Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Nitrite

Formula: [ONO]- (g)

CAS RN: 14797-65-0

ATcT ID: 14797-65-0*0

SMILES: O=[N-]=O

InChI: InChI=1S/NO2/c2-1-3/q-1

InChIKey: KYHRXPHIUFTLNH-UHFFFAOYSA-N

Hills Formula: N1O2-

2D Image:

Aliases: [ONO]-; Nitrite; Nitrite anion; Nitrite ion (1-); Nitrite ion; Nitrogen dioxide anion; Nitrogen dioxide ion (1-); [NO2]-; NO2-; ONO-

Relative Molecular Mass: 46.00609 ± 0.00060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-182.63	-185.43	± 0.46	kJ/mol

3D Image of [ONO]- (g)

spin ON spin OFF

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

The 3 contributors listed below account for 90.3% of the provenance of Δ_fH° of [ONO]- (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
86.0	1489.1	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.273 ± 0.005 eV	Ervin 1988
3.4	1489.2	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.275 ± 0.025 eV	Woo 1981
0.8	1489.11	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.287 ± 0.050 eV	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [ONO]- (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
14.1	Peroxyimidogen anion	[NOO]- (g)	165.0	162.7	± 1.7	kJ/mol	46.00609 ± 0.00060	60488-31-5*0
13.4	Nitrogen dioxide	ONO (g)	36.867	34.060	± 0.065	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
13.4	Nitric oxide	NO (g)	90.628	91.132	± 0.065	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
13.4	Nitrosyl ion	[NO]+ (g)	984.496	984.490	± 0.065	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
13.3	Dioxaziridinyl anion	[N(OO)]- (g)	295.9	293.4	± 1.7	kJ/mol	46.00609 ± 0.00060	66252-31-1*0
13.1	Dinitrogen tetraoxide	O2NNO2 (g)	20.17	10.88	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
13.0	Nitrosyl chloride	ClNO (g)	54.462	52.560	± 0.067	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
12.7	Dioxohydrazine	ONNO (g, cis)	172.91	171.15	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
12.7	Dioxohydrazine	ONNO (g)	172.91	171.15	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
12.1	Nitrogen sesquioxide	ONN(O)O (g)	90.74	86.17	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0

Most Influential reactions involving [ONO]- (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
0.877	1489.1	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.273 ± 0.005 eV	Ervin 1988
0.102	1508.8	[ONO]- (g) → [N(OO)]- (g)	Δ_rH°(0 K) = 114.46 ± 1.2 kcal/mol	Ruscic W1RO
0.094	1518.7	[ONO]- (g) → [NOO]- (g)	Δ_rH°(0 K) = 82.56 ± 1.3 kcal/mol	Ruscic CBS-n
0.094	1518.4	[ONO]- (g) → [NOO]- (g)	Δ_rH°(0 K) = 83.62 ± 1.3 kcal/mol	Ruscic G4
0.087	1508.4	[ONO]- (g) → [N(OO)]- (g)	Δ_rH°(0 K) = 115.05 ± 1.3 kcal/mol	Ruscic G4
0.087	1508.7	[ONO]- (g) → [N(OO)]- (g)	Δ_rH°(0 K) = 113.82 ± 1.3 kcal/mol	Ruscic CBS-n
0.081	1518.3	[ONO]- (g) → [NOO]- (g)	Δ_rH°(0 K) = 82.23 ± 1.4 kcal/mol	Ruscic G3X
0.078	1518.8	[ONO]- (g) → [NOO]- (g)	Δ_rH°(0 K) = 84.50 ± 1.2 (×1.189) kcal/mol	Ruscic W1RO
0.075	1508.3	[ONO]- (g) → [N(OO)]- (g)	Δ_rH°(0 K) = 115.59 ± 1.4 kcal/mol	Ruscic G3X
0.062	1518.6	[ONO]- (g) → [NOO]- (g)	Δ_rH°(0 K) = 83.72 ± 1.6 kcal/mol	Ruscic CBS-n
0.035	1489.2	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.275 ± 0.025 eV	Woo 1981
0.022	2022.1	[HON(O)O]- (g) → OH (g) + [ONO]- (g)	Δ_rH°(293 K) = 0.43 ± 0.17 eV	Paulson 1982
0.008	1489.11	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.287 ± 0.050 eV	Ruscic W1RO
0.006	6809.1	C6H5 (g) + [ONO]- (g) → [C6H5]- (g) + ONO (g)	Δ_rH°(0 K) = 1.1 ± 0.1 eV	Hacaloglu 1993
0.005	1489.7	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.294 ± 0.061 eV	Ruscic G4
0.005	1491.8	[ONO]- (g) → N (g) + 2 O (g)	Δ_rH°(0 K) = 273.59 ± 1.50 kcal/mol	Ruscic W1RO
0.004	2034.1	[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
0.004	1491.7	[ONO]- (g) → N (g) + 2 O (g)	Δ_rH°(0 K) = 274.31 ± 1.60 kcal/mol	Ruscic CBS-n
0.004	1491.4	[ONO]- (g) → N (g) + 2 O (g)	Δ_rH°(0 K) = 275.72 ± 1.60 (×1.022) kcal/mol	Ruscic G4
0.004	1491.3	[ONO]- (g) → N (g) + 2 O (g)	Δ_rH°(0 K) = 275.28 ± 1.72 kcal/mol	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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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 [6] and Ruscic and Bross[7]).
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.