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
Nitric acidHNO3 (g)O[N+](=O)[O-]-124.49-134.20± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*0

Representative Geometry of HNO3 (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of HNO3 (g)

The 20 contributors listed below account only for 89.1% of the provenance of ΔfH° of HNO3 (g).
A total of 23 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
29.01408.3 (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
25.11636.1 2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HNO3 (g) ΔrG°(371 K) = -6.04 ± 0.63 kJ/molJones 1943, 3rd Law
9.91635.1 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
6.31635.4 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
3.31660.1 HNO3 (cr,l) → HNO3 (g) ΔrH°(293.15 K) = 9.426 ± 0.030 kcal/molWilson 1940, est unc
2.21635.3 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g) ΔrH°(298.15 K) = -9.124 ± 0.5 kcal/molForsythe 1942, Chambers 1937, est unc
2.21635.2 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g) ΔrH°(298.15 K) = -9.184 ± 0.5 kcal/molForsythe 1942, est unc
1.61665.1 2 NO (g) + 3/2 O2 (g) + H2O (cr,l) → 2 HNO3 (aq) ΔrH°(298.15 K) = -74.05 ± 0.5 kcal/molForsythe 1942, est unc
1.21189.1 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
1.21189.2 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
1.11660.4 HNO3 (cr,l) → HNO3 (g) ΔrH°(298.15 K) = 9.331 ± 0.05 kcal/molNBS Tables 1989, est unc
0.91189.4 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52408 ± 10 (×1.114) cm-1Kley 1973, Miescher 1974, est unc
0.9118.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.61642.1 [NO3]- (g) → NO3 (g) ΔrH°(0 K) = 3.937 ± 0.014 eVWeaver 1991
0.61328.6 O2NONO2 (g) + H2O (g) → 2 HNO3 (g) ΔrH°(0 K) = -8.68 ± 0.9 kcal/molRuscic W1RO
0.61635.6 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g) ΔrG°(298.15 K) = 7.6 ± 1.2 (×3.364) kJ/molAbel 1930, 3rd Law, note unc5
0.51328.3 O2NONO2 (g) + H2O (g) → 2 HNO3 (g) ΔrH°(0 K) = -7.50 ± 1.0 kcal/molRuscic G4
0.41403.1 NH3 (g) → NH3 (aq, undissoc) ΔrH°(298.15 K) = -8.448 ± 0.015 kcal/molVanderzee 1972
0.31328.5 O2NONO2 (g) + H2O (g) → 2 HNO3 (g) ΔrH°(0 K) = -7.96 ± 1.3 kcal/molRuscic CBS-n
0.31415.2 (NH4)NO3 (cr,l) → [NH4]+ (aq) + [NO3]- (aq) ΔrH°(298.15 K) = 25.544 ± 0.030 kJ/molVanderzee 1980, Vanderzee 1980a, as quoted by CODATA Key Vals

Top 10 species with enthalpies of formation correlated to the ΔfH° of HNO3 (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
85.3 Nitric acidHNO3 (cr,l)O[N+](=O)[O-]-179.01-173.29± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*500
84.4 Nitric acidHNO3 (aq)O[N+](=O)[O-]-206.63± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*800
84.4 Nitrate[NO3]- (aq)O=[N+]([O-])[O-]-206.63± 0.18kJ/mol62.00549 ±
0.00090		14797-55-8*800
84.3 Nitric acidHNO3 (aq, 3 H2O)O[N+](=O)[O-]-197.76± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*805
84.0 Nitric acidHNO3 (aq, 1000 H2O)O[N+](=O)[O-]-206.31± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*839
84.0 Nitric acidHNO3 (aq, 1 H2O)O[N+](=O)[O-]-186.85± 0.18kJ/mol63.01288 ±
0.00091		7697-37-2*801
83.4 Nitric acid monohydrateHNO3(H2O) (cr,l)O[N+](=O)[O-].O-479.18-472.68± 0.19kJ/mol81.0282 ±
0.0012		13444-82-1*500
79.6 Ammonium nitrate(NH4)NO3 (cr,l)[NH4+].O=[N+]([O-])[O-]-350.29-365.25± 0.18kJ/mol80.04344 ±
0.00095		6484-52-2*500
78.7 Nitric acid trihydrateHNO3(H2O)3 (cr,l)O[N+](=O)[O-].O.O.O-1062.12-1055.27± 0.21kJ/mol117.0587 ±
0.0019		13444-83-2*500
-26.7 Methyl nitriteCH3ONO (g, cis-trans equilib)CON=O-55.58-66.25± 0.45kJ/mol61.0401 ±
0.0010		624-91-9*0

Most Influential reactions involving HNO3 (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
0.8154723.2 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
0.5841660.1 HNO3 (cr,l) → HNO3 (g) ΔrH°(293.15 K) = 9.426 ± 0.030 kcal/molWilson 1940, est unc
0.4791629.1 HNO3 (g) → [HNO3]+ (g) ΔrH°(0 K) = 11.95 ± 0.01 eVLloyd 1975, Ames 1976
0.4791629.2 HNO3 (g) → [HNO3]+ (g) ΔrH°(0 K) = 11.96 ± 0.01 eVFrost 1975
0.4551648.2 [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g) ΔrH°(391 K) = -1.03 ± 0.21 kcal/molDavidson 1977, 2nd Law
0.2921636.1 2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HNO3 (g) ΔrG°(371 K) = -6.04 ± 0.63 kJ/molJones 1943, 3rd Law
0.2101660.4 HNO3 (cr,l) → HNO3 (g) ΔrH°(298.15 K) = 9.331 ± 0.05 kcal/molNBS Tables 1989, est unc
0.1671648.1 [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g) ΔrH°(0 K) = -0.045 ± 0.015 eVFerguson 1972b
0.1551630.2 [HNO3]- (g) → HNO3 (g) ΔrH°(0 K) = 0.707 ± 0.082 eVRuscic G3B3
0.1441630.3 [HNO3]- (g) → HNO3 (g) ΔrH°(0 K) = 0.678 ± 0.085 eVRuscic G3
0.1441630.4 [HNO3]- (g) → HNO3 (g) ΔrH°(0 K) = 0.684 ± 0.085 eVRuscic G3X
0.1231630.5 [HNO3]- (g) → HNO3 (g) ΔrH°(0 K) = 0.679 ± 0.092 eVRuscic CBS-n
0.1161689.5 HOON(O)O (g) + H2O (g) → HNO3 (g) + H2O2 (g) ΔrH°(0 K) = 6.31 ± 0.9 kcal/molRuscic W1RO
0.1151635.1 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
0.0941689.4 HOON(O)O (g) + H2O (g) → HNO3 (g) + H2O2 (g) ΔrH°(0 K) = 7.19 ± 1.0 kcal/molRuscic CBS-n
0.0941689.2 HOON(O)O (g) + H2O (g) → HNO3 (g) + H2O2 (g) ΔrH°(0 K) = 6.79 ± 1.0 kcal/molRuscic G4
0.0901648.3 [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g) ΔrG°(391 K) = 0.76 ± 0.45 (×1.044) kcal/molDavidson 1977, 3rd Law
0.0781689.1 HOON(O)O (g) + H2O (g) → HNO3 (g) + H2O2 (g) ΔrH°(0 K) = 7.12 ± 1.1 kcal/molRuscic G3X
0.0731635.4 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
0.0634723.1 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
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.