Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Nitrogen dioxide

Formula: ONO (g)

CAS RN: 10102-44-0

ATcT ID: 10102-44-0*0

SMILES: O=[N]=O

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

InChIKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N

Hills Formula: N1O2

2D Image:

Aliases: ONO; Nitrogen dioxide; Nitrogen peroxide; Nitrogen oxide; Nitrite radical; Nitrito; NO2

Relative Molecular Mass: 46.00554 ± 0.00060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
36.872	34.065	± 0.066	kJ/mol

3D Image of ONO (g)

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

The 20 contributors listed below account only for 82.3% of the provenance of Δ_fH° of ONO (g).
A total of 45 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
23.3	1464.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
23.3	1464.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
14.5	1464.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.269) cm-1	Kley 1973, Miescher 1974, est unc
3.7	1464.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52420 ± 12 (×2.089) cm-1	Miescher 1974, Huber 1979
2.5	1417.3	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2880 ± 0.0009 eV	Tang 2005
2.0	1417.2	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2883 ± 0.0010 eV	Tang 2005
2.0	1417.1	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2888 ± 0.0010 eV	Tang 2005
1.9	1703.3	(NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l)	Δ_rH°(293.65 K) = -49.44 ± 0.06 kcal/mol	Becker 1934
1.0	1467.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.47 ± 0.56 kJ/mol	Harding 2008
0.8	1395.11	N2 (g) → 2 N (g)	Δ_rH°(0 K) = 941.14 ± 0.15 kJ/mol	Thorpe 2021
0.8	1466.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.82 ± 0.15 kcal/mol	Karton 2007a, Karton 2008
0.7	1464.6	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 6.503 ± 0.004 (×1.719) eV	Brewer 1956, Frisch 1965
0.7	1465.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.78 ± 0.16 kcal/mol	Feller 2014
0.7	1930.4	HNO (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 823.10 ± 0.56 kJ/mol	Harding 2008
0.6	1467.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.74 ± 0.70 kJ/mol	Harding 2008
0.6	1479.1	1/2 N2 (g) + 1/2 O2 (g) → NO (g)	Δ_rH°(0 K) = 90.0 ± 0.8 kJ/mol	Szakacs 2011
0.6	1937.4	HNO (g) → H (g) + NO (g)	Δ_rH°(0 K) = 16450 ± 10 cm-1	Dixon 1981, Dixon 1984, Dixon 1996
0.6	1467.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.13 ± 0.74 kJ/mol	Harding 2008
0.5	1467.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.22 ± 0.75 kJ/mol	Tajti 2004, est unc
0.5	1475.1	NO (g) + CO (g) → CO2 (g) + 1/2 N2 (g)	Δ_rH°(298.15 K) = -373.18 ± 0.66 (×1.384) kJ/mol	Frisch 1965

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
99.9	Nitric oxide	NO (g)	90.633	91.137	± 0.066	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
99.7	Nitrosyl ion	[NO]+ (g)	984.501	984.496	± 0.066	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
97.3	Dinitrogen tetraoxide	O2NNO2 (g)	20.18	10.89	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
96.5	Nitrosyl chloride	ClNO (g)	54.467	52.566	± 0.068	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
94.3	Dioxohydrazine	ONNO (g)	172.92	171.16	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
94.3	Dioxohydrazine	ONNO (g, cis)	172.92	171.16	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
90.0	Nitrogen sesquioxide	ONN(O)O (g)	90.75	86.18	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
82.9	Nitrous acid	HONO (g)	-72.977	-78.634	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*0
82.9	Nitrous acid	HONO (g, trans)	-72.977	-79.120	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*1
82.6	Nitric oxide	NO (aq, undissoc)		79.224	± 0.079	kJ/mol	30.00614 ± 0.00031	10102-43-9*1000

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
0.908	2025.1	ON(O)O (g) → O (g) + ONO (g)	Δ_rH°(0 K) = 17079 ± 15 cm-1	Johnston 1996, Davis 1993
0.899	2087.2	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rG°(283 K) = 51.5 ± 0.3 kJ/mol	Zabel 1995, Kurylo 1987, 3rd Law, est unc
0.877	1484.1	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.273 ± 0.005 eV	Ervin 1988
0.799	1556.10	ONN(O)O (g) → NO (g) + ONO (g)	Δ_rG°(300 K) = -1.84 ± 0.07 kJ/mol	Beattie 1957, 3rd Law, apud Gurvich TPIS
0.770	7193.2	CH3OH (g) + 2 ONO (g) → HON(O)O (g) + CH3ONO (g)	Δ_rG°(393.95 K) = -0.865 ± 0.105 kcal/mol	Silverwood 1967, 3rd Law
0.723	1489.7	ONO (g) → NO (g) + O (g)	Δ_rH°(0 K) = 25128.56 ± 0.03 cm-1	Michalski 2004
0.710	1977.8	NO (g) + ONO (g) + H2O (g) → 2 HONO (g)	Δ_rG°(298.15 K) = -1.44 ± 0.10 kJ/mol	Vosper 1976, 3rd Law
0.583	1483.1	ONO (g) → [ONO]+ (g)	Δ_rH°(0 K) = 77320 ± 20 cm-1	Haber 1988
0.563	1595.6	O2NNO2 (g) → 2 ONO (g)	Δ_rG°(342.9 K) = -3.020 ± 0.041 kJ/mol	Bodenstein 1922, 3rd Law
0.402	1617.1	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(298.15 K) = 12.180 ± 0.076 kcal/mol	Osthoff 2007, note unc2
0.398	1483.2	ONO (g) → [ONO]+ (g)	Δ_rH°(0 K) = 9.586 ± 0.003 eV	Jarvis 1999a
0.394	2076.1	HOONO (g, cis, cis) → OH (g) + ONO (g)	Δ_rH°(450 K) = 86.08 ± 0.54 kJ/mol	Golden 2003, Hippler 2002, 3rd Law
0.273	2012.1	2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HON(O)O (g)	Δ_rG°(371 K) = -6.04 ± 0.63 kJ/mol	Jones 1943, 3rd Law
0.260	1489.6	ONO (g) → NO (g) + O (g)	Δ_rH°(0 K) = 25128.57 ± 0.05 cm-1	Jost 1996
0.165	1581.4	ONN(OO) (g, trans) + ONO (g) → ONN(O)O (g) + N(OO) (g)	Δ_rH°(0 K) = -1.16 ± 0.9 kcal/mol	Ruscic W1RO
0.163	1594.6	O2NNO2 (g) → 2 ONO (g)	Δ_rG°(304.0 K) = 3.755 ± 0.076 kJ/mol	Harris 1967, 3rd Law
0.161	1597.3	[O2NNO2]+ (g) → ONO (g) + [ONO]+ (g)	Δ_rH°(0 K) = -8.20 ± 1.50 kcal/mol	Ruscic W1RO
0.148	2081.1	OH (g) + ONO (g) → HOONO (g)	Δ_rG°(450 K) = -22.06 ± 0.88 kJ/mol	Hippler 2002, 3rd Law
0.142	1597.2	[O2NNO2]+ (g) → ONO (g) + [ONO]+ (g)	Δ_rH°(0 K) = -6.43 ± 1.60 kcal/mol	Ruscic G4
0.140	1559.7	[ONN(O)O]- (g, vdW) → NO (g) + ONO (g)	Δ_rH°(0 K) = 2.379 ± 0.050 eV	Ruscic W1RO

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
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.