Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

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
36.878	34.071	± 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 82.8% of the provenance of Δ_fH° of ONO (g).
A total of 43 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
23.4	1425.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
23.4	1425.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
13.9	1425.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.297) cm-1	Kley 1973, Miescher 1974, est unc
3.7	1425.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52420 ± 12 (×2.089) cm-1	Miescher 1974, Huber 1979
3.0	1378.3	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2880 ± 0.0009 eV	Tang 2005
2.4	1378.2	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2883 ± 0.0010 eV	Tang 2005
2.4	1378.1	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2888 ± 0.0010 eV	Tang 2005
1.9	1662.3	(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	1428.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.47 ± 0.56 kJ/mol	Harding 2008
0.8	1427.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.82 ± 0.15 kcal/mol	Karton 2007a, Karton 2008
0.7	1425.6	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 6.503 ± 0.004 (×1.719) eV	Brewer 1956, Frisch 1965
0.7	1426.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.78 ± 0.16 kcal/mol	Feller 2014
0.7	1891.4	HNO (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 823.10 ± 0.56 kJ/mol	Harding 2008
0.6	1428.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.74 ± 0.70 kJ/mol	Harding 2008
0.6	1440.1	1/2 N2 (g) + 1/2 O2 (g) → NO (g)	Δ_rH°(0 K) = 90.0 ± 0.8 kJ/mol	Szakacs 2011
0.6	1898.4	HNO (g) → H (g) + NO (g)	Δ_rH°(0 K) = 16450 ± 10 cm-1	Dixon 1981, Dixon 1984, Dixon 1996
0.6	1428.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.13 ± 0.74 kJ/mol	Harding 2008
0.5	1428.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.22 ± 0.75 kJ/mol	Tajti 2004, est unc
0.5	1973.1	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
0.4	1354.11	N2 (g) → 2 N (g)	Δ_rH°(0 K) = 78678.6 ± 18.0 cm-1	Roncin 1984, note N2

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)	90.638	91.142	± 0.066	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
99.7	Nitrosyl ion	[NO]+ (g)	984.506	984.501	± 0.066	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
97.3	Dinitrogen tetraoxide	O2NNO2 (g)	20.19	10.90	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
96.6	Nitrosyl chloride	ClNO (g)	54.473	52.571	± 0.069	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
94.4	Dioxohydrazine	ONNO (g)	172.93	171.17	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
94.4	Dioxohydrazine	ONNO (g, cis)	172.93	171.17	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
90.2	Nitrogen sesquioxide	ONN(O)O (g)	90.76	86.19	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
83.1	Nitrous acid	HONO (g)	-72.970	-78.627	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*0
83.1	Nitrous acid	HONO (g, trans)	-72.970	-79.113	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*1
71.3	Dinitrogen tetraoxide	O2NNO2 (cr,l)	-37.83	-26.98	± 0.19	kJ/mol	92.0111 ± 0.0012	10544-72-6*500

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
0.910	1984.1	ON(O)O (g) → O (g) + ONO (g)	Δ_rH°(0 K) = 17079 ± 15 cm-1	Johnston 1996, Davis 1993
0.877	1444.1	[ONO]- (g) → ONO (g)	Δ_rH°(0 K) = 2.273 ± 0.005 eV	Ervin 1988
0.799	1515.10	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
0.795	6605.2	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	1449.7	ONO (g) → NO (g) + O (g)	Δ_rH°(0 K) = 25128.56 ± 0.03 cm-1	Michalski 2004
0.711	1938.8	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	1443.1	ONO (g) → [ONO]+ (g)	Δ_rH°(0 K) = 77320 ± 20 cm-1	Haber 1988
0.563	1554.6	O2NNO2 (g) → 2 ONO (g)	Δ_rG°(342.9 K) = -3.020 ± 0.041 kJ/mol	Bodenstein 1922, 3rd Law
0.415	2036.1	HOONO (g, cis, cis) → OH (g) + ONO (g)	Δ_rH°(450 K) = 86.08 ± 0.54 kJ/mol	Golden 2003, Hippler 2002, 3rd Law
0.402	1576.1	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	1443.2	ONO (g) → [ONO]+ (g)	Δ_rH°(0 K) = 9.586 ± 0.003 eV	Jarvis 1999a
0.279	1973.1	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	1449.6	ONO (g) → NO (g) + O (g)	Δ_rH°(0 K) = 25128.57 ± 0.05 cm-1	Jost 1996
0.165	1540.4	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	1553.6	O2NNO2 (g) → 2 ONO (g)	Δ_rG°(304.0 K) = 3.755 ± 0.076 kJ/mol	Harris 1967, 3rd Law
0.161	1556.3	[O2NNO2]+ (g) → ONO (g) + [ONO]+ (g)	Δ_rH°(0 K) = -8.20 ± 1.50 kcal/mol	Ruscic W1RO
0.156	2041.1	OH (g) + ONO (g) → HOONO (g)	Δ_rG°(450 K) = -22.06 ± 0.88 kJ/mol	Hippler 2002, 3rd Law
0.142	1556.2	[O2NNO2]+ (g) → ONO (g) + [ONO]+ (g)	Δ_rH°(0 K) = -6.43 ± 1.60 kcal/mol	Ruscic G4
0.140	1518.7	[ONN(O)O]- (g, vdW) → NO (g) + ONO (g)	Δ_rH°(0 K) = 2.379 ± 0.050 eV	Ruscic W1RO
0.139	6479.5	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.87 ± 0.9 kcal/mol	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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		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]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.