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
Water	H2O (cr, eq.press.)		-286.303	-292.744	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*509

Representative Geometry of H2O (cr, eq.press.)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of H2O (cr, eq.press.)

The 20 contributors listed below account only for 67.3% of the provenance of Δ_fH° of H2O (cr, eq.press.).
A total of 237 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
42.4	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
3.5	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
3.3	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
2.3	161.1	[OH]- (g) → O- (g) + H (g)	Δ_rH°(0 K) = 4.7796 ± 0.0010 (×1.756) eV	Martin 2001, est unc
2.2	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
1.9	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
1.3	1975.1	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1560.68 ± 0.25 kJ/mol	Pittam 1972
1.2	1887.5	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.43 ± 0.35 kJ/mol	Alexandrov 2002a, Alexandrov 2002
1.2	1887.1	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(303.15 K) = -889.849 ± 0.350 kJ/mol	Rossini 1931a, Rossini 1931b, Prosen 1945, Rossini 1940, note CH4
0.9	1817.3	CO (g) + H2O (g) → CO2 (g) + H2 (g)	Δ_rG°(893 K) = -6.369 ± 0.283 kJ/mol	Meyer 1938, note COi, 3rd Law
0.8	1810.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.8	1887.2	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.699 ± 0.430 kJ/mol	Pittam 1972, note CH4a
0.7	214.4	H2O2 (g) → 2 H (g) + 2 O (g)	Δ_rH°(0 K) = 1054.84 ± 0.56 kJ/mol	Harding 2008
0.7	228.3	H2O2 (cr,l) → H2O (cr,l) + 1/2 O2 (g)	Δ_rH°(293.15 K) = -23.48 ± 0.03 (×1.915) kcal/mol	Roth 1930, est unc
0.7	1264.4	NNO (g) + CO (g) → CO2 (g) + N2 (g)	Δ_rH°(293.15 K) = -365.642 ± 0.243 kJ/mol	Fenning 1933, note N2Oa
0.6	118.3	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(303.4 K) = -285.67 ± 0.32 kJ/mol	King 1968, note H2Ob
0.5	228.4	H2O2 (cr,l) → H2O (cr,l) + 1/2 O2 (g)	Δ_rH°(293.15 K) = -23.47 ± 0.02 (×3.364) kcal/mol	Matheson 1929, est unc
0.5	232.1	H2O2 (g) → 2 OH (g)	Δ_rH°(0 K) = 17051.8 ± 3.4 cm-1	Luo 1992
0.5	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
0.5	145.3	OH (g) → O (g) + H (g)	Δ_rH°(0 K) = 35565 ± 30 cm-1	Zhou 2003

Top 10 species with enthalpies of formation correlated to the Δ_fH° of H2O (cr, eq.press.)

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
100.0	Water	H2O (cr)	-286.301	-292.742	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*510
99.9	Oxonium	[H3O]+ (aq)		-285.829	± 0.027	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
99.9	Water	H2O (cr, l, eq.press.)	-286.303	-285.831	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
99.9	Water	H2O (cr,l)	-286.301	-285.829	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
99.9	Water	H2O (l, eq.press.)		-285.831	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
99.9	Water	H2O (l)		-285.829	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
99.9	Water	H2O (g)	-238.931	-241.835	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
99.9	Water	H2O (g, para)	-238.931	-241.835	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
99.9	Water	H2O (g, ortho)	-238.647	-241.835	± 0.027	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
99.8	Hydroxyl	OH (g)	37.249	37.489	± 0.027	kJ/mol	17.00734 ± 0.00031	3352-57-6*0

Most Influential reactions involving H2O (cr, eq.press.)

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
0.200	120.2	H2O (cr, eq.press.) → H2O (cr)	Δ_rH°(273.16 K) = 0.001868 ± 0.00001 kJ/mol	Wagner 2002, est unc
0.200	120.4	H2O (cr, eq.press.) → H2O (cr)	Δ_rH°(298.15 K) = 0.001797 ± 0.00001 kJ/mol	Wagner 2002, est unc
0.200	120.5	H2O (cr, eq.press.) → H2O (cr)	Δ_rG°(298.15 K) = 0.001894 ± 0.00001 kJ/mol	Wagner 2002, est unc
0.200	120.3	H2O (cr, eq.press.) → H2O (cr)	Δ_rG°(273.16 K) = 0.001953 ± 0.00001 kJ/mol	Wagner 2002, est unc
0.200	120.1	H2O (cr, eq.press.) → H2O (cr)	Δ_rH°(0 K) = 0.001929 ± 0.00001 kJ/mol	Feistel 2006, 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]

Representative Geometry of H2O (cr, eq.press.)

Top contributors to the provenance of ΔfH° of H2O (cr, eq.press.)

Top 10 species with enthalpies of formation correlated to the ΔfH° of H2O (cr, eq.press.)

Most Influential reactions involving H2O (cr, eq.press.)

Top contributors to the provenance of Δ_fH° of H2O (cr, eq.press.)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of H2O (cr, eq.press.)