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]

Methanol

Formula: CH3OH (cr,l)

CAS RN: 67-56-1

ATcT ID: 67-56-1*500

SMILES: CO

InChI: InChI=1S/CH4O/c1-2/h2H,1H3

InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N

Hills Formula: C1H4O1

2D Image:

Aliases: CH3OH; Methanol; Carbinol; Methylol; Methyl alcohol; Methyl hydroxide; Wood alcohol; H3COH; MeOH; CH3OH g; CH3OH l; CH3OH cr, l; CH3OH cr,l

Relative Molecular Mass: 32.04186 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-235.28	-238.62	± 0.16	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3OH (cr,l)

The 20 contributors listed below account only for 56.4% of the provenance of Δ_fH° of CH3OH (cr,l).
A total of 369 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
14.3	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
7.7	2873.1	[CH2OH]+ (g) → CH2O (g) + H+ (g)	Δ_rH°(0 K) = 704.98 ± 0.39 kJ/mol	Czako 2009
3.8	2825.1	CH3OH (g) → CH4 (g) + O (g, singlet)	Δ_rH°(0 K) = 133.94 ± 0.17 kcal/mol	Nguyen 2015a
3.5	2824.1	CH3OH (g) → CH3 (g) + OH (g)	Δ_rH°(0 K) = 90.12 ± 0.17 kcal/mol	Nguyen 2015a
3.2	2827.1	CH3OH (g) → CH2 (g, triplet) + H2O (g)	Δ_rH°(0 K) = 81.77 ± 0.17 kcal/mol	Nguyen 2015a
3.2	2831.1	CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(303.15 K) = -725.36 ± 0.13 (×6.037) kJ/mol	Chao 1965, mw conversion
3.2	2826.1	CH3OH (g) → CH2 (g, singlet) + H2O (g)	Δ_rH°(0 K) = 90.84 ± 0.17 kcal/mol	Nguyen 2015a
3.2	2897.1	CH3OH (g) → CH2O (g) + H2 (g)	Δ_rH°(0 K) = 20.28 ± 0.17 kcal/mol	Nguyen 2015a
2.5	2943.6	CH3OH (g) → HCOH (g, trans) + H2 (g)	Δ_rH°(0 K) = 72.44 ± 0.17 kcal/mol	Nguyen 2015a
1.3	2536.8	CH3NH2 (g) + H2O (g) → CH3OH (g) + NH3 (g)	Δ_rH°(0 K) = 4.07 ± 0.25 kcal/mol	Karton 2011
1.2	2871.1	CH3OH (g) → [CH2OH]+ (g) + H (g)	Δ_rH°(0 K) = 11.6454 ± 0.0017 eV	Borkar 2011
1.2	120.2	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
1.2	2816.11	CH3OH (g) → 4 H (g) + C (g) + O (g)	Δ_rH°(0 K) = 480.94 ± 0.30 kcal/mol	Karton 2011
1.1	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.8	2872.1	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 10160 ± 70 cm-1	Ryazanov 2012
0.8	2829.6	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.684 ± 0.060 kJ/mol	Svoboda 1973
0.8	2829.5	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.677 ± 0.060 kJ/mol	Fiock 1931, Rossini 1932a
0.8	2842.6	CH2OH2 (g) → CH3OH (g)	Δ_rH°(0 K) = -81.83 ± 0.17 kcal/mol	Nguyen 2015a
0.8	2872.10	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 121.88 ± 0.46 (×1.915) kJ/mol	Marenich 2003b, note unc2
0.8	2822.1	CH4 (g) + H2O (g) → CH3OH (g) + H2 (g)	Δ_rH°(0 K) = 115.40 ± 1.5 kJ/mol	Klippenstein 2017

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3OH (cr,l)

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
98.0	Methanol	CH3OH (g)	-190.04	-200.92	± 0.15	kJ/mol	32.04186 ± 0.00090	67-56-1*0
70.1	Hydroxymethylium	[CH2OH]+ (g)	717.67	709.73	± 0.19	kJ/mol	31.03337 ± 0.00088	18682-95-6*0
44.6	Methanol cation	[CH3OH]+ (g)	856.81	846.49	± 0.32	kJ/mol	32.04131 ± 0.00090	12538-91-9*0
37.1	Methoxy	CH3O (g)	28.92	21.55	± 0.27	kJ/mol	31.03392 ± 0.00088	2143-68-2*0
37.1	Methoxide	[CH3O]- (g)	-122.47	-130.20	± 0.27	kJ/mol	31.03447 ± 0.00088	3315-60-4*0
35.8	Hydroxymethyl	CH2OH (g)	-10.37	-16.67	± 0.28	kJ/mol	31.03392 ± 0.00088	2597-43-5*0
29.1	Methyl nitrite	CH3ONO (g)	-55.54	-66.21	± 0.45	kJ/mol	61.0401 ± 0.0010	624-91-9*0
29.1	Methyl nitrite	CH3ONO (g, cis)	-55.54	-67.32	± 0.45	kJ/mol	61.0401 ± 0.0010	624-91-9*2
23.1	Methyl nitrite	CH3ONO (cr,l)		-88.77	± 0.56	kJ/mol	61.0401 ± 0.0010	624-91-9*500
21.4	Methanol dimer	(CH3OH)2 (g)	-398.5	-419.2	± 1.4	kJ/mol	64.0837 ± 0.0018	42845-44-3*0

Most Influential reactions involving CH3OH (cr,l)

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
0.249	2829.5	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.677 ± 0.060 kJ/mol	Fiock 1931, Rossini 1932a
0.249	2829.6	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.684 ± 0.060 kJ/mol	Svoboda 1973
0.183	2829.4	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.66 ± 0.07 kJ/mol	Polak 1971, note unc
0.128	2829.12	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 9.00 ± 0.02 kcal/mol	Green 1960, Rossini 1934a
0.039	4736.1	HC(O)OCH2CH3 (cr,l) + CH3OH (cr,l) → HC(O)OCH3 (l) + CH3CH2OH (cr,l)	Δ_rH°(298.15 K) = -0.68 ± 1.22 kcal/mol	Hine 1974, note unc
0.036	2831.1	CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(303.15 K) = -725.36 ± 0.13 (×6.037) kJ/mol	Chao 1965, mw conversion
0.032	2829.11	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 8.97 ± 0.03 (×1.325) kcal/mol	Wadso 1966a
0.024	2829.1	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.83 ± 0.19 kJ/mol	Majer 1985
0.022	2829.7	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.65 ± 0.20 kJ/mol	Konicek 1973, note unc
0.019	2829.13	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(273.15 K) = 9.232 ± 0.051 kcal/mol	Staveley 1949
0.015	2829.8	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 9.066 ± 0.017 (×3.364) kcal/mol	McCurdy 1963, note unc
0.009	2830.6	CH3OH (cr,l) → CH3OH (g)	Δ_rG°(297.497 K) = 4.506 ± 0.098 (×3.152) kJ/mol	Boublik 1972, 3rd Law
0.009	2830.4	CH3OH (cr,l) → CH3OH (g)	Δ_rG°(295.795 K) = 4.704 ± 0.102 (×3.084) kJ/mol	Garriga 1996, 3rd Law
0.008	2829.10	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(336.96 K) = 8.591 ± 0.080 kcal/mol	Mathews 1926, note unc3
0.007	2830.2	CH3OH (cr,l) → CH3OH (g)	Δ_rG°(298.910 K) = 4.372 ± 0.098 (×3.437) kJ/mol	ThermoData 2004, 3rd Law
0.007	2830.12	CH3OH (cr,l) → CH3OH (g)	Δ_rG°(286.746 K) = 5.750 ± 0.160 (×2.134) kJ/mol	Radulescu 1938, ThermoData 2004, 3rd Law
0.007	2830.10	CH3OH (cr,l) → CH3OH (g)	Δ_rG°(295.468 K) = 4.772 ± 0.103 (×3.364) kJ/mol	Joukovsky 1934, ThermoData 2004, 3rd Law
0.006	2830.14	CH3OH (cr,l) → CH3OH (g)	Δ_rG°(330.306 K) = 0.921 ± 0.367 kJ/mol	Dulitskaya 1945, ThermoData 2004, 3rd Law
0.005	2829.3	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 38.00 ± 0.40 kJ/mol	NBS Tables 1989
0.005	2831.6	CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(293.15 K) = -174.03 ± 0.5 kcal/mol	Roth 1932a, Roth 1931, Rossini 1932a, est unc

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.