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]

Nitric acid

Formula: HON(O)O (aq, 5 H2O)
CAS RN: 7697-37-2
ATcT ID: 7697-37-2*809
SMILES: O[N+](=O)[O-]
InChI: InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)
InChIKey: GRYLNZFGIOXLOG-UHFFFAOYSA-N
SMILES: [H+].[N+](=O)([O-])[O-]
InChI: InChI=1S/NO3/c2-1(3)4/q-1/p+1
InChIKey: NHNBFGGVMKEFGY-UHFFFAOYSA-O
Hills Formula: H1N1O3

2D Image:

O[N+](=O)[O-]
Aliases: HON(O)O; Nitric acid; Azotic acid; Fumic acid; Hydrogen nitrate; NSC 147791; NSC 15203; Nital; Nitryl hydroxide; Aqua fortis; UN 2032; HNO3; HONO2
Relative Molecular Mass: 63.01288 ± 0.00091

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-201.96± 0.18kJ/mol

Top contributors to the provenance of ΔfH° of HON(O)O (aq, 5 H2O)

The 20 contributors listed below account only for 89.1% of the provenance of ΔfH° of HON(O)O (aq, 5 H2O).
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
40.11662.3 (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
16.41973.1 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
6.41972.1 ONO (g) H2O (g) → NO (g) + 2 HON(O)O (g) ΔrH°(293.1 K) = -8.95 ± 0.24 kcal/molForsythe 1942, Chambers 1937, Wilson 1940, apud Gurvich TPIS
5.61991.1 HON(O)O (cr,l) → HON(O)O (g) ΔrH°(293.15 K) = 9.426 ± 0.030 kcal/molWilson 1940, est unc
4.51972.4 ONO (g) H2O (g) → NO (g) + 2 HON(O)O (g) ΔrG°(298.15 K) = 10.33 ± 1.08 (×1.114) kJ/molChambers 1937, 3rd Law
2.32023.1 NO (g) + 3/2 O2 (g) H2O (cr,l) → 2 HON(O)O (aq) ΔrH°(298.15 K) = -74.05 ± 0.5 kcal/molForsythe 1942, est unc
2.01991.4 HON(O)O (cr,l) → HON(O)O (g) ΔrH°(298.15 K) = 9.33 ± 0.05 kcal/molNBS Tables 1989, est unc
1.61986.2 [ON(O)O]- (g) HBr (g) → Br- (g) HON(O)O (g) ΔrH°(391 K) = -1.03 ± 0.21 kcal/molDavidson 1977, 2nd Law
1.41972.3 ONO (g) H2O (g) → NO (g) + 2 HON(O)O (g) ΔrH°(298.15 K) = -9.124 ± 0.5 kcal/molForsythe 1942, Chambers 1937, est unc
1.41972.2 ONO (g) H2O (g) → NO (g) + 2 HON(O)O (g) ΔrH°(298.15 K) = -9.184 ± 0.5 kcal/molForsythe 1942, est unc
1.01425.1 NO (g) → N (g) O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
1.01425.2 NO (g) → N (g) O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
0.8120.2 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
0.61663.1 NH3 (g) → NH3 (aq, undissoc) ΔrH°(298.15 K) = -8.448 ± 0.015 kcal/molVanderzee 1972
0.61425.4 NO (g) → N (g) O (g) ΔrH°(0 K) = 52408 ± 10 (×1.297) cm-1Kley 1973, Miescher 1974, est unc
0.61986.1 [ON(O)O]- (g) HBr (g) → Br- (g) HON(O)O (g) ΔrH°(0 K) = -0.045 ± 0.015 eVFerguson 1972b
0.51991.3 HON(O)O (cr,l) → HON(O)O (g) ΔrH°(293.15 K) = 9.350 ± 0.100 kcal/molForsythe 1942, Wilson 1940
0.51991.2 HON(O)O (cr,l) → HON(O)O (g) ΔrH°(293.15 K) = 9.450 ± 0.100 kcal/molWilson 1940, Forsythe 1942
0.41671.2 (NH4)NO3 (cr,l) → [NH4]+ (aq) [ON(O)O]- (aq) ΔrH°(298.15 K) = 25.544 ± 0.030 kJ/molVanderzee 1980, Vanderzee 1980a, as quoted by CODATA Key Vals
0.41580.6 O2NONO2 (g) H2O (g) → 2 HON(O)O (g) ΔrH°(0 K) = -8.68 ± 0.9 kcal/molRuscic W1RO

Top 10 species with enthalpies of formation correlated to the ΔfH° of HON(O)O (aq, 5 H2O)

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 acidHON(O)O (aq, 1000 H2O)O[N+](=O)[O-]-206.24± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*839
99.9 Nitric acidHON(O)O (aq, 25 H2O)O[N+](=O)[O-]-206.01± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*819
99.9 Nitric acidHON(O)O (aq, 50000 H2O)O[N+](=O)[O-]-206.50± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*855
99.9 Nitric acidHON(O)O (aq, 2000 H2O)O[N+](=O)[O-]-206.31± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*841
99.9 Nitric acidHON(O)O (aq, 50 H2O)O[N+](=O)[O-]-206.05± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*822
99.9 Nitric acidHON(O)O (aq, 3 H2O)O[N+](=O)[O-]-197.77± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*805
99.9 Nitric acidHON(O)O (aq, 1 H2O)O[N+](=O)[O-]-186.83± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*801
99.9 Nitrate[ON(O)O]- (aq)O=[N+]([O-])[O-]-206.56± 0.18kJ/mol62.00549 ±
0.00090
14797-55-8*800
99.9 Nitric acidHON(O)O (aq)O[N+](=O)[O-]-206.56± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*800
99.9 Nitric acidHON(O)O (aq, 4 H2O)O[N+](=O)[O-]-200.30± 0.18kJ/mol63.01288 ±
0.00091
7697-37-2*807

Most Influential reactions involving HON(O)O (aq, 5 H2O)

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
1.0001998.1 HON(O)O (aq, 5 H2O) → HON(O)O (aq, 1000 H2O) ΔrH°(298.15 K) = -4.276 ± 0.004 kJ/molNBS Tables 1989, NBS TN270, Parker 1965


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.