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].

Nitrato

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

CAS RN: 133057-96-2

ATcT ID: 133057-96-2*0

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

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

InChIKey: MGUAMNYNQZUFET-UHFFFAOYSA-N

Hills Formula: N1O3+

2D Image:

Aliases: [ON(O)O]+; Nitrato; Nitrato ion; Nitrato cation; Nitrato ion (1+); Nitroxylium; Nitroxylium ion; Nitroxylium cation; Nitroxylium ion (1+); Nitroxyl cation; Nitroxyl ion (1+); Nitrogen trioxide cation; Nitrogen trioxide ion (1+); Nitrogen oxide cation; Nitrogen oxide ion (1+); Trioxonitrogen cation; Trioxonitrogen ion (1+); ON(O)O+; [NO3]+; NO3+

Relative Molecular Mass: 62.00439 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1290.59	1285.88	± 0.86	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 2 contributors listed below account for 90.4% 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
72.3	2039.2	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.55 ± 0.01 eV	Wang 1997, Monks 1998, Wang 1998
18.0	2039.1	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.565 ± 0.02 eV	Monks 1994, Monks 1998, Wang 1998

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
21.1	Nitroxyl	ON(O)O (g)	79.38	74.12	± 0.19	kJ/mol	62.00494 ± 0.00090	12033-49-7*0
16.9	Nitrate	[ON(O)O]- (g)	-299.73	-306.28	± 0.22	kJ/mol	62.00549 ± 0.00090	14797-55-8*0
14.4	Dinitrogen pentoxide	O2NONO2 (g)	24.32	14.74	± 0.29	kJ/mol	108.0105 ± 0.0015	10102-03-1*0
11.1	Dinitrogen pentoxide	O2NONO2 (cr,l)		-41.15	± 0.38	kJ/mol	108.0105 ± 0.0015	10102-03-1*500
7.2	Nitrogen dioxide	ONO (g)	36.866	34.059	± 0.064	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
7.2	Nitric oxide	NO (g)	90.627	91.131	± 0.064	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
7.1	Nitrosyl ion	[NO]+ (g)	984.494	984.489	± 0.064	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
7.0	Dinitrogen tetraoxide	O2NNO2 (g)	20.17	10.88	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
6.9	Nitrosyl chloride	ClNO (g)	54.461	52.559	± 0.067	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
6.7	Dioxohydrazine	ONNO (g, cis)	172.91	171.14	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2

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
0.757	2039.2	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.55 ± 0.01 eV	Wang 1997, Monks 1998, Wang 1998
0.189	2039.1	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.565 ± 0.02 eV	Monks 1994, Monks 1998, Wang 1998
0.030	2039.11	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.53 ± 0.05 eV	Eisfeld 2002, est unc
0.014	2039.6	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.603 ± 0.073 eV	Ruscic G4
0.008	2039.5	ON(O)O (g) → [ON(O)O]+ (g)	Δ_rH°(0 K) = 12.586 ± 0.093 eV	Ruscic G3X

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.