Selected ATcT [1, 2] enthalpy of formation based on version 1.122d of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Methyl nitriteCH3ONO (g, cis-trans equilib)CON=O-55.58-66.25± 0.45kJ/mol61.0401 ±
0.0010		624-91-9*0

Representative Geometry of CH3ONO (g, cis-trans equilib)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of CH3ONO (g, cis-trans equilib)

The 20 contributors listed below account only for 87.6% of the provenance of ΔfH° of CH3ONO (g, cis-trans equilib).
A total of 25 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
59.54723.2 CH3OH (g) + 2 ONO (g) → HNO3 (g) + CH3ONO (g, cis-trans equilib) ΔrG°(393.95 K) = -0.865 ± 0.105 kcal/molSilverwood 1967, 3rd Law
4.64723.1 CH3OH (g) + 2 ONO (g) → HNO3 (g) + CH3ONO (g, cis-trans equilib) ΔrH°(393.95 K) = -15.808 ± 0.376 kcal/molSilverwood 1967, 2nd Law
3.41636.1 2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HNO3 (g) ΔrG°(371 K) = -6.04 ± 0.63 kJ/molJones 1943, 3rd Law
3.32333.2 CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -182.72 ± 0.05 kcal/molRossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion
2.31408.3 (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
1.31635.1 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g) ΔrH°(293.1 K) = -8.95 ± 0.24 kcal/molForsythe 1942, Chambers 1937, Wilson 1940, apud Gurvich TPIS
1.34729.1 C (graphite) + 3/2 H2 (g) + O2 (g) + 1/2 N2 (g) → CH3ONO (cr,l) ΔrH°(298.15 K) = -20.329 ± 0.5 (×1.834) kcal/molBaldrey 1958, Gray 1958, note unc2
1.24727.5 CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans) ΔrH°(0 K) = 7.30 ± 0.85 kcal/molRuscic W1RO
1.14722.1 2 CH3ONO (g, cis-trans equilib) + 3/2 O2 (g) → 2 CO2 (g) + 3 H2O (l) + N2 (g) ΔrH°(298.15 K) = -359.4 ± 1.6 (×1.242) kcal/molGeiseler 1961
1.14727.1 CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans) ΔrH°(0 K) = 7.52 ± 0.90 kcal/molRuscic G3X
1.14727.4 CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans) ΔrH°(0 K) = 7.48 ± 0.90 kcal/molRuscic CBS-n
1.14727.2 CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans) ΔrH°(0 K) = 7.02 ± 0.90 kcal/molRuscic G4
0.94727.3 CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans) ΔrH°(0 K) = 7.52 ± 1.0 kcal/molRuscic CBS-n
0.81635.4 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g) ΔrG°(298.15 K) = 10.33 ± 1.08 (×1.164) kJ/molChambers 1937, 3rd Law
0.74725.5 CH3ONO (g, cis) → CH3N(O)O (g) ΔrH°(0 K) = -1.91 ± 1.2 kcal/molRuscic W1RO
0.71189.1 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
0.71189.2 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
0.64725.4 CH3ONO (g, cis) → CH3N(O)O (g) ΔrH°(0 K) = -1.86 ± 1.3 kcal/molRuscic CBS-n
0.64725.2 CH3ONO (g, cis) → CH3N(O)O (g) ΔrH°(0 K) = -2.33 ± 1.3 kcal/molRuscic G4
0.51189.4 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52408 ± 10 (×1.114) cm-1Kley 1973, Miescher 1974, est unc

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH3ONO (g, cis-trans equilib)

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
100.0 Methyl nitriteCH3ONO (g, cis)CON=O-55.58-67.36± 0.45kJ/mol61.0401 ±
0.0010		624-91-9*2
80.0 Methyl nitriteCH3ONO (cr,l)CON=O-88.82± 0.56kJ/mol61.0401 ±
0.0010		624-91-9*500
50.3 Methyl nitriteCH3ONO (g, trans)CON=O-52.46-64.42± 0.90kJ/mol61.0401 ±
0.0010		624-91-9*1
28.0 MethanolCH3OH (g)CO-189.95-200.84± 0.15kJ/mol32.04186 ±
0.00090		67-56-1*0
27.4 MethanolCH3OH (l)CO-235.20-238.53± 0.15kJ/mol32.04186 ±
0.00090		67-56-1*500
-22.2 Nitric acidHNO3 (aq, 3 H2O)O[N+](=O)[O-]-197.76± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*805
-22.2 Nitric acidHNO3 (aq)O[N+](=O)[O-]-206.63± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*800
-22.2 Nitrate[NO3]- (aq)O=[N+]([O-])[O-]-206.63± 0.18kJ/mol62.00549 ±
0.00090		14797-55-8*800
-22.4 Nitric acidHNO3 (cr,l)O[N+](=O)[O-]-179.01-173.29± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*500
-26.7 Nitric acidHNO3 (g)O[N+](=O)[O-]-124.49-134.20± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*0

Most Influential reactions involving CH3ONO (g, cis-trans equilib)

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
1.0004721.1 CH3ONO (g, cis-trans equilib) → CH3ONO (g, cis) ΔrH°(0 K) = 0 ± 0 cm-1Ruscic G3X, Ruscic CBS-n, Ruscic W1RO, Ruscic G4
0.9924728.1 CH3ONO (cr,l) → CH3ONO (g, cis-trans equilib) ΔrH°(298.15 K) = 5.40 ± 0.08 kcal/molBaldrey 1958, Gray 1958, note unc2
0.8154723.2 CH3OH (g) + 2 ONO (g) → HNO3 (g) + CH3ONO (g, cis-trans equilib) ΔrG°(393.95 K) = -0.865 ± 0.105 kcal/molSilverwood 1967, 3rd Law
0.0634723.1 CH3OH (g) + 2 ONO (g) → HNO3 (g) + CH3ONO (g, cis-trans equilib) ΔrH°(393.95 K) = -15.808 ± 0.376 kcal/molSilverwood 1967, 2nd Law
0.0114722.1 2 CH3ONO (g, cis-trans equilib) + 3/2 O2 (g) → 2 CO2 (g) + 3 H2O (l) + N2 (g) ΔrH°(298.15 K) = -359.4 ± 1.6 (×1.242) kcal/molGeiseler 1961
References (for your convenience, also available in RIS and BibTex format)
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. 1.122d of the Thermochemical Network, Argonne National Laboratory (2018); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
6   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
7   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]
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 [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.