Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Methoxyethane

Formula: CH3CH2OCH3 (g)

CAS RN: 540-67-0

ATcT ID: 540-67-0*0

SMILES: CCOC

InChI: InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3

InChIKey: XOBKSJJDNFUZPF-UHFFFAOYSA-N

Hills Formula: C3H8O1

2D Image:

Aliases: CH3CH2OCH3; Methoxyethane; Ethyl methyl ether; Ethylmethylether; Methyl ethyl ether; Methylethylether; Ethoxymethane; UN 1039; CH3OCH2CH3; C2H5OCH3; CH3OC2H5; MeOEt; EtOMe

Relative Molecular Mass: 60.0950 ± 0.0025

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-194.79	-217.68	± 0.55	kJ/mol

3D Image of CH3CH2OCH3 (g)

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Top contributors to the provenance of Δ_fH° of CH3CH2OCH3 (g)

The 20 contributors listed below account only for 73.5% of the provenance of Δ_fH° of CH3CH2OCH3 (g).
A total of 38 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
12.9	4731.1	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
7.5	4736.1	CH3CH2OCH2CH3 (g) + 6 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -657.51 ± 0.18 kcal/mol	Pilcher 1963
6.8	4730.1	3 CH4 (g) + H2O (g) → CH3CH2OCH3 (g) + 3 H2 (g)	Δ_rH°(0 K) = 244.35 ± 2.00 kJ/mol	Klippenstein 2017
6.6	4769.2	CH3CH(OH)CH3 (g) → CH3CH2OCH3 (g)	Δ_rH°(0 K) = 53.62 ± 2.00 kJ/mol	Klippenstein 2017
4.5	4739.5	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = -0.01 ± 0.85 kcal/mol	Ruscic W1RO
4.0	4739.1	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.01 ± 0.90 kcal/mol	Ruscic G3X
4.0	4739.2	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.01 ± 0.90 kcal/mol	Ruscic G4
4.0	4739.4	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.05 ± 0.90 kcal/mol	Ruscic CBS-n
3.6	4259.1	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
3.2	4739.3	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.03 ± 1.0 kcal/mol	Ruscic CBS-n
2.0	4734.5	CH3CH2OCH3 (g) + H2O (g) → CH3CH2OH (g) + CH3OH (g)	Δ_rH°(0 K) = 6.05 ± 0.85 kcal/mol	Ruscic W1RO
1.8	4734.2	CH3CH2OCH3 (g) + H2O (g) → CH3CH2OH (g) + CH3OH (g)	Δ_rH°(0 K) = 6.11 ± 0.90 kcal/mol	Ruscic G4
1.8	4734.4	CH3CH2OCH3 (g) + H2O (g) → CH3CH2OH (g) + CH3OH (g)	Δ_rH°(0 K) = 6.47 ± 0.90 kcal/mol	Ruscic CBS-n
1.8	4734.1	CH3CH2OCH3 (g) + H2O (g) → CH3CH2OH (g) + CH3OH (g)	Δ_rH°(0 K) = 6.29 ± 0.90 kcal/mol	Ruscic G3X
1.5	4733.5	CH3CH2OCH3 (g) + CH3CH3 (g) → CH3OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.30 ± 0.85 kcal/mol	Ruscic W1RO
1.4	4734.3	CH3CH2OCH3 (g) + H2O (g) → CH3CH2OH (g) + CH3OH (g)	Δ_rH°(0 K) = 6.49 ± 1.0 kcal/mol	Ruscic CBS-n
1.4	4732.5	CH3CH2OCH3 (g) + CH3OH (g) → CH3OCH3 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = 0.26 ± 0.85 kcal/mol	Ruscic W1RO
1.3	4733.2	CH3CH2OCH3 (g) + CH3CH3 (g) → CH3OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.32 ± 0.90 kcal/mol	Ruscic G4
1.3	4733.4	CH3CH2OCH3 (g) + CH3CH3 (g) → CH3OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.38 ± 0.90 kcal/mol	Ruscic CBS-n
1.3	4733.1	CH3CH2OCH3 (g) + CH3CH3 (g) → CH3OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.48 ± 0.90 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2OCH3 (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
38.1	Ethoxyethane	CH3CH2OCH2CH3 (g)	-223.72	-251.14	± 0.60	kJ/mol	74.1216 ± 0.0033	60-29-7*0
37.8	Ethoxyethane	CH3CH2OCH2CH3 (cr,l)	-266.19	-278.51	± 0.60	kJ/mol	74.1216 ± 0.0033	60-29-7*500
27.4	Methoxymethane	CH3OCH3 (g)	-166.51	-184.01	± 0.37	kJ/mol	46.0684 ± 0.0017	115-10-6*0
19.8	Methoxyethene	CH2CHOCH3 (g, cis)	-89.5	-107.4	± 1.1	kJ/mol	58.0791 ± 0.0025	107-25-5*2
19.8	Methoxyethene	CH2CHOCH3 (g)	-89.5	-106.8	± 1.1	kJ/mol	58.0791 ± 0.0025	107-25-5*0
14.6	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.665	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
14.2	Water	H2O (cr,l)	-286.270	-285.798	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
14.2	Water	H2O (l)		-285.798	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
14.2	Oxonium	[H3O]+ (aq)		-285.798	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
14.2	Water	H2O (l, eq.press.)		-285.799	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589

Most Influential reactions involving CH3CH2OCH3 (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
0.133	4731.1	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
0.083	4769.2	CH3CH(OH)CH3 (g) → CH3CH2OCH3 (g)	Δ_rH°(0 K) = 53.62 ± 2.00 kJ/mol	Klippenstein 2017
0.082	4747.5	CH2CHOCH3 (g, cis) + CH3CH2CH3 (g) → CH3CH2OCH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 3.01 ± 0.9 kcal/mol	Ruscic W1RO
0.077	4739.5	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = -0.01 ± 0.85 kcal/mol	Ruscic W1RO
0.073	4730.1	3 CH4 (g) + H2O (g) → CH3CH2OCH3 (g) + 3 H2 (g)	Δ_rH°(0 K) = 244.35 ± 2.00 kJ/mol	Klippenstein 2017
0.068	4739.4	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.05 ± 0.90 kcal/mol	Ruscic CBS-n
0.068	4739.1	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.01 ± 0.90 kcal/mol	Ruscic G3X
0.068	4739.2	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.01 ± 0.90 kcal/mol	Ruscic G4
0.066	4747.4	CH2CHOCH3 (g, cis) + CH3CH2CH3 (g) → CH3CH2OCH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 3.21 ± 1.0 kcal/mol	Ruscic CBS-n
0.066	4747.2	CH2CHOCH3 (g, cis) + CH3CH2CH3 (g) → CH3CH2OCH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.75 ± 1.0 kcal/mol	Ruscic G4
0.055	4739.3	CH3CH2OCH2CH3 (g) + CH3OCH3 (g) → 2 CH3CH2OCH3 (g)	Δ_rH°(0 K) = 0.03 ± 1.0 kcal/mol	Ruscic CBS-n
0.055	4747.1	CH2CHOCH3 (g, cis) + CH3CH2CH3 (g) → CH3CH2OCH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.90 ± 1.1 kcal/mol	Ruscic G3X
0.039	4747.3	CH2CHOCH3 (g, cis) + CH3CH2CH3 (g) → CH3CH2OCH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.73 ± 1.3 kcal/mol	Ruscic CBS-n
0.034	4740.5	CH3CH2OCH2CH3 (g) + CH3OH (g) → CH3CH2OCH3 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = 0.25 ± 0.85 kcal/mol	Ruscic W1RO
0.032	4741.5	CH3CH2OCH2CH3 (g) + CH3CH3 (g) → CH3CH2OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.29 ± 0.85 kcal/mol	Ruscic W1RO
0.030	4740.1	CH3CH2OCH2CH3 (g) + CH3OH (g) → CH3CH2OCH3 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = 0.30 ± 0.90 kcal/mol	Ruscic G3X
0.030	4740.4	CH3CH2OCH2CH3 (g) + CH3OH (g) → CH3CH2OCH3 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = 0.41 ± 0.90 kcal/mol	Ruscic CBS-n
0.030	4740.2	CH3CH2OCH2CH3 (g) + CH3OH (g) → CH3CH2OCH3 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = 0.33 ± 0.90 kcal/mol	Ruscic G4
0.028	4741.1	CH3CH2OCH2CH3 (g) + CH3CH3 (g) → CH3CH2OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.49 ± 0.90 kcal/mol	Ruscic G3X
0.028	4741.4	CH3CH2OCH2CH3 (g) + CH3CH3 (g) → CH3CH2OCH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.43 ± 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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.