Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].
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Water |
Formula: H2O (cr) |
CAS RN: 7732-18-5 |
ATcT ID: 7732-18-5*510 |
SMILES: O |
InChI: InChI=1S/H2O/h1H2 |
InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N |
Hills Formula: H2O1 |
2D Image: |
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Aliases: Water; Oxidane; HOH; Dihydrogen oxide; Dihydrogen monoxide; Hydrogen oxide; Oxygen dyhydride; H2O |
Relative Molecular Mass: 18.01528 ± 0.00033 |
ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units |
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-286.276 | -292.717 | ± 0.022 | kJ/mol |
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3D Image of H2O (cr) |
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Top contributors to the provenance of ΔfH° of H2O (cr)The 20 contributors listed below account only for 64.8% of the provenance of ΔfH° of H2O (cr). A total of 308 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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 29.5 | 125.2 | 1/2 O2 (g) + H2 (g) → H2O (cr,l)  | ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/mol | Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930 | 8.7 | 2373.7 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(298.15 K) = -890.578 ± 0.078 kJ/mol | Schley 2010 | 8.0 | 2375.1 | 2 H2 (g) + C (graphite) → CH4 (g)  | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | 2.0 | 115.11 | H2O (g) → O (g) + 2 H (g)  | ΔrH°(0 K) = 917.80 ± 0.15 kJ/mol | Thorpe 2021 | 1.8 | 157.1 | OH (g) → [OH]+ (g)  | ΔrH°(0 K) = 104989 ± 5 (×2.378) cm-1 | Wiedmann 1992, note unc | 1.5 | 167.6 | H2O (g) → [OH]+ (g) + H (g)  | ΔrH°(0 K) = 18.1183 ± 0.0015 (×1.067) eV | Bodi 2014 | 1.4 | 152.1 | OH (g) → O (g) + H (g)  | ΔrH°(0 K) = 35580 ± 15 cm-1 | Sun 2020 | 1.3 | 1731.1 | N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)  | ΔrH°(298.15 K) = 141.292 ± 0.119 kcal/mol | Vanderzee 1972c | 1.2 | 169.1 | [OH]- (g) → O- (g) + H (g)  | ΔrH°(0 K) = 4.7796 ± 0.0010 (×2) eV | Martin 2001, est unc | 1.2 | 2373.4 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/mol | Dale 2002 | 1.1 | 2268.11 | CO (g) → C (g) + O (g)  | ΔrH°(0 K) = 1071.92 ± 0.10 kJ/mol | Thorpe 2021 | 1.0 | 167.7 | H2O (g) → [OH]+ (g) + H (g)  | ΔrH°(0 K) = 18.1190 ± 0.002 eV | Bodi 2014 | 0.8 | 167.5 | H2O (g) → [OH]+ (g) + H (g)  | ΔrH°(0 K) = 18.1177 ± 0.0015 (×1.477) eV | Bodi 2014 | 0.7 | 2373.8 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(298.15 K) = -890.482 ± 0.260 kJ/mol | Haloua 2015 | 0.7 | 2373.6 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(298.15 K) = -890.44 ± 0.26 kJ/mol | GOMB Ref Calorimeter, Alexandrov 2002 | 0.7 | 175.1 | [OH]+ (g) → O+ (g) + H (g)  | ΔrH°(0 K) = 40412.0 ± 2.2 cm-1 | Moselhy 1975, note unc | 0.7 | 2285.3 | CO (g) + H2O (g) → CO2 (g) + H2 (g)  | ΔrG°(893 K) = -6.369 ± 0.283 kJ/mol | Meyer 1938, note COi, 3rd Law | 0.5 | 1542.4 | NNO (g) + CO (g) → CO2 (g) + N2 (g)  | ΔrH°(293.15 K) = -365.642 ± 0.243 kJ/mol | Fenning 1933, note N2Oa | 0.5 | 2278.2 | CO (g) → C+ (g) + O (g)  | ΔrH°(0 K) = 22.3713 ± 0.0015 eV | Ng 2007 | 0.5 | 225.4 | HOOH (g) → 2 H (g) + 2 O (g)  | ΔrH°(0 K) = 1054.84 ± 0.56 kJ/mol | Harding 2008 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of H2O (cr) |
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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 100.0 | Water | H2O (cr, eq.press.) | | -286.278 | -292.719 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*509 | 99.9 | Oxonium | [H3O]+ (aq) | | | -285.804 | ± 0.022 | kJ/mol | 19.02267 ± 0.00037 | 13968-08-6*800 | 99.9 | Water | H2O (cr, l, eq.press.) | | -286.278 | -285.806 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*499 | 99.9 | Water | H2O (cr,l) | | -286.276 | -285.804 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*500 | 99.9 | Water | H2O (l, eq.press.) | | | -285.806 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*589 | 99.9 | Water | H2O (l) | | | -285.804 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*590 | 99.9 | Water | H2O (g) | | -238.907 | -241.810 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*0 | 99.9 | Water | H2O (g, para) | | -238.907 | -241.810 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*2 | 99.9 | Water | H2O (g, ortho) | | -238.622 | -241.810 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*1 | 99.7 | Hydroxyl | OH (g) | | 37.274 | 37.514 | ± 0.022 | kJ/mol | 17.00734 ± 0.00031 | 3352-57-6*0 |
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Most Influential reactions involving H2O (cr)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.729 | 139.2 | H2O (cr) → H2O (l)  | ΔrH°(273.15 K) = 6.0099 ± 0.0011 kJ/mol | Dickinson 1915, Dickinson 1914 | 0.200 | 127.5 | H2O (cr, eq.press.) → H2O (cr)  | ΔrG°(298.15 K) = 0.001894 ± 0.00001 kJ/mol | Wagner 2002, est unc | 0.200 | 127.1 | H2O (cr, eq.press.) → H2O (cr)  | ΔrH°(0 K) = 0.001929 ± 0.00001 kJ/mol | Feistel 2006, est unc | 0.200 | 127.4 | H2O (cr, eq.press.) → H2O (cr)  | ΔrH°(298.15 K) = 0.001797 ± 0.00001 kJ/mol | Wagner 2002, est unc | 0.200 | 127.3 | H2O (cr, eq.press.) → H2O (cr)  | ΔrG°(273.16 K) = 0.001953 ± 0.00001 kJ/mol | Wagner 2002, est unc | 0.200 | 127.2 | H2O (cr, eq.press.) → H2O (cr)  | ΔrH°(273.16 K) = 0.001868 ± 0.00001 kJ/mol | Wagner 2002, est unc | 0.096 | 139.3 | H2O (cr) → H2O (l)  | ΔrH°(273.15 K) = 6.0067 ± 0.0020 (×1.509) kJ/mol | Dickinson 1915, Dickinson 1914 | 0.055 | 139.7 | H2O (cr) → H2O (l)  | ΔrH°(273.15 K) = 6.009 ± 0.004 kJ/mol | CODATA Key Vals, est unc | 0.055 | 139.6 | H2O (cr) → H2O (l)  | ΔrH°(273.16 K) = 6.010 ± 0.004 kJ/mol | Gurvich TPIS | 0.050 | 139.4 | H2O (cr) → H2O (l)  | ΔrH°(273.15 K) = 6.0138 ± 0.0009 (×4.655) kJ/mol | Dickinson 1915, Dickinson 1914 | 0.008 | 139.8 | H2O (cr) → H2O (l)  | ΔrH°(273.16 K) = 6.0066 ± 0.010 kJ/mol | Haida 1974 | 0.003 | 139.1 | H2O (cr) → H2O (l)  | ΔrH°(273.15 K) = 6.0113 ± 0.0168 kJ/mol | Dickinson 1915 | 0.001 | 139.9 | H2O (cr) → H2O (l)  | ΔrH°(273.15 K) = 5.99 ± 0.03 kJ/mol | Maass 1925 |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov |
4
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T. L. Nguyen et al, ongoing studies (2024)
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5
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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]
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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