Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].
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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: |
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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) | Uncertainty | Units |
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-235.20 | -238.54 | ± 0.15 | kJ/mol |
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Top contributors to the provenance of ΔfH° of CH3OH (cr,l)The 20 contributors listed below account only for 58.3% of the provenance of ΔfH° of CH3OH (cr,l). A total of 394 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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 22.0 | 2958.2 | CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(298.15 K) = -182.72 ± 0.05 (×1.269) kcal/mol | Rossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion | 6.5 | 3008.1 | [CH2OH]+ (g) → CH2O (g) + H+ (g)  | ΔrH°(0 K) = 704.98 ± 0.39 kJ/mol | Czako 2009 | 3.1 | 2960.1 | CH3OH (g) → CH4 (g) + O (g, singlet)  | ΔrH°(0 K) = 133.94 ± 0.17 kcal/mol | Nguyen 2015a | 2.9 | 2959.1 | CH3OH (g) → CH3 (g) + OH (g)  | ΔrH°(0 K) = 90.12 ± 0.17 kcal/mol | Nguyen 2015a | 2.7 | 2962.1 | CH3OH (g) → CH2 (g, triplet) + H2O (g)  | ΔrH°(0 K) = 81.77 ± 0.17 kcal/mol | Nguyen 2015a | 2.7 | 2961.1 | CH3OH (g) → CH2 (g, singlet) + H2O (g)  | ΔrH°(0 K) = 90.84 ± 0.17 kcal/mol | Nguyen 2015a | 2.7 | 3032.1 | CH3OH (g) → CH2O (g) + H2 (g)  | ΔrH°(0 K) = 20.28 ± 0.17 kcal/mol | Nguyen 2015a | 2.1 | 3078.6 | CH3OH (g) → HCOH (g, trans) + H2 (g)  | ΔrH°(0 K) = 72.44 ± 0.17 kcal/mol | Nguyen 2015a | 2.1 | 2966.1 | CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(303.15 K) = -725.36 ± 0.13 (×6.874) kJ/mol | Chao 1965, mw conversion | 1.3 | 125.2 | 1/2 O2 (g) + H2 (g) → H2O (cr,l)  | ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/mol | Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930 | 1.2 | 2376.1 | 2 H2 (g) + C (graphite) → CH4 (g)  | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | 1.1 | 3006.1 | CH3OH (g) → [CH2OH]+ (g) + H (g)  | ΔrH°(0 K) = 11.6454 ± 0.0017 eV | Borkar 2011 | 1.1 | 2671.8 | CH3NH2 (g) + H2O (g) → CH3OH (g) + NH3 (g)  | ΔrH°(0 K) = 4.07 ± 0.25 kcal/mol | Karton 2011 | 1.0 | 2964.6 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.684 ± 0.060 kJ/mol | Svoboda 1973 | 1.0 | 2964.5 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.677 ± 0.060 kJ/mol | Fiock 1931, Rossini 1932a | 1.0 | 2951.11 | CH3OH (g) → 4 H (g) + C (g) + O (g)  | ΔrH°(0 K) = 480.94 ± 0.30 kcal/mol | Karton 2011 | 0.7 | 2964.4 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.66 ± 0.07 kJ/mol | Polak 1971, note unc | 0.7 | 3007.1 | CH2OH (g) → CH2O (g) + H (g)  | ΔrH°(0 K) = 10160 ± 70 cm-1 | Ryazanov 2012 | 0.7 | 2977.6 | CH2OH2 (g) → CH3OH (g)  | ΔrH°(0 K) = -81.83 ± 0.17 kcal/mol | Nguyen 2015a | 0.6 | 4555.9 | CH2(OH)2 (g, C2 gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 65.05 ± 2.00 kJ/mol | Klippenstein 2017 |
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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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 97.7 | Methanol | CH3OH (g) | | -189.96 | -200.84 | ± 0.14 | kJ/mol | 32.04186 ± 0.00090 | 67-56-1*0 | 67.0 | Hydroxymethylium | [CH2OH]+ (g) | | 717.75 | 709.81 | ± 0.18 | kJ/mol | 31.03337 ± 0.00088 | 18682-95-6*0 | 41.7 | Methanol cation | [CH3OH]+ (g) | | 856.89 | 846.57 | ± 0.32 | kJ/mol | 32.04131 ± 0.00090 | 12538-91-9*0 | 35.6 | Methoxy | CH3O (g) | | 28.98 | 21.61 | ± 0.26 | kJ/mol | 31.03392 ± 0.00088 | 2143-68-2*0 | 35.5 | Methoxide | [CH3O]- (g) | | -122.41 | -130.13 | ± 0.26 | kJ/mol | 31.03447 ± 0.00088 | 3315-60-4*0 | 32.7 | Hydroxymethyl | CH2OH (g) | | -10.10 | -16.41 | ± 0.28 | kJ/mol | 31.03392 ± 0.00088 | 2597-43-5*0 | 20.9 | Water | H2O (cr,l) | | -286.273 | -285.801 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*500 | 20.9 | Water | H2O (l) | | | -285.801 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*590 | 20.9 | Water | H2O (l, eq.press.) | | | -285.802 | ± 0.022 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*589 | 20.9 | Oxonium | [H3O]+ (aq) | | | -285.801 | ± 0.022 | kJ/mol | 19.02267 ± 0.00037 | 13968-08-6*800 |
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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.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.249 | 2964.5 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.677 ± 0.060 kJ/mol | Fiock 1931, Rossini 1932a | 0.249 | 2964.6 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.684 ± 0.060 kJ/mol | Svoboda 1973 | 0.183 | 2964.4 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.66 ± 0.07 kJ/mol | Polak 1971, note unc | 0.128 | 2964.12 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 9.00 ± 0.02 kcal/mol | Green 1960, Rossini 1934a | 0.038 | 5242.1 | HC(O)OCH2CH3 (cr,l) + CH3OH (cr,l) → HC(O)OCH3 (l) + CH3CH2OH (cr,l)  | ΔrH°(298.15 K) = -0.68 ± 1.22 kcal/mol | Hine 1974, note unc | 0.032 | 2964.11 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 8.97 ± 0.03 (×1.325) kcal/mol | Wadso 1966a | 0.024 | 2964.1 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.83 ± 0.19 kJ/mol | Majer 1985 | 0.023 | 2966.1 | CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(303.15 K) = -725.36 ± 0.13 (×6.874) kJ/mol | Chao 1965, mw conversion | 0.022 | 2964.7 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 37.65 ± 0.20 kJ/mol | Konicek 1973, note unc | 0.019 | 2964.13 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(273.15 K) = 9.232 ± 0.051 kcal/mol | Staveley 1949 | 0.015 | 2964.8 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 9.066 ± 0.017 (×3.364) kcal/mol | McCurdy 1963, note unc | 0.009 | 2965.6 | CH3OH (cr,l) → CH3OH (g)  | ΔrG°(297.497 K) = 4.506 ± 0.098 (×3.152) kJ/mol | Boublik 1972, 3rd Law | 0.009 | 2965.4 | CH3OH (cr,l) → CH3OH (g)  | ΔrG°(295.795 K) = 4.704 ± 0.102 (×3.084) kJ/mol | Garriga 1996, 3rd Law | 0.008 | 2964.10 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(336.96 K) = 8.591 ± 0.080 kcal/mol | Mathews 1926, note unc3 | 0.007 | 2965.2 | CH3OH (cr,l) → CH3OH (g)  | ΔrG°(298.910 K) = 4.372 ± 0.098 (×3.437) kJ/mol | ThermoData 2004, 3rd Law | 0.007 | 2965.12 | CH3OH (cr,l) → CH3OH (g)  | ΔrG°(286.746 K) = 5.750 ± 0.160 (×2.134) kJ/mol | Radulescu 1938, ThermoData 2004, 3rd Law | 0.007 | 2965.10 | CH3OH (cr,l) → CH3OH (g)  | ΔrG°(295.468 K) = 4.772 ± 0.103 (×3.364) kJ/mol | Joukovsky 1934, ThermoData 2004, 3rd Law | 0.006 | 2965.14 | CH3OH (cr,l) → CH3OH (g)  | ΔrG°(330.306 K) = 0.921 ± 0.367 kJ/mol | Dulitskaya 1945, ThermoData 2004, 3rd Law | 0.005 | 2964.3 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(298.15 K) = 38.00 ± 0.40 kJ/mol | NBS Tables 1989 | 0.005 | 2964.9 | CH3OH (cr,l) → CH3OH (g)  | ΔrH°(337.33 K) = 8.60 ± 0.10 kcal/mol | Bennewitz 1938, ThermoData 2004 |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov |
4
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B. Ruscic and D. H. Bross
Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry
Faraday Discuss. (in press) (2024)
[DOI: 10.1039/D4FD00110A]
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5
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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]
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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