Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Nitric acid trihydrate

Formula: (HON(O)O)(H2O)3 (cr,l)

CAS RN: 13444-83-2

ATcT ID: 13444-83-2*500

SMILES: O[N+](=O)[O-].O.O.O

InChI: InChI=1S/HNO3.3H2O/c2-1(3)4;;;/h(H,2,3,4);3*1H2

InChIKey: OSFGNZOUZOPXBL-UHFFFAOYSA-N

Hills Formula: H7N1O6

2D Image:

Aliases: (HON(O)O)(H2O)3; Nitric acid trihydrate; HON(O)O(H2O)3; HNO3(H2O)3; (HNO3)(H2O)3

Relative Molecular Mass: 117.0587 ± 0.0019

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-1061.99	-1055.14	± 0.20	kJ/mol

Top contributors to the provenance of Δ_fH° of (HON(O)O)(H2O)3 (cr,l)

The 20 contributors listed below account only for 79.5% of the provenance of Δ_fH° of (HON(O)O)(H2O)3 (cr,l).
A total of 83 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
29.8	1703.3	(NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l)	Δ_rH°(293.65 K) = -49.44 ± 0.06 kcal/mol	Becker 1934
13.6	2012.1	2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HON(O)O (g)	Δ_rG°(371 K) = -6.04 ± 0.63 kJ/mol	Jones 1943, 3rd Law
6.3	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
5.3	2011.1	3 ONO (g) + H2O (g) → NO (g) + 2 HON(O)O (g)	Δ_rH°(293.1 K) = -8.95 ± 0.24 kcal/mol	Forsythe 1942, Chambers 1937, Wilson 1940, apud Gurvich TPIS
4.9	2032.1	HON(O)O (cr,l) → HON(O)O (g)	Δ_rH°(293.15 K) = 9.426 ± 0.030 kcal/mol	Wilson 1940, est unc
3.4	2011.4	3 ONO (g) + H2O (g) → NO (g) + 2 HON(O)O (g)	Δ_rG°(298.15 K) = 10.33 ± 1.08 (×1.164) kJ/mol	Chambers 1937, 3rd Law
1.9	2064.1	2 NO (g) + 3/2 O2 (g) + H2O (cr,l) → 2 HON(O)O (aq)	Δ_rH°(298.15 K) = -74.05 ± 0.5 kcal/mol	Forsythe 1942, est unc
1.8	2285.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
1.7	2032.4	HON(O)O (cr,l) → HON(O)O (g)	Δ_rH°(298.15 K) = 9.33 ± 0.05 kcal/mol	NBS Tables 1989, est unc
1.7	2287.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.4	2027.2	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(391 K) = -1.03 ± 0.21 kcal/mol	Davidson 1977, 2nd Law
1.2	2011.2	3 ONO (g) + H2O (g) → NO (g) + 2 HON(O)O (g)	Δ_rH°(298.15 K) = -9.184 ± 0.5 kcal/mol	Forsythe 1942, est unc
1.2	2011.3	3 ONO (g) + H2O (g) → NO (g) + 2 HON(O)O (g)	Δ_rH°(298.15 K) = -9.124 ± 0.5 kcal/mol	Forsythe 1942, Chambers 1937, est unc
0.9	1464.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
0.9	1464.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
0.6	1709.1	N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)	Δ_rH°(298.15 K) = 141.292 ± 0.119 kcal/mol	Vanderzee 1972c
0.5	1464.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.269) cm-1	Kley 1973, Miescher 1974, est unc
0.5	2027.1	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(0 K) = -0.045 ± 0.015 eV	Ferguson 1972b
0.4	115.11	H2O (g) → O (g) + 2 H (g)	Δ_rH°(0 K) = 917.80 ± 0.15 kJ/mol	Thorpe 2021
0.4	2032.2	HON(O)O (cr,l) → HON(O)O (g)	Δ_rH°(293.15 K) = 9.450 ± 0.100 kcal/mol	Wilson 1940, Forsythe 1942

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (HON(O)O)(H2O)3 (cr,l)

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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
97.5	Nitric acid monohydrate	(HON(O)O)(H2O) (cr,l)	-479.11	-472.61	± 0.18	kJ/mol	81.0282 ± 0.0012	13444-82-1*500
94.2	Nitric acid	HON(O)O (aq, 3 H2O)		-197.75	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*805
94.2	Nitric acid	HON(O)O (aq, 1000 H2O)		-206.22	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*839
94.2	Nitric acid	HON(O)O (aq, 25 H2O)		-205.99	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*819
94.2	Nitrate	[ON(O)O]- (aq)		-206.54	± 0.18	kJ/mol	62.00549 ± 0.00090	14797-55-8*800
94.2	Nitric acid	HON(O)O (aq)		-206.54	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*800
94.2	Nitric acid	HON(O)O (aq, 1 H2O)		-186.81	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*801
94.2	Nitric acid	HON(O)O (aq, 50 H2O)		-206.03	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*822
94.2	Nitric acid	HON(O)O (aq, 7 H2O)		-203.77	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*812
94.2	Nitric acid	HON(O)O (aq, 50000 H2O)		-206.48	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*855

Most Influential reactions involving (HON(O)O)(H2O)3 (cr,l)

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
1.000	2060.1	(HON(O)O)(H2O)3 (cr,l) → HON(O)O (aq, 3 H2O) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = 0 ± 0 kJ/mol	triv
0.353	2062.1	HON(O)O (cr,l) + 3 H2O (cr,l) → (HON(O)O)(H2O)3 (cr,l)	Δ_rH°(298.15 K) = -5.848 ± 0.011 kcal/mol	Forsythe 1942
0.047	2062.3	HON(O)O (cr,l) + 3 H2O (cr,l) → (HON(O)O)(H2O)3 (cr,l)	Δ_rG°(323.15 K) = -4.406 ± 0.03 kcal/mol	Forsythe 1942, Taylor 1925, est unc
0.047	2062.2	HON(O)O (cr,l) + 3 H2O (cr,l) → (HON(O)O)(H2O)3 (cr,l)	Δ_rG°(323.15 K) = -4.404 ± 0.03 kcal/mol	Forsythe 1942, est unc

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 21^st 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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.