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].

Methoxymethylene

Formula: CH3OCH (g, anti singlet)

CAS RN: 19527-10-7

ATcT ID: 19527-10-7*21

SMILES: CO[CH]

InChI: InChI=1S/C2H4O/c1-3-2/h1H,2H3

InChIKey: QJVFBSULGFNYKF-UHFFFAOYSA-N

Hills Formula: C2H4O1

2D Image:

Aliases: CH3OCH; Methoxymethylene; Methoxycarbene

Relative Molecular Mass: 44.0526 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
129.13	118.60	± 0.78	kJ/mol

3D Image of CH3OCH (g, anti singlet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3OCH (g, anti singlet)

The 20 contributors listed below account only for 71.9% of the provenance of Δ_fH° of CH3OCH (g, anti singlet).
A total of 46 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
13.9	4056.7	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -284.81 ± 2.0 kJ/mol	Klippenstein 2017
12.2	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
7.7	4060.6	CH3OCH (g, anti singlet) → CH3COH (g, syn singlet)	Δ_rH°(0 K) = -60.44 ± 2.0 kJ/mol	Klippenstein 2017
3.8	4066.5	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.45 ± 0.85 kcal/mol	Ruscic W1RO
3.4	4066.1	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.43 ± 0.90 kcal/mol	Ruscic G3X
3.4	4066.2	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.48 ± 0.90 kcal/mol	Ruscic G4
3.4	4066.4	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.87 ± 0.90 kcal/mol	Ruscic CBS-n
2.7	4066.3	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.03 ± 1.0 kcal/mol	Ruscic CBS-n
2.2	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
2.2	4056.5	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -68.27 ± 1.2 kcal/mol	Ruscic W1RO
2.0	4058.5	CH3OCH (g, anti singlet) → CH2CHOH (g, anti)	Δ_rH°(0 K) = -57.45 ± 1.2 kcal/mol	Ruscic W1RO
1.8	4056.2	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -67.40 ± 1.3 kcal/mol	Ruscic G4
1.8	4056.4	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -68.16 ± 1.3 kcal/mol	Ruscic CBS-n
1.7	4058.4	CH3OCH (g, anti singlet) → CH2CHOH (g, anti)	Δ_rH°(0 K) = -56.66 ± 1.3 kcal/mol	Ruscic CBS-n
1.7	4058.2	CH3OCH (g, anti singlet) → CH2CHOH (g, anti)	Δ_rH°(0 K) = -56.10 ± 1.3 kcal/mol	Ruscic G4
1.6	4056.1	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -67.51 ± 1.4 kcal/mol	Ruscic G3X
1.5	4059.5	CH3OCH (g, anti singlet) → CH3COH (g, anti singlet)	Δ_rH°(0 K) = -17.62 ± 1.2 kcal/mol	Ruscic W1RO
1.4	4058.1	CH3OCH (g, anti singlet) → CH2CHOH (g, anti)	Δ_rH°(0 K) = -56.09 ± 1.4 kcal/mol	Ruscic G3X
1.3	4059.4	CH3OCH (g, anti singlet) → CH3COH (g, anti singlet)	Δ_rH°(0 K) = -16.88 ± 1.3 kcal/mol	Ruscic CBS-n
1.3	4059.2	CH3OCH (g, anti singlet) → CH3COH (g, anti singlet)	Δ_rH°(0 K) = -16.76 ± 1.3 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3OCH (g, anti singlet)

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
100.0	Methoxymethylene	CH3OCH (g, singlet)	129.13	118.62	± 0.78	kJ/mol	44.0526 ± 0.0017	19527-10-7*2
100.0	Methoxymethylene	CH3OCH (g)	129.13	118.62	± 0.78	kJ/mol	44.0526 ± 0.0017	19527-10-7*0
36.2	Methoxymethylene	CH3OCH (g, syn singlet)	144.7	134.3	± 1.4	kJ/mol	44.0526 ± 0.0017	19527-10-7*22
25.9	1-Hydroxyethylidene	CH3COH (g, syn singlet)	69.98	59.47	± 0.86	kJ/mol	44.0526 ± 0.0017	30967-49-8*22
24.0	Methoxymethylene	CH3OCH (g, gauche triplet)	245.3	235.8	± 1.4	kJ/mol	44.0526 ± 0.0017	19527-10-7*1
20.3	Methoxymethane	CH3OCH3 (g)	-166.50	-184.01	± 0.37	kJ/mol	46.0684 ± 0.0017	115-10-6*0
19.6	1-Hydroxyethylidene	CH3COH (g, anti singlet)	57.36	46.98	± 0.78	kJ/mol	44.0526 ± 0.0017	30967-49-8*21
19.6	1-Hydroxyethylidene	CH3COH (g, singlet)	57.35	47.04	± 0.78	kJ/mol	44.0526 ± 0.0017	30967-49-8*2
19.6	1-Hydroxyethylidene	CH3COH (g)	57.35	47.04	± 0.78	kJ/mol	44.0526 ± 0.0017	30967-49-8*0
13.5	Ethenol	CH2CHOH (g, anti)	-108.95	-119.67	± 0.50	kJ/mol	44.0526 ± 0.0017	557-75-5*2

Most Influential reactions involving CH3OCH (g, anti singlet)

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
1.000	4051.1	CH3OCH (g, singlet) → CH3OCH (g, anti singlet)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic W1RO, Ruscic G4, Ruscic CBS-n
1.000	4052.1	CH3OCH (g) → CH3OCH (g, anti singlet)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic W1RO, Ruscic G4, Ruscic CBS-n
0.247	4060.6	CH3OCH (g, anti singlet) → CH3COH (g, syn singlet)	Δ_rH°(0 K) = -60.44 ± 2.0 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
0.152	4056.7	CH3OCH (g, anti singlet) → CH3CHO (g)	Δ_rH°(0 K) = -284.81 ± 2.0 kJ/mol	Klippenstein 2017
0.148	4055.5	CH3OCH (g, anti singlet) + CH3COH (g, gauche triplet) → CH3OCH (g, gauche triplet) + CH3COH (g, anti singlet)	Δ_rH°(0 K) = -2.88 ± 0.85 kcal/mol	Ruscic W1RO
0.132	4055.2	CH3OCH (g, anti singlet) + CH3COH (g, gauche triplet) → CH3OCH (g, gauche triplet) + CH3COH (g, anti singlet)	Δ_rH°(0 K) = -2.67 ± 0.90 kcal/mol	Ruscic G4
0.132	4055.1	CH3OCH (g, anti singlet) + CH3COH (g, gauche triplet) → CH3OCH (g, gauche triplet) + CH3COH (g, anti singlet)	Δ_rH°(0 K) = -2.63 ± 0.90 kcal/mol	Ruscic G3X
0.132	4055.4	CH3OCH (g, anti singlet) + CH3COH (g, gauche triplet) → CH3OCH (g, gauche triplet) + CH3COH (g, anti singlet)	Δ_rH°(0 K) = -2.67 ± 0.90 kcal/mol	Ruscic CBS-n
0.124	4053.5	CH3OCH (g, anti singlet) → CH3OCH (g, syn singlet)	Δ_rH°(0 K) = 1337 ± 300 cm-1	Ruscic W1RO
0.116	4053.4	CH3OCH (g, anti singlet) → CH3OCH (g, syn singlet)	Δ_rH°(0 K) = 1372 ± 310 cm-1	Ruscic CBS-n
0.116	4053.2	CH3OCH (g, anti singlet) → CH3OCH (g, syn singlet)	Δ_rH°(0 K) = 1362 ± 310 cm-1	Ruscic G4
0.113	4053.1	CH3OCH (g, anti singlet) → CH3OCH (g, syn singlet)	Δ_rH°(0 K) = 1408 ± 315 cm-1	Ruscic G3X
0.107	4055.3	CH3OCH (g, anti singlet) + CH3COH (g, gauche triplet) → CH3OCH (g, gauche triplet) + CH3COH (g, anti singlet)	Δ_rH°(0 K) = -2.24 ± 1.0 kcal/mol	Ruscic CBS-n
0.091	4053.3	CH3OCH (g, anti singlet) → CH3OCH (g, syn singlet)	Δ_rH°(0 K) = 1368 ± 350 cm-1	Ruscic CBS-n
0.049	4066.5	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.45 ± 0.85 kcal/mol	Ruscic W1RO
0.043	4066.2	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.48 ± 0.90 kcal/mol	Ruscic G4
0.043	4066.4	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.87 ± 0.90 kcal/mol	Ruscic CBS-n
0.043	4066.1	CH3OCH (g, anti singlet) + CH4 (g) → CH3OCH3 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 47.43 ± 0.90 kcal/mol	Ruscic G3X
0.038	4059.5	CH3OCH (g, anti singlet) → CH3COH (g, anti singlet)	Δ_rH°(0 K) = -17.62 ± 1.2 kcal/mol	Ruscic W1RO

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.