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].

Nitrate

Formula: [ON(O)O]- (g)

CAS RN: 14797-55-8

ATcT ID: 14797-55-8*0

SMILES: O=[N+]([O-])[O-]

InChI: InChI=1S/NO3/c2-1(3)4/q-1

InChIKey: NHNBFGGVMKEFGY-UHFFFAOYSA-N

Hills Formula: N1O3-

2D Image:

Aliases: [ON(O)O]-; Nitrate; Nitrate ion; Nitrate anion; Nitrate ion (1-); Nitroxyl anion; Nitroxyl ion (1-); Nitrogen trioxide anion; Nitrogen trioxide ion (1-); Nitrogen oxide anion; Nitrogen oxide ion (1-); Trioxonitrogen anion; Trioxonitrogen ion (1-); ON(O)O-; [NO3]-; NO3-

Relative Molecular Mass: 62.00549 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-299.73	-306.28	± 0.22	kJ/mol

3D Image of [ON(O)O]- (g)

spin ON spin OFF

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

The 6 contributors listed below account for 91.1% of the provenance of Δ_fH° of [ON(O)O]- (g).

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
50.8	2047.1	ON(O)O (g) → O (g) + ONO (g)	Δ_rH°(0 K) = 17079 ± 15 cm-1	Johnston 1996, Davis 1993
30.3	2040.1	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.9289 ± 0.0014 eV	Babin 2020, Neumark 2023
4.7	2049.2	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(391 K) = -1.03 ± 0.21 kcal/mol	Davidson 1977, 2nd Law
1.7	2049.1	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(0 K) = -0.045 ± 0.015 eV	Ferguson 1972b
1.7	1483.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
1.7	1483.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [ON(O)O]- (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
80.0	Nitroxyl	ON(O)O (g)	79.38	74.12	± 0.19	kJ/mol	62.00494 ± 0.00090	12033-49-7*0
54.9	Dinitrogen pentoxide	O2NONO2 (g)	24.32	14.74	± 0.29	kJ/mol	108.0105 ± 0.0015	10102-03-1*0
42.4	Dinitrogen pentoxide	O2NONO2 (cr,l)		-41.15	± 0.38	kJ/mol	108.0105 ± 0.0015	10102-03-1*500
27.8	Nitrogen dioxide	ONO (g)	36.866	34.059	± 0.064	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
27.7	Nitric oxide	NO (g)	90.627	91.131	± 0.064	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
27.7	Nitrosyl ion	[NO]+ (g)	984.494	984.489	± 0.064	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
27.0	Dinitrogen tetraoxide	O2NNO2 (g)	20.17	10.88	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
26.8	Nitrosyl chloride	ClNO (g)	54.461	52.559	± 0.067	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
26.1	Dioxohydrazine	ONNO (g, cis)	172.91	171.14	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
26.1	Dioxohydrazine	ONNO (g)	172.91	171.14	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0

Most Influential reactions involving [ON(O)O]- (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
0.954	2040.1	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.9289 ± 0.0014 eV	Babin 2020, Neumark 2023
0.096	2049.2	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(391 K) = -1.03 ± 0.21 kcal/mol	Davidson 1977, 2nd Law
0.035	2049.1	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(0 K) = -0.045 ± 0.015 eV	Ferguson 1972b
0.009	2049.3	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rG°(391 K) = 0.76 ± 0.45 (×1.477) kcal/mol	Davidson 1977, 3rd Law
0.009	2040.2	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.937 ± 0.014 eV	Weaver 1991, Neumark 2023
0.004	2046.8	HON(O)O (g) → H+ (g) + [ON(O)O]- (g)	Δ_rH°(0 K) = 323.57 ± 0.90 kcal/mol	Ruscic W1RO
0.004	2048.1	[ON(O)O]- (g) + NO (g) → [ONO]- (g) + ONO (g)	Δ_rG°(300 K) = 12.13 ± 1.75 kcal/mol	McFarland 1972, Parkes 1972, Fehsenfeld 1969, note unc4
0.002	2040.3	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.92 ± 0.03 eV	Wang 2002
0.001	2046.7	HON(O)O (g) → H+ (g) + [ON(O)O]- (g)	Δ_rH°(0 K) = 323.02 ± 1.7 kcal/mol	Ruscic CBS-n
0.001	2042.8	[ON(O)O]- (g) → N (g) + 3 O (g)	Δ_rH°(0 K) = 361.02 ± 1.50 kcal/mol	Ruscic W1RO
0.000	2046.4	HON(O)O (g) → H+ (g) + [ON(O)O]- (g)	Δ_rH°(0 K) = 323.19 ± 2.00 kcal/mol	Ruscic G4
0.000	2042.3	[ON(O)O]- (g) → N (g) + 3 O (g)	Δ_rH°(0 K) = 362.71 ± 1.72 kcal/mol	Ruscic G3X
0.000	2046.6	HON(O)O (g) → H+ (g) + [ON(O)O]- (g)	Δ_rH°(0 K) = 322.25 ± 2.30 kcal/mol	Ruscic CBS-n
0.000	2042.4	[ON(O)O]- (g) → N (g) + 3 O (g)	Δ_rH°(0 K) = 363.06 ± 1.60 (×1.242) kcal/mol	Ruscic G4
0.000	2046.3	HON(O)O (g) → H+ (g) + [ON(O)O]- (g)	Δ_rH°(0 K) = 323.34 ± 2.42 kcal/mol	Ruscic G3X
0.000	2040.13	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.987 ± 0.050 (×1.164) eV	Ruscic W1RO
0.000	2040.9	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.965 ± 0.061 eV	Ruscic G4
0.000	2040.5	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 374 ± 8 kJ/mol	Buchelnikova 1958
0.000	2040.8	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.972 ± 0.085 eV	Ruscic G3X
0.000	2040.4	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(298.15 K) = 89.7 ± 2.0 kcal/mol	Yamdagni 1974, 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. 1.176 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.