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

This version of ATcT results was generated from an expansion of version 1.122v [4] to include species relevant to the study of bond dissociation enthalpies of representative aromatic aldehydes [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
WaterH2O (g)O-238.898-241.801± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*0

Representative Geometry of H2O (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of H2O (g)

The 20 contributors listed below account only for 63.8% of the provenance of ΔfH° of H2O (g).
A total of 299 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
36.4120.2 1/2 O2 (g) H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
3.71987.1 H2 (g) C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
2.61986.4 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/molDale 2002
2.5152.1 OH (g) → [OH]+ (g) ΔrH°(0 K) = 104989 ± 5 (×2.229) cm-1Wiedmann 1992, note unc
2.1161.6 H2O (g) → [OH]+ (g) H (g) ΔrH°(0 K) = 18.1183 ± 0.0015 eVBodi 2014
1.8147.1 OH (g) → O (g) H (g) ΔrH°(0 K) = 35580 ± 15 cm-1Sun 2020
1.71986.6 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.44 ± 0.26 kJ/molGOMB Ref Calorimeter, Alexandrov 2002
1.61494.1 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/molVanderzee 1972c
1.4163.1 [OH]- (g) → O- (g) H (g) ΔrH°(0 K) = 4.7796 ± 0.0010 (×2.089) eVMartin 2001, est unc
1.2161.7 H2O (g) → [OH]+ (g) H (g) ΔrH°(0 K) = 18.1190 ± 0.002 eVBodi 2014
1.0169.1 [OH]+ (g) → O+ (g) H (g) ΔrH°(0 K) = 40412.0 ± 2.2 cm-1Moselhy 1975, note unc
1.0161.5 H2O (g) → [OH]+ (g) H (g) ΔrH°(0 K) = 18.1177 ± 0.0015 (×1.414) eVBodi 2014
0.91986.1 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(303.15 K) = -889.849 ± 0.350 kJ/molRossini 1931a, Rossini 1931b, Prosen 1945, Rossini 1940, note CH4
0.91986.5 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.43 ± 0.35 kJ/molAlexandrov 2002a, Alexandrov 2002
0.81898.3 CO (g) H2O (g) → CO2 (g) H2 (g) ΔrG°(893 K) = -6.369 ± 0.283 kJ/molMeyer 1938, note COi, 3rd Law
0.71891.2 CO (g) → C+ (g) O (g) ΔrH°(0 K) = 22.3713 ± 0.0015 eVNg 2007
0.72079.1 CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -1560.68 ± 0.25 (×1.445) kJ/molPittam 1972
0.6216.4 H2O2 (g) → 2 H (g) + 2 O (g) ΔrH°(0 K) = 1054.84 ± 0.56 kJ/molHarding 2008
0.61986.2 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.699 ± 0.430 kJ/molPittam 1972, note CH4a
0.61309.4 NNO (g) CO (g) → CO2 (g) N2 (g) ΔrH°(293.15 K) = -365.642 ± 0.243 kJ/molFenning 1933, note N2Oa

Top 10 species with enthalpies of formation correlated to the ΔfH° of H2O (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
100.0 WaterH2O (g, para)O-238.898-241.801± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*2
100.0 Oxonium[H3O]+ (aq)[OH3+]-285.795± 0.025kJ/mol19.02267 ±
0.00037
13968-08-6*800
100.0 WaterH2O (cr,l)O-286.267-285.795± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*500
100.0 WaterH2O (cr, l, eq.press.)O-286.269-285.797± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*499
100.0 WaterH2O (l)O-285.795± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*590
100.0 WaterH2O (l, eq.press.)O-285.797± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*589
100.0 WaterH2O (g, ortho)O-238.613-241.801± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*1
99.9 WaterH2O (cr)O-286.267-292.708± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*510
99.9 WaterH2O (cr, eq.press.)O-286.269-292.710± 0.025kJ/mol18.01528 ±
0.00033
7732-18-5*509
99.8 HydroxylOH (g)[OH]37.28337.523± 0.025kJ/mol17.00734 ±
0.00031
3352-57-6*0

Most Influential reactions involving H2O (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
1.000115.1 H2O (g, para) → H2O (g) ΔrH°(0 K) = 0. ± 0. cm-1Tennyson 2001
0.9292907.1 CH3CHCH2 (g) [OH]- (g) → [CH2CHCH2]- (g) H2O (g) ΔrG°(300 K) = -0.30 ± 0.03 kcal/molEllison 1996
0.790136.5 [H2O]- (g) → H2O (g) ΔrH°(0 K) = -1.947 ± 0.050 eVRuscic W1RO
0.7121700.8 NO (g) ONO (g) H2O (g) → 2 HONO (g) ΔrG°(298.15 K) = -1.44 ± 0.10 kJ/molVosper 1976, 3rd Law
0.7047687.5 S(O)(OH)2 (g, cis) → H2O (g) OSO (g) ΔrH°(0 K) = -5.27 ± 0.25 kcal/molMisiewicz 2020, est unc
0.6671070.1 BrOBr (g) H2O (g) → 2 HOBr (g) ΔrG°(298.15 K) = 9.70 ± 1.2 kJ/molHassanzadeh 1997, Orlando 1995
0.609158.3 H2O (g) → OH (g) H (g) ΔrH°(0 K) = 41145.92 ± 0.12 cm-1Boyarkin 2013
0.597208.6 (H2O)3 (g) → 3 H2O (g) ΔrH°(0 K) = 3855 ± 20 cm-1Wang 2011, Anderson 2004, Wang 2011a, Samanta 2014
0.5404419.1 CH4 (g) + 2 H2O (g) → CH3OCO (g, syn-staggered) + 9/2 H2 (g) ΔrH°(0 K) = 459.60 ± 2.00 kJ/molKlippenstein 2017
0.5113956.1 CH4 (g) H2O (g) → HCC(O)H (g, syn-triplet) + 4 H2 (g) ΔrH°(0 K) = 633.00 ± 1.5 kJ/molKlippenstein 2017
0.502112.1 H2O (g) → [H2O]+ (g) ΔrH°(0 K) = 101766.3 ± 1.0 cm-1Lauzin 2015
0.4572574.7 CH2OH2 (g) → CH2 (g, singlet) H2O (g) ΔrH°(0 K) = 9.01 ± 0.17 kcal/molNguyen 2015a
0.4071782.6 HOONO (g, trans, perp) H2O (g) → HONO (g, trans) H2O2 (g) ΔrH°(0 K) = 6.93 ± 0.15 kcal/molMcGrath 2005
0.389158.2 H2O (g) → OH (g) H (g) ΔrH°(0 K) = 41145.94 ± 0.15 cm-1Maksyutenko 2006
0.348112.2 H2O (g) → [H2O]+ (g) ΔrH°(0 K) = 101766.8 ± 1.2 cm-1Merkt 1998
0.3486290.1 CH4 (g) + 2 H2O (g) → OCCO (g) + 6 H2 (g) ΔrH°(0 K) = 625.09 ± 2.00 kJ/molKlippenstein 2017
0.338127.5 H2O (l, eq.press.) → H2O (g) ΔrG°(298.15 K) = 8.560013 ± 0.000348 kJ/molWagner 2002
0.3236060.1 CH4 (g) H2O (g) → CH2C(OH)CH2 (g) + 9/2 H2 (g) ΔrH°(0 K) = 442.37 ± 2.00 kJ/molKlippenstein 2017
0.311130.4 H2O (l, eq.press.) → H2O (g) ΔrG°(300 K) = 8.340252 ± 0.000363 kJ/molWagner 2002
0.2841637.1 NH3 (g) H2O (g) → HNOH (g, trans) + 3/2 H2 (g) ΔrH°(0 K) = 378.46 ± 1.5 kJ/molKlippenstein 2017


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 21st 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. 1.122x of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1885922]
4   D. P. Zaleski, R. Sivaramakrishnan, H. R. Weller, N. A Seifert, D. H. Bross, B. Ruscic, K. B. Moore III, S. N. Elliott, A. V. Copan, L. B. Harding, S. J. Klippenstein, R. W. Field, and K. Prozument,
Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm.
J. Am. Chem. Soc. 143, 3124-3152 (2021) [DOI: 10.1021/jacs.0c11677]
5   Y. Ren, L. Zhou, A. Mellouki, V. DaĆ«le, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara,
Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction.
Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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]
7   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 [6,7]).
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.