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]

Dinitrogen tetraoxide

Formula: O2NNO2 (g)
CAS RN: 10544-72-6
ATcT ID: 10544-72-6*0
SMILES: O=N(=O)N(=O)=O
InChI: InChI=1S/N2O4/c3-1(4)2(5)6
InChIKey: WFPZPJSADLPSON-UHFFFAOYSA-N
Hills Formula: N2O4

2D Image:

O=N(=O)N(=O)=O
Aliases: O2NNO2; Dinitrogen tetraoxide; Dinitrogen tetroxide; Nitrogen tetraoxide; Nitrogen tetroxide; Nitrogen oxide; N2O4
Relative Molecular Mass: 92.0111 ± 0.0012

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
20.1910.90± 0.14kJ/mol

3D Image of O2NNO2 (g)

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Top contributors to the provenance of ΔfH° of O2NNO2 (g)

The 20 contributors listed below account only for 81.4% of the provenance of ΔfH° of O2NNO2 (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
22.21425.1 NO (g) → N (g) O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
22.21425.2 NO (g) → N (g) O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
13.21425.4 NO (g) → N (g) O (g) ΔrH°(0 K) = 52408 ± 10 (×1.297) cm-1Kley 1973, Miescher 1974, est unc
3.51425.3 NO (g) → N (g) O (g) ΔrH°(0 K) = 52420 ± 12 (×2.089) cm-1Miescher 1974, Huber 1979
2.91554.6 O2NNO2 (g) → 2 ONO (g) ΔrG°(342.9 K) = -3.020 ± 0.041 kJ/molBodenstein 1922, 3rd Law
2.81378.3 N2 (g) → N+ (g) N (g) ΔrH°(0 K) = 24.2880 ± 0.0009 eVTang 2005
2.31378.1 N2 (g) → N+ (g) N (g) ΔrH°(0 K) = 24.2888 ± 0.0010 eVTang 2005
2.31378.2 N2 (g) → N+ (g) N (g) ΔrH°(0 K) = 24.2883 ± 0.0010 eVTang 2005
1.81662.3 (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
1.01428.4 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.47 ± 0.56 kJ/molHarding 2008
0.81553.6 O2NNO2 (g) → 2 ONO (g) ΔrG°(304.0 K) = 3.755 ± 0.076 kJ/molHarris 1967, 3rd Law
0.81427.10 NO (g) → N (g) O (g) ΔrH°(0 K) = 149.82 ± 0.15 kcal/molKarton 2007a, Karton 2008
0.71425.6 NO (g) → N (g) O (g) ΔrH°(0 K) = 6.503 ± 0.004 (×1.719) eVBrewer 1956, Frisch 1965
0.71426.10 NO (g) → N (g) O (g) ΔrH°(0 K) = 149.78 ± 0.16 kcal/molFeller 2014
0.71891.4 HNO (g) → H (g) N (g) O (g) ΔrH°(0 K) = 823.10 ± 0.56 kJ/molHarding 2008
0.61553.4 O2NNO2 (g) → 2 ONO (g) ΔrG°(258.0 K) = 11.844 ± 0.085 kJ/molVosper 1970, 3rd Law
0.61428.2 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.74 ± 0.70 kJ/molHarding 2008
0.61440.1 1/2 N2 (g) + 1/2 O2 (g) → NO (g) ΔrH°(0 K) = 90.0 ± 0.8 kJ/molSzakacs 2011
0.61898.4 HNO (g) → H (g) NO (g) ΔrH°(0 K) = 16450 ± 10 cm-1Dixon 1981, Dixon 1984, Dixon 1996
0.51428.3 NO (g) → N (g) O (g) ΔrH°(0 K) = 626.13 ± 0.74 kJ/molHarding 2008

Top 10 species with enthalpies of formation correlated to the ΔfH° of O2NNO2 (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
97.3 Nitrogen dioxideONO (g)O=[N]=O36.87834.071± 0.066kJ/mol46.00554 ±
0.00060
10102-44-0*0
97.3 Nitric oxideNO (g)[N]=O90.63891.142± 0.066kJ/mol30.00614 ±
0.00031
10102-43-9*0
97.1 Nitrosyl ion[NO]+ (g)N#[O+]984.506984.501± 0.066kJ/mol30.00559 ±
0.00031
14452-93-8*0
94.1 Nitrosyl chlorideClNO (g)ClN=O54.47352.571± 0.069kJ/mol65.45884 ±
0.00095
2696-92-6*0
91.9 DioxohydrazineONNO (g)O=NN=O172.93171.17± 0.14kJ/mol60.01228 ±
0.00062
16824-89-8*0
91.9 DioxohydrazineONNO (g, cis)O=NN=O172.93171.17± 0.14kJ/mol60.01228 ±
0.00062
16824-89-8*2
87.8 Nitrogen sesquioxideONN(O)O (g)O=N-[N](=O)[O]90.7686.19± 0.15kJ/mol76.01168 ±
0.00091
10544-73-7*0
80.9 Nitrous acidHONO (g)N(=O)O-72.970-78.627± 0.079kJ/mol47.01348 ±
0.00061
7782-77-6*0
80.9 Nitrous acidHONO (g, trans)N(=O)O-72.970-79.113± 0.079kJ/mol47.01348 ±
0.00061
7782-77-6*1
73.2 Dinitrogen tetraoxideO2NNO2 (cr,l)O=N(=O)N(=O)=O-37.83-26.98± 0.19kJ/mol92.0111 ±
0.0012
10544-72-6*500

Most Influential reactions involving O2NNO2 (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
1.0001558.1 O2NNO2 (cr,l) → O2NNO2 (g) ΔrH°(294.30 K) = 9.11 ± 0.03 kcal/molGiauque 1938
0.5631554.6 O2NNO2 (g) → 2 ONO (g) ΔrG°(342.9 K) = -3.020 ± 0.041 kJ/molBodenstein 1922, 3rd Law
0.4271549.4 O2NNO2 (g) → [O2NNO2]+ (g) ΔrH°(0 K) = 10.497 ± 0.040 eVRuscic W1RO
0.2341550.4 [O2NNO2]- (g) → O2NNO2 (g) ΔrH°(0 K) = 2.083 ± 0.050 eVRuscic W1RO
0.1631553.6 O2NNO2 (g) → 2 ONO (g) ΔrG°(304.0 K) = 3.755 ± 0.076 kJ/molHarris 1967, 3rd Law
0.1571550.2 [O2NNO2]- (g) → O2NNO2 (g) ΔrH°(0 K) = 2.169 ± 0.061 eVRuscic G4
0.1341564.6 O2NNO2 (g) → ONONO2 (g, cis-perp) ΔrH°(0 K) = 9.72 ± 1.2 kcal/molRuscic W1RO
0.1311553.4 O2NNO2 (g) → 2 ONO (g) ΔrG°(258.0 K) = 11.844 ± 0.085 kJ/molVosper 1970, 3rd Law
0.1211563.5 O2NNO2 (g) → ONONO2 (g, trans) ΔrH°(0 K) = 6.58 ± 1.2 kcal/molRuscic W1RO
0.1151573.3 O2NNO2 (g) → ON(O2)NO (g, perp) ΔrH°(0 K) = 12.14 ± 1.2 kcal/molRuscic W1RO
0.1141564.3 O2NNO2 (g) → ONONO2 (g, cis-perp) ΔrH°(0 K) = 9.65 ± 1.3 kcal/molRuscic G4
0.1141564.5 O2NNO2 (g) → ONONO2 (g, cis-perp) ΔrH°(0 K) = 8.94 ± 1.3 kcal/molRuscic CBS-n
0.1031563.3 O2NNO2 (g) → ONONO2 (g, trans) ΔrH°(0 K) = 6.91 ± 1.3 kcal/molRuscic G4
0.0991564.2 O2NNO2 (g) → ONONO2 (g, cis-perp) ΔrH°(0 K) = 9.65 ± 1.4 kcal/molRuscic G3X
0.0981573.2 O2NNO2 (g) → ON(O2)NO (g, perp) ΔrH°(0 K) = 12.53 ± 1.3 kcal/molRuscic G4
0.0891563.2 O2NNO2 (g) → ONONO2 (g, trans) ΔrH°(0 K) = 6.79 ± 1.4 kcal/molRuscic G3X
0.0841573.1 O2NNO2 (g) → ON(O2)NO (g, perp) ΔrH°(0 K) = 11.75 ± 1.4 kcal/molRuscic G3X
0.0811550.1 [O2NNO2]- (g) → O2NNO2 (g) ΔrH°(0 K) = 2.086 ± 0.085 eVRuscic G3X
0.0791549.2 O2NNO2 (g) → [O2NNO2]+ (g) ΔrH°(0 K) = 10.439 ± 0.093 eVRuscic G3X
0.0751564.4 O2NNO2 (g) → ONONO2 (g, cis-perp) ΔrH°(0 K) = 10.71 ± 1.6 kcal/molRuscic CBS-n


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. 1.124 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.