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].

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:

O=[N]=O
Aliases: ONO; Nitrogen dioxide; Nitrogen peroxide; Nitrogen oxide; Nitrite radical; Nitrito; NO2
Relative Molecular Mass: 46.00554 ± 0.00060

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
36.86634.059± 0.064kJ/mol

3D Image of ONO (g)

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

The 20 contributors listed below account only for 82.1% of the provenance of ΔfH° of ONO (g).
A total of 46 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
22.51483.1 NO (g) → N (g) O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
22.51483.2 NO (g) → N (g) O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
16.61483.4 NO (g) → N (g) O (g) ΔrH°(0 K) = 52408 ± 10 (×1.164) cm-1Kley 1973, Miescher 1974, est unc
3.91483.3 NO (g) → N (g) O (g) ΔrH°(0 K) = 52420 ± 12 (×2) cm-1Miescher 1974, Huber 1979
2.31436.3 N2 (g) → N+ (g) N (g) ΔrH°(0 K) = 24.2880 ± 0.0009 eVTang 2005
1.91436.2 N2 (g) → N+ (g) N (g) ΔrH°(0 K) = 24.2883 ± 0.0010 eVTang 2005
1.91436.1 N2 (g) → N+ (g) N (g) ΔrH°(0 K) = 24.2888 ± 0.0010 eVTang 2005
1.81725.3 (NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l) ΔrH°(293.65 K) = -49.44 ± 0.06 kcal/molBecker 1934
1.01486.4 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.47 ± 0.56 kJ/molHarding 2008
0.81485.10 NO (g) → N (g) O (g) ΔrH°(0 K) = 149.82 ± 0.15 kcal/molKarton 2007a, Karton 2008
0.71413.11 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.14 ± 0.15 kJ/molThorpe 2021
0.71483.6 NO (g) → N (g) O (g) ΔrH°(0 K) = 6.503 ± 0.004 (×1.682) eVBrewer 1956, Frisch 1965
0.71484.10 NO (g) → N (g) O (g) ΔrH°(0 K) = 149.78 ± 0.16 kcal/molFeller 2014
0.71952.4 HNO (g) → H (g) N (g) O (g) ΔrH°(0 K) = 823.10 ± 0.56 kJ/molHarding 2008
0.61486.2 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.74 ± 0.70 kJ/molHarding 2008
0.61498.1 1/2 N2 (g) + 1/2 O2 (g) → NO (g) ΔrH°(0 K) = 90.0 ± 0.8 kJ/molSzakacs 2011
0.61959.4 HNO (g) → H (g) NO (g) ΔrH°(0 K) = 16450 ± 10 cm-1Dixon 1981, Dixon 1984, Dixon 1996
0.61437.2 [N2]+ (g) → N+ (g) N (g) ΔrH°(0 K) = 70248 ± 12 (×1.189) cm-1Hertzler 1992, Douglas 1952, Hertzler 1990, Janin 1957, est unc
0.51486.3 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.13 ± 0.74 kJ/molHarding 2008
0.51486.1 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.22 ± 0.75 kJ/molTajti 2004, est unc

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.9 Nitric oxideNO (g)[N]=O90.62791.131± 0.064kJ/mol30.00614 ±
0.00031
10102-43-9*0
99.7 Nitrosyl ion[NO]+ (g)N#[O+]984.494984.489± 0.064kJ/mol30.00559 ±
0.00031
14452-93-8*0
97.2 Dinitrogen tetraoxideO2NNO2 (g)O=N(=O)N(=O)=O20.1710.88± 0.14kJ/mol92.0111 ±
0.0012
10544-72-6*0
96.4 Nitrosyl chlorideClNO (g)ClN=O54.46152.559± 0.067kJ/mol65.45884 ±
0.00095
2696-92-6*0
94.1 DioxohydrazineONNO (g)O=NN=O172.91171.14± 0.14kJ/mol60.01228 ±
0.00062
16824-89-8*0
94.1 DioxohydrazineONNO (g, cis)O=NN=O172.91171.14± 0.14kJ/mol60.01228 ±
0.00062
16824-89-8*2
89.7 Nitrogen sesquioxideONN(O)O (g)O=N-[N](=O)[O]90.7386.17± 0.15kJ/mol76.01168 ±
0.00091
10544-73-7*0
82.4 Nitrous acidHONO (g)N(=O)O-72.986-78.643± 0.078kJ/mol47.01348 ±
0.00061
7782-77-6*0
82.4 Nitrous acidHONO (g, trans)N(=O)O-72.986-79.130± 0.078kJ/mol47.01348 ±
0.00061
7782-77-6*1
82.0 Nitric oxideNO (aq, undissoc)[N]=O79.218± 0.078kJ/mol30.00614 ±
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
0.9082047.1 ON(O)O (g) → O (g) ONO (g) ΔrH°(0 K) = 17079 ± 15 cm-1Johnston 1996, Davis 1993
0.8992109.2 HOON(O)O (g) → HOO (g) ONO (g) ΔrG°(283 K) = 51.5 ± 0.3 kJ/molZabel 1995, Kurylo 1987, 3rd Law, est unc
0.8771503.1 [ONO]- (g) → ONO (g) ΔrH°(0 K) = 2.273 ± 0.005 eVErvin 1988
0.8001575.10 ONN(O)O (g) → NO (g) ONO (g) ΔrG°(300 K) = -1.84 ± 0.07 kJ/molBeattie 1957, 3rd Law, apud Gurvich TPIS
0.7707545.2 CH3OH (g) + 2 ONO (g) → HON(O)O (g) CH3ONO (g) ΔrG°(393.95 K) = -0.865 ± 0.105 kcal/molSilverwood 1967, 3rd Law
0.7231508.7 ONO (g) → NO (g) O (g) ΔrH°(0 K) = 25128.56 ± 0.03 cm-1Michalski 2004
0.7111999.8 NO (g) ONO (g) H2O (g) → 2 HONO (g) ΔrG°(298.15 K) = -1.44 ± 0.10 kJ/molVosper 1976, 3rd Law
0.5831502.1 ONO (g) → [ONO]+ (g) ΔrH°(0 K) = 77320 ± 20 cm-1Haber 1988
0.5621614.6 O2NNO2 (g) → 2 ONO (g) ΔrG°(342.9 K) = -3.020 ± 0.041 kJ/molBodenstein 1922, 3rd Law
0.4021636.1 O2NONO2 (g) → ONO (g) ON(O)O (g) ΔrG°(298.15 K) = 12.180 ± 0.076 kcal/molOsthoff 2007, note unc2
0.3981502.2 ONO (g) → [ONO]+ (g) ΔrH°(0 K) = 9.586 ± 0.003 eVJarvis 1999a
0.3942098.1 HOONO (g, cis, cis) → OH (g) ONO (g) ΔrH°(450 K) = 86.08 ± 0.54 kJ/molGolden 2003, Hippler 2002, 3rd Law
0.2712034.1 ONO (g) + 1/2 O2 (g) H2O (g) → 2 HON(O)O (g) ΔrG°(371 K) = -6.04 ± 0.63 kJ/molJones 1943, 3rd Law
0.2601508.6 ONO (g) → NO (g) O (g) ΔrH°(0 K) = 25128.57 ± 0.05 cm-1Jost 1996
0.1651600.4 ONN(OO) (g, trans) ONO (g) → ONN(O)O (g) N(OO) (g) ΔrH°(0 K) = -1.16 ± 0.9 kcal/molRuscic W1RO
0.1631613.6 O2NNO2 (g) → 2 ONO (g) ΔrG°(304.0 K) = 3.755 ± 0.076 kJ/molHarris 1967, 3rd Law
0.1611616.3 [O2NNO2]+ (g) → ONO (g) [ONO]+ (g) ΔrH°(0 K) = -8.20 ± 1.50 kcal/molRuscic W1RO
0.1482103.1 OH (g) ONO (g) → HOONO (g) ΔrG°(450 K) = -22.06 ± 0.88 kJ/molHippler 2002, 3rd Law
0.1421616.2 [O2NNO2]+ (g) → ONO (g) [ONO]+ (g) ΔrH°(0 K) = -6.43 ± 1.60 kcal/molRuscic G4
0.1401578.7 [ONN(O)O]- (g, vdW) → NO (g) ONO (g) ΔrH°(0 K) = 2.379 ± 0.050 eVRuscic 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 21st 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.