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].

Methoxymethane

Formula: CH3OCH3 (g)

CAS RN: 115-10-6

ATcT ID: 115-10-6*0

SMILES: COC

InChI: InChI=1S/C2H6O/c1-3-2/h1-2H3

InChIKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N

Hills Formula: C2H6O1

2D Image:

Aliases: CH3OCH3; Methoxymethane; Dimethyl ether; Dimethylether; Oxybismethane; 1,1'-Oxybismethane; Dimethyl oxide; Wood ether; Methyl ether; UN 1033; (CH3)2O; H3COCH3

Relative Molecular Mass: 46.0684 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-166.50	-184.01	± 0.37	kJ/mol

3D Image of CH3OCH3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3OCH3 (g)

The 20 contributors listed below account only for 75.1% of the provenance of Δ_fH° of CH3OCH3 (g).
A total of 70 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
57.5	4220.1	CH3OCH3 (g) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -349.06 ± 0.11 kcal/mol	Pilcher 1964
3.0	4219.1	2 CH4 (g) + H2O (g) → CH3OCH3 (g) + 2 H2 (g)	Δ_rH°(0 K) = 205.87 ± 2.00 kJ/mol	Klippenstein 2017
2.9	4221.7	CH3OCH3 (g) → CH3CH2OH (g)	Δ_rH°(0 K) = -51.22 ± 2.00 kJ/mol	Klippenstein 2017
1.2	3991.1	2 CH4 (g) + H2O (g) → CH3OCH2 (g) + 5/2 H2 (g)	Δ_rH°(0 K) = 385.74 ± 2.00 kJ/mol	Klippenstein 2017
1.0	4066.6	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 199.60 ± 2.0 kJ/mol	Klippenstein 2017
0.9	4225.8	O(CH2CH2) (g) + 2 CH4 (g) → CH3OCH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = -15.16 ± 0.8 kcal/mol	Ruscic W1RO, Parthiban 2001
0.8	4630.1	CH3CH2OCH3 (g) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -503.68 ± 0.15 (×2.327) kcal/mol	Pilcher 1964
0.7	4222.8	CH3OCH3 (g) + H2O (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 5.80 ± 0.9 kcal/mol	Parthiban 2001, Ruscic W1RO
0.7	121.2	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
0.6	4222.4	CH3OCH3 (g) + H2O (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 5.80 ± 1.0 kcal/mol	Ruscic G4
0.6	4222.7	CH3OCH3 (g) + H2O (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 6.11 ± 1.0 kcal/mol	Ruscic CBS-n
0.6	4225.7	O(CH2CH2) (g) + 2 CH4 (g) → CH3OCH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = -15.00 ± 1.0 kcal/mol	Ruscic CBS-n
0.6	4225.4	O(CH2CH2) (g) + 2 CH4 (g) → CH3OCH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = -14.26 ± 1.0 kcal/mol	Ruscic G4
0.5	2279.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.5	4221.6	CH3OCH3 (g) → CH3CH2OH (g)	Δ_rH°(0 K) = -50.9 ± 4.6 kJ/mol	Karton 2014
0.5	4222.3	CH3OCH3 (g) + H2O (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 6.00 ± 1.1 kcal/mol	Ruscic G3X
0.5	6710.5	C6H5OCH3 (g) + CH3OH (g) → C6H5OH (g) + CH3OCH3 (g)	Δ_rH°(0 K) = -1.21 ± 0.9 kcal/mol	Ruscic W1RO
0.5	4225.3	O(CH2CH2) (g) + 2 CH4 (g) → CH3OCH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = -14.72 ± 1.1 kcal/mol	Ruscic G3X
0.4	4056.7	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -284.81 ± 2.0 kJ/mol	Klippenstein 2017
0.4	4221.5	CH3OCH3 (g) → CH3CH2OH (g)	Δ_rH°(0 K) = -12.36 ± 1.2 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3OCH3 (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
27.4	Methoxyethane	CH3CH2OCH3 (g)	-194.80	-217.69	± 0.55	kJ/mol	60.0950 ± 0.0025	540-67-0*0
26.2	Methoxymethyl	CH3OCH2 (g)	13.19	0.63	± 0.91	kJ/mol	45.0605 ± 0.0017	16520-04-0*0
24.8	Methoxyethene	CH2CHOCH3 (g, cis)	-89.5	-107.4	± 1.1	kJ/mol	58.0791 ± 0.0025	107-25-5*2
24.8	Methoxyethene	CH2CHOCH3 (g)	-89.5	-106.8	± 1.1	kJ/mol	58.0791 ± 0.0025	107-25-5*0
20.3	Methoxymethylene	CH3OCH (g)	129.13	118.62	± 0.78	kJ/mol	44.0526 ± 0.0017	19527-10-7*0
20.3	Methoxymethylene	CH3OCH (g, singlet)	129.13	118.62	± 0.78	kJ/mol	44.0526 ± 0.0017	19527-10-7*2
20.3	Methoxymethylene	CH3OCH (g, anti singlet)	129.13	118.60	± 0.78	kJ/mol	44.0526 ± 0.0017	19527-10-7*21
20.1	Methoxymethylene	CH3OCH (g, gauche triplet)	245.3	235.8	± 1.4	kJ/mol	44.0526 ± 0.0017	19527-10-7*1
15.5	Water	H2O (cr,l)	-286.272	-285.800	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
15.5	Water	H2O (l)		-285.800	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590

Most Influential reactions involving CH3OCH3 (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
0.598	4220.1	CH3OCH3 (g) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -349.06 ± 0.11 kcal/mol	Pilcher 1964
0.196	3993.6	CH3OCH3 (g) + CH2OH (g) → CH3OCH2 (g) + CH3OH (g)	Δ_rH°(0 K) = 0.24 ± 2.00 kJ/mol	Klippenstein 2017
0.193	3992.6	CH3OCH3 (g) → CH3OCH2 (g) + H (g)	Δ_rH°(0 K) = 395.96 ± 2.00 kJ/mol	Klippenstein 2017
0.155	4066.6	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 199.60 ± 2.0 kJ/mol	Klippenstein 2017
0.148	4067.5	CH3OCH (g, gauche triplet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, triplet)	Δ_rH°(0 K) = 10.86 ± 0.85 kcal/mol	Ruscic W1RO
0.132	4067.2	CH3OCH (g, gauche triplet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, triplet)	Δ_rH°(0 K) = 11.19 ± 0.90 kcal/mol	Ruscic G4
0.132	4067.4	CH3OCH (g, gauche triplet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, triplet)	Δ_rH°(0 K) = 11.76 ± 0.90 kcal/mol	Ruscic CBS-n
0.132	4067.1	CH3OCH (g, gauche triplet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, triplet)	Δ_rH°(0 K) = 10.30 ± 0.90 kcal/mol	Ruscic G3X
0.107	4067.3	CH3OCH (g, gauche triplet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, triplet)	Δ_rH°(0 K) = 11.04 ± 1.0 kcal/mol	Ruscic CBS-n
0.083	4648.5	CH2CHOCH3 (g, cis) + CH3OH (g) → CH3OCH3 (g) + CH2CHOH (g, syn)	Δ_rH°(0 K) = -0.14 ± 0.85 kcal/mol	Ruscic W1RO
0.077	4638.5	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = -0.01 ± 0.85 kcal/mol	Ruscic W1RO
0.076	5224.5	NH(CH2CH2) (g) + CH3OCH3 (g) → O(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = -2.92 ± 0.85 kcal/mol	Ruscic W1RO
0.074	4648.1	CH2CHOCH3 (g, cis) + CH3OH (g) → CH3OCH3 (g) + CH2CHOH (g, syn)	Δ_rH°(0 K) = 0.03 ± 0.90 kcal/mol	Ruscic G3X
0.074	4648.2	CH2CHOCH3 (g, cis) + CH3OH (g) → CH3OCH3 (g) + CH2CHOH (g, syn)	Δ_rH°(0 K) = 0.00 ± 0.90 kcal/mol	Ruscic G4
0.074	4648.4	CH2CHOCH3 (g, cis) + CH3OH (g) → CH3OCH3 (g) + CH2CHOH (g, syn)	Δ_rH°(0 K) = -0.04 ± 0.90 kcal/mol	Ruscic CBS-n
0.073	4647.5	CH2CHOCH3 (g, cis) + CH3CH3 (g) → CH3OCH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 6.31 ± 0.9 kcal/mol	Ruscic W1RO
0.068	4638.4	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.05 ± 0.90 kcal/mol	Ruscic CBS-n
0.068	4638.1	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.01 ± 0.90 kcal/mol	Ruscic G3X
0.068	4638.2	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.01 ± 0.90 kcal/mol	Ruscic G4
0.068	5224.4	NH(CH2CH2) (g) + CH3OCH3 (g) → O(CH2CH2) (g) + (CH3)2NH (g)	Δ_rH°(0 K) = -2.90 ± 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. 1.130 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.