Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Water trimer

Formula: (H2O)3 (g)

CAS RN: 31014-12-7

ATcT ID: 31014-12-7*0

SMILES: O.O.O

InChI: InChI=1S/3H2O/h3*1H2

InChIKey: JLFVIEQMRKMAIT-UHFFFAOYSA-N

Hills Formula: H6O3

2D Image:

Aliases: (H2O)3; Water trimer; Trihydrol

Relative Molecular Mass: 54.04584 ± 0.00099

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-762.65	-776.75	± 0.20	kJ/mol

3D Image of (H2O)3 (g)

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Top contributors to the provenance of Δ_fH° of (H2O)3 (g)

The 6 contributors listed below account for 90.3% of the provenance of Δ_fH° of (H2O)3 (g).

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
53.0	214.6	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 3855 ± 20 cm-1	Wang 2011, Anderson 2004, Wang 2011a, Samanta 2014
23.5	213.3	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 2726 ± 30 cm-1	Wang 2011, Samanta 2014
8.4	215.1	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 1597 ± 50 cm-1	Wang 2011
3.3	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
0.9	2288.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
0.9	2290.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (H2O)3 (g)

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
33.5	Water	H2O (g)	-238.905	-241.808	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
33.5	Oxonium	[H3O]+ (aq)		-285.802	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
33.5	Water	H2O (cr,l)	-286.274	-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
33.5	Water	H2O (cr, l, eq.press.)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
33.5	Water	H2O (l)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
33.5	Water	H2O (l, eq.press.)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
33.5	Water	H2O (g, ortho)	-238.620	-241.808	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
33.5	Water	H2O (g, para)	-238.905	-241.808	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
33.4	Water dimer	(H2O)2 (g)	-491.030	-499.070	± 0.044	kJ/mol	36.03056 ± 0.00066	25655-83-8*0
33.4	Water	H2O (cr)	-286.274	-292.715	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*510

Most Influential reactions involving (H2O)3 (g)

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
0.597	214.6	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 3855 ± 20 cm-1	Wang 2011, Anderson 2004, Wang 2011a, Samanta 2014
0.265	213.3	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 2726 ± 30 cm-1	Wang 2011, Samanta 2014
0.095	215.1	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 1597 ± 50 cm-1	Wang 2011
0.010	213.1	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 2650 ± 150 cm-1	Chng 2013, Samanta 2014
0.003	213.2	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 35.49 ± 3 kJ/mol	Anderson 2004, est unc
0.003	214.5	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 46.43 ± 3 kJ/mol	Anderson 2004, est unc
0.002	215.5	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 19.2 ± 4 kJ/mol	Karton 2012, est unc
0.002	213.4	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 31.7 ± 4 kJ/mol	Karton 2012, est unc
0.002	214.7	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 44.2 ± 4 kJ/mol	Karton 2012, est unc
0.002	215.7	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 4.66 ± 1.0 kcal/mol	Nguyen 2008a, est unc
0.002	215.4	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 4.14 ± 1 kcal/mol	Anglada 2013, est unc
0.002	213.12	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 7.41 ± 1.0 kcal/mol	Nguyen 2008a, est unc
0.002	213.8	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 7.59 ± 1 kcal/mol	Anglada 2013, est unc
0.002	214.9	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 10.16 ± 1.0 kcal/mol	Nguyen 2008a, est unc
0.001	215.3	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 4.00 ± 1.2 kcal/mol	Ruscic W1RO
0.001	213.7	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 6.86 ± 1.2 kcal/mol	Ruscic W1RO
0.001	214.4	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 9.72 ± 1.2 (×1.067) kcal/mol	Ruscic W1RO
0.001	215.2	(H2O)3 (g) + H2O (g) → 2 (H2O)2 (g)	Δ_rH°(0 K) = 4.29 ± 1.3 kcal/mol	Ruscic CBS-n
0.001	213.6	(H2O)3 (g) → (H2O)2 (g) + H2O (g)	Δ_rH°(0 K) = 7.41 ± 1.3 kcal/mol	Ruscic CBS-n
0.001	214.3	(H2O)3 (g) → 3 H2O (g)	Δ_rH°(0 K) = 10.52 ± 1.3 kcal/mol	Ruscic CBS-n

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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.