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].

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:

CO
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-235.16-238.50± 0.14kJ/mol

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

The 20 contributors listed below account only for 62.0% of the provenance of ΔfH° of CH3OH (cr,l).
A total of 347 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
28.62870.2 CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -182.72 ± 0.05 (×1.044) kcal/molRossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion
5.92920.1 [CH2OH]+ (g) → CH2O (g) + H+ (g) ΔrH°(0 K) = 704.98 ± 0.39 kJ/molCzako 2009
2.82872.1 CH3OH (g) → CH4 (g) + O (g, singlet) ΔrH°(0 K) = 133.94 ± 0.17 kcal/molNguyen 2015a
2.62871.1 CH3OH (g) → CH3 (g) + OH (g) ΔrH°(0 K) = 90.12 ± 0.17 kcal/molNguyen 2015a
2.42874.1 CH3OH (g) → CH2 (g, triplet) + H2O (g) ΔrH°(0 K) = 81.77 ± 0.17 kcal/molNguyen 2015a
2.42944.1 CH3OH (g) → CH2O (g) + H2 (g) ΔrH°(0 K) = 20.28 ± 0.17 kcal/molNguyen 2015a
2.42873.1 CH3OH (g) → CH2 (g, singlet) + H2O (g) ΔrH°(0 K) = 90.84 ± 0.17 kcal/molNguyen 2015a
1.92990.6 CH3OH (g) → HCOH (g, trans) + H2 (g) ΔrH°(0 K) = 72.44 ± 0.17 kcal/molNguyen 2015a
1.72878.1 CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(303.15 K) = -725.36 ± 0.13 (×7.179) kJ/molChao 1965, mw conversion
1.6125.2 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
1.32290.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
1.12876.5 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.677 ± 0.060 kJ/molFiock 1931, Rossini 1932a
1.12876.6 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.684 ± 0.060 kJ/molSvoboda 1973
1.02918.1 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
1.02583.8 CH3NH2 (g) + H2O (g) → CH3OH (g) + NH3 (g) ΔrH°(0 K) = 4.07 ± 0.25 kcal/molKarton 2011
0.92863.11 CH3OH (g) → 4 H (g) + C (g) + O (g) ΔrH°(0 K) = 480.94 ± 0.30 kcal/molKarton 2011
0.82876.4 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.66 ± 0.07 kJ/molPolak 1971, note unc
0.62919.1 CH2OH (g) → CH2O (g) + H (g) ΔrH°(0 K) = 10160 ± 70 cm-1Ryazanov 2012
0.62889.6 CH2OH2 (g) → CH3OH (g) ΔrH°(0 K) = -81.83 ± 0.17 kcal/molNguyen 2015a
0.62876.12 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 9.00 ± 0.02 kcal/molGreen 1960, Rossini 1934a

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
97.4 MethanolCH3OH (g)CO-189.91-200.80± 0.14kJ/mol32.04186 ±
0.00090		67-56-1*0
65.2 Hydroxymethylium[CH2OH]+ (g)[CH2+]O717.79709.85± 0.18kJ/mol31.03337 ±
0.00088		18682-95-6*0
40.0 Methanol cation[CH3OH]+ (g)[CH3+]O856.94846.61± 0.32kJ/mol32.04131 ±
0.00090		12538-91-9*0
33.5 MethoxyCH3O (g)C[O]29.0721.69± 0.26kJ/mol31.03392 ±
0.00088		2143-68-2*0
33.4 Methoxide[CH3O]- (g)C[O-]-122.32-130.05± 0.26kJ/mol31.03447 ±
0.00088		3315-60-4*0
31.2 HydroxymethylCH2OH (g)[CH2]O-10.08-16.38± 0.28kJ/mol31.03392 ±
0.00088		2597-43-5*0
25.3 Methyl nitriteCH3ONO (g)CON=O-55.42-66.09± 0.43kJ/mol61.0401 ±
0.0010		624-91-9*0
25.3 Methyl nitriteCH3ONO (g, cis)CON=O-55.42-67.20± 0.43kJ/mol61.0401 ±
0.0010		624-91-9*2
23.1 WaterH2O (cr,l)O-286.274-285.802± 0.022kJ/mol18.01528 ±
0.00033		7732-18-5*500
23.1 WaterH2O (l)O-285.802± 0.022kJ/mol18.01528 ±
0.00033		7732-18-5*590

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
0.2492876.6 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.684 ± 0.060 kJ/molSvoboda 1973
0.2492876.5 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.677 ± 0.060 kJ/molFiock 1931, Rossini 1932a
0.1832876.4 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.66 ± 0.07 kJ/molPolak 1971, note unc
0.1282876.12 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 9.00 ± 0.02 kcal/molGreen 1960, Rossini 1934a
0.0395021.1 HC(O)OCH2CH3 (cr,l) + CH3OH (cr,l) → HC(O)OCH3 (l) + CH3CH2OH (cr,l) ΔrH°(298.15 K) = -0.68 ± 1.22 kcal/molHine 1974, note unc
0.0322876.11 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 8.97 ± 0.03 (×1.325) kcal/molWadso 1966a
0.0242876.1 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.83 ± 0.19 kJ/molMajer 1985
0.0222876.7 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 37.65 ± 0.20 kJ/molKonicek 1973, note unc
0.0192876.13 CH3OH (cr,l) → CH3OH (g) ΔrH°(273.15 K) = 9.232 ± 0.051 kcal/molStaveley 1949
0.0192878.1 CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(303.15 K) = -725.36 ± 0.13 (×7.179) kJ/molChao 1965, mw conversion
0.0152876.8 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 9.066 ± 0.017 (×3.364) kcal/molMcCurdy 1963, note unc
0.0092877.6 CH3OH (cr,l) → CH3OH (g) ΔrG°(297.497 K) = 4.506 ± 0.098 (×3.152) kJ/molBoublik 1972, 3rd Law
0.0092877.4 CH3OH (cr,l) → CH3OH (g) ΔrG°(295.795 K) = 4.704 ± 0.102 (×3.084) kJ/molGarriga 1996, 3rd Law
0.0082876.10 CH3OH (cr,l) → CH3OH (g) ΔrH°(336.96 K) = 8.591 ± 0.080 kcal/molMathews 1926, note unc3
0.0072877.2 CH3OH (cr,l) → CH3OH (g) ΔrG°(298.910 K) = 4.372 ± 0.098 (×3.437) kJ/molThermoData 2004, 3rd Law
0.0072877.12 CH3OH (cr,l) → CH3OH (g) ΔrG°(286.746 K) = 5.750 ± 0.160 (×2.134) kJ/molRadulescu 1938, ThermoData 2004, 3rd Law
0.0072877.10 CH3OH (cr,l) → CH3OH (g) ΔrG°(295.468 K) = 4.772 ± 0.103 (×3.364) kJ/molJoukovsky 1934, ThermoData 2004, 3rd Law
0.0062877.14 CH3OH (cr,l) → CH3OH (g) ΔrG°(330.306 K) = 0.921 ± 0.367 kJ/molDulitskaya 1945, ThermoData 2004, 3rd Law
0.0052876.3 CH3OH (cr,l) → CH3OH (g) ΔrH°(298.15 K) = 38.00 ± 0.40 kJ/molNBS Tables 1989
0.0052876.9 CH3OH (cr,l) → CH3OH (g) ΔrH°(337.33 K) = 8.60 ± 0.10 kcal/molBennewitz 1938, ThermoData 2004
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. 1.148 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.