Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Hydroxymethyl

Formula: CH2OH (g)

CAS RN: 2597-43-5

ATcT ID: 2597-43-5*0

SMILES: [CH2]O

InChI: InChI=1S/CH3O/c1-2/h2H,1H2

InChIKey: CBOIHMRHGLHBPB-UHFFFAOYSA-N

Hills Formula: C1H3O1

2D Image:

Aliases: CH2OH; Hydroxymethyl; Hydroxymethyl radical; Methanol radical; H2COH; OHCH2; HOCH2

Relative Molecular Mass: 31.03392 ± 0.00088

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-10.37	-16.67	± 0.28	kJ/mol

3D Image of CH2OH (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2OH (g)

The 20 contributors listed below account only for 63.1% of the provenance of Δ_fH° of CH2OH (g).
A total of 170 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
9.4	2872.1	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 10160 ± 70 cm-1	Ryazanov 2012
9.4	2870.9	CH3OH (g) → CH2OH (g) + H (g)	Δ_rH°(0 K) = 94.59 ± 0.17 kcal/mol	Nguyen 2015a
8.7	2865.3	CH2OH (g) → [CH2OH]+ (g)	Δ_rH°(0 K) = 7.553 ± 0.006 (×1.242) eV	Ruscic 1991, Ruscic 1991a, Litorja 1998a
8.5	2872.10	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 121.88 ± 0.46 (×1.915) kJ/mol	Marenich 2003b, note unc2
7.4	2880.10	CH2OH (g) → CH3O (g)	Δ_rH°(0 K) = 9.47 ± 0.17 kcal/mol	Nguyen 2015a
2.3	2865.1	CH2OH (g) → [CH2OH]+ (g)	Δ_rH°(0 K) = 7.56 ± 0.01 (×1.445) eV	Dyke 1984, Baker 1995a
2.0	2872.11	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 10188 ± 150 cm-1	Kamarchik 2012, est unc
2.0	2875.2	CH2OH (g) + HBr (g) → CH3OH (g) + Br (g)	Δ_rH°(450 K) = -38.78 ± 1.53 kJ/mol	Dobe 1996, 2nd Law
1.9	2823.2	CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -182.72 ± 0.05 (×1.719) kcal/mol	Rossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion
1.6	2864.9	CH2OH (g) → C (g) + 3 H (g) + O (g)	Δ_rH°(0 K) = 386.11 ± 0.50 kcal/mol	Matus 2007
1.2	2873.1	[CH2OH]+ (g) → CH2O (g) + H+ (g)	Δ_rH°(0 K) = 704.98 ± 0.39 kJ/mol	Czako 2009
1.2	2865.2	CH2OH (g) → [CH2OH]+ (g)	Δ_rH°(0 K) = 7.56 ± 0.02 eV	Tao 1992
1.0	2870.11	CH3OH (g) → CH2OH (g) + H (g)	Δ_rH°(0 K) = 95.05 ± 0.50 kcal/mol	Matus 2007
1.0	2877.10	CH2OH (g) + CH4 (g) → CH3OH (g) + CH3 (g)	Δ_rH°(0 K) = 8.5 ± 0.5 kcal/mol	Feller 2000a
1.0	2877.9	CH2OH (g) + CH4 (g) → CH3OH (g) + CH3 (g)	Δ_rH°(0 K) = 8.6 ± 0.5 kcal/mol	Matus 2007
0.8	2880.11	CH2OH (g) → CH3O (g)	Δ_rH°(0 K) = 9.62 ± 0.50 kcal/mol	Matus 2007
0.7	2865.12	CH2OH (g) → [CH2OH]+ (g)	Δ_rH°(0 K) = 7.523 ± 0.025 eV	Matus 2007, est unc
0.7	3889.11	CH3CH2OH (g) + CH2OH (g) → CH2CH2OH (g, gauche-syn) + CH3OH (g)	Δ_rH°(0 K) = 25.63 ± 2.00 kJ/mol	Klippenstein 2017
0.6	4856.5	(CH2OH)2 (g) → 2 CH2OH (g)	Δ_rH°(0 K) = 83.78 ± 1.50 kcal/mol	Ruscic W1RO
0.6	3889.9	CH3CH2OH (g) + CH2OH (g) → CH2CH2OH (g, gauche-syn) + CH3OH (g)	Δ_rH°(0 K) = 5.53 ± 0.50 kcal/mol	Matus 2007, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2OH (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
36.5	Methanol	CH3OH (g)	-190.04	-200.92	± 0.15	kJ/mol	32.04186 ± 0.00090	67-56-1*0
35.8	Methanol	CH3OH (cr,l)	-235.28	-238.62	± 0.16	kJ/mol	32.04186 ± 0.00090	67-56-1*500
32.7	Hydroxymethylium	[CH2OH]+ (g)	717.67	709.73	± 0.19	kJ/mol	31.03337 ± 0.00088	18682-95-6*0
29.5	Methoxy	CH3O (g)	28.92	21.55	± 0.27	kJ/mol	31.03392 ± 0.00088	2143-68-2*0
29.0	Methoxide	[CH3O]- (g)	-122.47	-130.20	± 0.27	kJ/mol	31.03447 ± 0.00088	3315-60-4*0
17.2	Chlorohydroxymethyl	CH(Cl)OH (g)	-54.9	-60.6	± 1.1	kJ/mol	65.4787 ± 0.0012	147139-06-8*0
17.2	Chlorohydroxymethyl	CH(Cl)OH (g, syn-gauche)	-54.9	-60.9	± 1.1	kJ/mol	65.4787 ± 0.0012	147139-06-8*1
16.8	Methanol cation	[CH3OH]+ (g)	856.81	846.49	± 0.32	kJ/mol	32.04131 ± 0.00090	12538-91-9*0
15.9	Formaldehyde	CH2O (g)	-105.389	-109.229	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*0
15.9	Formaldehyde	CH2O (g, para singlet)	-105.389	-109.229	± 0.096	kJ/mol	30.02598 ± 0.00087	50-00-0*21

Most Influential reactions involving CH2OH (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
0.202	2880.10	CH2OH (g) → CH3O (g)	Δ_rH°(0 K) = 9.47 ± 0.17 kcal/mol	Nguyen 2015a
0.196	3932.6	CH3OCH3 (g) + CH2OH (g) → CH3OCH2 (g) + CH3OH (g)	Δ_rH°(0 K) = 0.24 ± 2.00 kJ/mol	Klippenstein 2017
0.145	2865.3	CH2OH (g) → [CH2OH]+ (g)	Δ_rH°(0 K) = 7.553 ± 0.006 (×1.242) eV	Ruscic 1991, Ruscic 1991a, Litorja 1998a
0.132	2870.9	CH3OH (g) → CH2OH (g) + H (g)	Δ_rH°(0 K) = 94.59 ± 0.17 kcal/mol	Nguyen 2015a
0.126	7598.4	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.21 ± 0.9 kcal/mol	Ruscic W1RO
0.119	2866.8	[CH2OH]- (g) → CH2OH (g)	Δ_rH°(0 K) = -0.207 ± 0.050 eV	Ruscic W1RO
0.107	2872.1	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 10160 ± 70 cm-1	Ryazanov 2012
0.102	7598.2	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.79 ± 1.0 kcal/mol	Ruscic G4
0.096	2872.10	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 121.88 ± 0.46 (×1.915) kJ/mol	Marenich 2003b, note unc2
0.093	5327.4	CH(Cl)OH (g, syn-gauche) + CH3CH3 (g) → CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 3.86 ± 0.85 kcal/mol	Ruscic W1RO
0.092	5326.4	CH(Cl)OH (g, syn-gauche) + CH4 (g) → CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 8.68 ± 0.85 kcal/mol	Ruscic W1RO
0.090	4281.5	CH2OOH (g) + CH3OH (g) → CH3OOH (g) + CH2OH (g)	Δ_rH°(0 K) = -1.65 ± 0.85 kcal/mol	Ruscic W1RO
0.089	6580.5	CH3CH2CHOH (g) + CH2OH (g) → 2 CH3CHOH (g, gauche-anti)	Δ_rH°(0 K) = -4.89 ± 0.85 kcal/mol	Ruscic W1RO
0.084	7598.1	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.41 ± 1.1 kcal/mol	Ruscic G3X
0.083	5327.2	CH(Cl)OH (g, syn-gauche) + CH3CH3 (g) → CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 4.05 ± 0.90 kcal/mol	Ruscic G4
0.083	5327.1	CH(Cl)OH (g, syn-gauche) + CH3CH3 (g) → CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 3.67 ± 0.90 kcal/mol	Ruscic G3X
0.082	5326.1	CH(Cl)OH (g, syn-gauche) + CH4 (g) → CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 8.88 ± 0.90 kcal/mol	Ruscic G3X
0.082	5326.2	CH(Cl)OH (g, syn-gauche) + CH4 (g) → CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 9.11 ± 0.90 kcal/mol	Ruscic G4
0.080	4281.2	CH2OOH (g) + CH3OH (g) → CH3OOH (g) + CH2OH (g)	Δ_rH°(0 K) = -1.44 ± 0.90 kcal/mol	Ruscic G4
0.080	4281.4	CH2OOH (g) + CH3OH (g) → CH3OOH (g) + CH2OH (g)	Δ_rH°(0 K) = -2.01 ± 0.90 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, 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]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.