0 kcal/mol	Dixon 2004
4.2	1442.4	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.68 ± 0.03 eV	Yang 2004
3.2	1447.4	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -92.54 ± 1.2 kcal/mol	Ruscic W1RO
2.7	1447.2	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -90.86 ± 1.3 kcal/mol	Ruscic G4
2.7	1447.3	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -91.02 ± 1.3 kcal/mol	Ruscic CBS-n
2.3	1447.1	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -91.83 ± 1.4 kcal/mol	Ruscic G3X
2.0	1444.8	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 290.59 ± 1.50 kcal/mol	Ruscic W1RO
2.0	2133.1	2 [NNN]- (aq) + [I3]- (aq) → 3 N2 (g) + 3 I- (aq)	Δ_rH°(298.15 K) = -158.78 ± 0.2 kcal/mol	Gray 1956
2.0	1442.13	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.682 ± 0.043 eV	Dixon 2004
1.8	1444.7	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 290.92 ± 1.60 kcal/mol	Ruscic CBS-n
1.8	1444.4	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 292.56 ± 1.60 kcal/mol	Ruscic G4
1.6	2112.11	HNNN (g) → H (g) + 3 N (g)	Δ_rH°(0 K) = 318.06 ± 0.30 kcal/mol	Karton 2011
1.5	1444.3	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 291.68 ± 1.72 kcal/mol	Ruscic G3X
1.5	2120.2	HNNN (g) → H (g) + NNN (g)	Δ_rH°(0 K) = 30920 ± 100 cm-1	Yuan 2008
1.5	1442.12	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.687 ± 0.050 eV	Ruscic W1RO
1.3	1357.1	I2 (cr,l) + I- (aq) → [I3]- (aq)	Δ_rH°(298.15 K) = 1.338 ± 0.256 kcal/mol	Wu 1963
1.0	1442.8	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.694 ± 0.061 eV	Ruscic G4
1.0	1444.6	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 291.20 ± 2.16 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NNN]- (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
53.3	Azido radical	NNN (g)	452.38	449.79	± 0.59	kJ/mol	42.02022 ± 0.00021	12596-60-0*0
34.2	Hydrazoic acid	HNNN (g)	297.99	291.69	± 0.48	kJ/mol	43.02816 ± 0.00022	7782-79-8*0
28.2	Hydrazoic acid	HNNN (aq, undissoc)		257.70	± 0.48	kJ/mol	43.02816 ± 0.00022	7782-79-8*1000
27.6	Trinitrogen cation	[NNN]+ (g)	1519.59	1516.96	± 0.89	kJ/mol	42.01967 ± 0.00021	12185-03-4*0
26.7	Azide	[NNN]- (aq)		272.69	± 0.47	kJ/mol	42.02077 ± 0.00021	14343-69-2*800
26.7	Hydrazoic acid	HNNN (aq)		272.69	± 0.47	kJ/mol	43.02816 ± 0.00022	7782-79-8*800
25.8	Hydrazoic acid	HNNN (cr,l)		261.57	± 0.64	kJ/mol	43.02816 ± 0.00022	7782-79-8*500
19.0	Hydrazoic acid cation	[HNNN]+ (g)	1333.73	1328.06	± 0.82	kJ/mol	43.02761 ± 0.00022	58852-14-5*0
14.5	Triazirinylium ion	[N(NN)]+ (g)	1609.0	1606.1	± 1.6	kJ/mol	42.01967 ± 0.00021	92220-05-8*0
-15.8	Triiodide	[I3]- (aq)		-51.53	± 0.79	kJ/mol	380.713959 ± 0.000090	14900-04-0*800

Most Influential reactions involving [NNN]- (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
0.644	1442.3	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.68 ± 0.01 eV	Continetti 1991
0.071	1442.4	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.68 ± 0.03 eV	Yang 2004
0.047	1444.9	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 290.18 ± 1.0 kcal/mol	Dixon 2004
0.034	1442.13	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.682 ± 0.043 eV	Dixon 2004
0.034	1447.4	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -92.54 ± 1.2 kcal/mol	Ruscic W1RO
0.029	1447.2	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -90.86 ± 1.3 kcal/mol	Ruscic G4
0.029	1447.3	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -91.02 ± 1.3 kcal/mol	Ruscic CBS-n
0.025	1442.12	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.687 ± 0.050 eV	Ruscic W1RO
0.025	1447.1	[NNN]- (g) + CO (g) + O2 (g) → CO2 (g) + N2 (g) + [NO]- (g)	Δ_rH°(0 K) = -91.83 ± 1.4 kcal/mol	Ruscic G3X
0.020	1444.8	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 290.59 ± 1.50 kcal/mol	Ruscic W1RO
0.018	1444.4	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 292.56 ± 1.60 kcal/mol	Ruscic G4
0.018	1444.7	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 290.92 ± 1.60 kcal/mol	Ruscic CBS-n
0.017	1442.8	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.694 ± 0.061 eV	Ruscic G4
0.015	1444.3	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 291.68 ± 1.72 kcal/mol	Ruscic G3X
0.014	4923.1	[HC(O)O]- (g) + HNNN (g) → [NNN]- (g) + HC(O)OH (g)	Δ_rG°(298.15 K) = -1 ± 2 kcal/mol	Pellerite 1981
0.010	1444.6	[NNN]- (g) → 3 N (g)	Δ_rH°(0 K) = 291.20 ± 2.16 kcal/mol	Ruscic CBS-n
0.010	1442.2	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.76 ± 0.04 (×2) eV	Illenberger 1985
0.008	1442.7	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.687 ± 0.085 eV	Ruscic G3X
0.008	1442.11	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.663 ± 0.090 eV	Ruscic CBS-n
0.007	1442.10	[NNN]- (g) → NNN (g)	Δ_rH°(0 K) = 2.664 ± 0.092 eV	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. 1.176 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.