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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Nitric acid trihydrate	(HON(O)O)(H2O)3 (cr,l)		-1062.10	-1055.25	± 0.21	kJ/mol	117.0587 ± 0.0019	13444-83-2*500

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

The 20 contributors listed below account only for 79.7% 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
27.1	1440.3	(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
14.1	1671.1	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
11.5	118.2	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
5.5	1670.1	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
4.3	1695.1	HON(O)O (cr,l) → HON(O)O (g)	Δ_rH°(293.15 K) = 9.426 ± 0.030 kcal/mol	Wilson 1940, est unc
3.8	1670.4	3 ONO (g) + H2O (g) → NO (g) + 2 HON(O)O (g)	Δ_rG°(298.15 K) = 10.33 ± 1.08 (×1.114) kJ/mol	Chambers 1937, 3rd Law
1.9	1700.1	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
1.5	1695.4	HON(O)O (cr,l) → HON(O)O (g)	Δ_rH°(298.15 K) = 9.331 ± 0.05 kcal/mol	NBS Tables 1989, est unc
1.2	1670.3	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
1.2	1670.2	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
1.0	1444.1	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
0.9	1888.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.9	1887.4	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.61 ± 0.21 kJ/mol	Dale 2002
0.7	1209.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
0.7	1209.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
0.6	161.1	[OH]- (g) → O- (g) + H (g)	Δ_rH°(0 K) = 4.7796 ± 0.0010 (×1.756) eV	Martin 2001, est unc
0.6	1887.6	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.44 ± 0.26 kJ/mol	GOMB Ref Calorimeter, Alexandrov 2002
0.5	1209.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.139) cm-1	Kley 1973, Miescher 1974, est unc
0.4	1692.2	HON(O)O (aq, 3 H2O) → HON(O)O (aq)	Δ_rH°(298.15 K) = -2.123 ± 0.005 kcal/mol	Forsythe 1942
0.3	1677.1	[ON(O)O]- (g) → ON(O)O (g)	Δ_rH°(0 K) = 3.937 ± 0.014 eV	Weaver 1991

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
95.7	Nitric acid monohydrate	(HON(O)O)(H2O) (cr,l)	-479.18	-472.68	± 0.19	kJ/mol	81.0282 ± 0.0012	13444-82-1*500
92.7	Nitric acid	HON(O)O (aq, 3 H2O)		-197.77	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*805
92.3	Nitric acid	HON(O)O (aq)		-206.64	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*800
92.3	Nitrate	[ON(O)O]- (aq)		-206.64	± 0.18	kJ/mol	62.00549 ± 0.00090	14797-55-8*800
91.9	Nitric acid	HON(O)O (aq, 1000 H2O)		-206.32	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*839
91.6	Nitric acid	HON(O)O (cr,l)	-179.02	-173.29	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*500
91.4	Nitric acid	HON(O)O (aq, 1 H2O)		-186.85	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*801
88.0	Ammonium nitrate	(NH4)NO3 (cr,l)	-350.29	-365.26	± 0.18	kJ/mol	80.04344 ± 0.00095	6484-52-2*500
78.6	Nitric acid	HON(O)O (g)	-124.49	-134.21	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*0
52.0	Water	H2O (cr,l)	-286.301	-285.829	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*500

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	1696.1	(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
0.370	1698.1	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
0.049	1698.3	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
0.049	1698.2	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 (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 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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4		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]
5		J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison, Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate. J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
6		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 [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.

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

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

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

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

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

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