Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Methanediol

Formula: CH2(OH)2 (g)

CAS RN: 463-57-0

ATcT ID: 463-57-0*0

SMILES: C(O)O

InChI: InChI=1S/CH4O2/c2-1-3/h2-3H,1H2

InChIKey: CKFGINPQOCXMAZ-UHFFFAOYSA-N

Hills Formula: C1H4O2

2D Image:

Aliases: CH2(OH)2; Methanediol; Methylenediol; 1,1-Dihydroxymethane; Dihydroxymethane; Methylene glycol; Formaldehyde monohydrate; Hydrated formaldehyde; HOCH2OH; OHCH2OH

Relative Molecular Mass: 48.0413 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-379.16	-392.55	± 0.74	kJ/mol

3D Image of CH2(OH)2 (g)

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Top contributors to the provenance of Δ_fH° of CH2(OH)2 (g)

The 20 contributors listed below account only for 73.2% of the provenance of Δ_fH° of CH2(OH)2 (g).
A total of 33 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
13.2	4321.1	CH4 (g) + 2 H2O (g) → CH2(OH)2 (g, conrot gauche) + 2 H2 (g)	Δ_rH°(0 K) = 165.76 ± 2.00 kJ/mol	Klippenstein 2017
11.1	4324.9	CH2(OH)2 (g, conrot gauche) → CH3OOH (g)	Δ_rH°(0 K) = 263.92 ± 2.00 kJ/mol	Klippenstein 2017
10.9	4325.9	CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)	Δ_rH°(0 K) = 27.13 ± 2.00 kJ/mol	Klippenstein 2017
3.4	4326.8	CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 15.41 ± 0.9 kcal/mol	Ruscic W1RO
3.0	4325.8	CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)	Δ_rH°(0 K) = 6.55 ± 0.9 kcal/mol	Ruscic W1RO
2.8	4326.4	CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 15.53 ± 1.0 kcal/mol	Ruscic G4
2.8	4326.7	CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 15.72 ± 1.0 kcal/mol	Ruscic CBS-n
2.5	4325.7	CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)	Δ_rH°(0 K) = 6.71 ± 1.0 kcal/mol	Ruscic CBS-n
2.5	4325.4	CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)	Δ_rH°(0 K) = 6.47 ± 1.0 kcal/mol	Ruscic G4
2.3	4326.3	CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 15.81 ± 1.1 kcal/mol	Ruscic G3X
2.0	4327.8	CH2(OH)2 (g, conrot gauche) → CH2O (g) + H2O (g)	Δ_rH°(0 K) = 8.52 ± 1.2 kcal/mol	Ruscic W1RO
2.0	4325.3	CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)	Δ_rH°(0 K) = 6.45 ± 1.1 kcal/mol	Ruscic G3X
1.9	4323.8	CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)	Δ_rH°(0 K) = 849 ± 300 cm-1	Ruscic W1RO
1.8	4323.4	CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)	Δ_rH°(0 K) = 814 ± 310 cm-1	Ruscic G4
1.8	4323.7	CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)	Δ_rH°(0 K) = 815 ± 310 cm-1	Ruscic CBS-n
1.7	4327.7	CH2(OH)2 (g, conrot gauche) → CH2O (g) + H2O (g)	Δ_rH°(0 K) = 8.62 ± 1.3 kcal/mol	Ruscic CBS-n
1.7	4327.4	CH2(OH)2 (g, conrot gauche) → CH2O (g) + H2O (g)	Δ_rH°(0 K) = 7.87 ± 1.3 kcal/mol	Ruscic G4
1.7	4324.8	CH2(OH)2 (g, conrot gauche) → CH3OOH (g)	Δ_rH°(0 K) = 63.88 ± 1.2 kcal/mol	Ruscic W1RO
1.7	4323.3	CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)	Δ_rH°(0 K) = 1011 ± 315 cm-1	Ruscic G3X
1.6	4326.6	CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 15.58 ± 1.3 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2(OH)2 (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
100.0	Methanediol	CH2(OH)2 (g, conrot gauche)	-379.16	-393.36	± 0.74	kJ/mol	48.0413 ± 0.0010	463-57-0*1
25.0	Methanediol	CH2(OH)2 (g, disrot gauche)	-369.01	-382.16	± 0.93	kJ/mol	48.0413 ± 0.0010	463-57-0*2
17.2	Ethanol	CH3CH2OH (g)	-217.31	-235.03	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*0
16.9	Ethanol	CH3CH2OH (cr,l)	-269.74	-277.50	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*500
15.1	Methyl hydroperoxide	CH3OOH (g)	-114.89	-127.71	± 0.43	kJ/mol	48.0413 ± 0.0010	3031-73-0*0
10.9	Methanol	CH3OH (g)	-190.03	-200.92	± 0.15	kJ/mol	32.04186 ± 0.00090	67-56-1*0
10.7	Methanol	CH3OH (cr,l)	-235.28	-238.61	± 0.15	kJ/mol	32.04186 ± 0.00090	67-56-1*500
10.1	Hydroxymethyleneoxonium	[CH2OOH]+ (g)	792.90	782.77	± 0.63	kJ/mol	47.0328 ± 0.0010	77144-12-8*0
8.3	1-Hydroxyethylium	[CH3CHOH]+ (g)	608.75	594.33	± 0.38	kJ/mol	45.0600 ± 0.0017	18682-96-7*0
8.3	1-Hydroxyethylium	[CH3CHOH]+ (g, anti)	608.75	594.33	± 0.38	kJ/mol	45.0600 ± 0.0017	18682-96-7*1

Most Influential reactions involving CH2(OH)2 (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
1.000	4322.1	CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g)	Δ_rH°(0 K) = 0.0 ± 0.0 cm-1	triv, Rodler 1986, Ruscic G3B3

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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]).
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.