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].

Methylperoxy anion

Formula: [CH3OO]- (g)

CAS RN: 35683-44-4

ATcT ID: 35683-44-4*0

SMILES: CO[O-]

InChI: InChI=1S/CH3O2/c1-3-2/h1H3/q-1

InChIKey: DDTJNCSPHMYSCK-UHFFFAOYSA-N

Hills Formula: C1H3O2-

2D Image:

Aliases: [CH3OO]-; Methylperoxy anion; Methylperoxy ion (1-); Methyldioxy anion; Methyldioxy ion (1-); Methylperoxyl anion; Methylperoxyl ion (1-); Methylperoxo anion; Methylperoxo ion (1-); CH3OO-

Relative Molecular Mass: 47.0339 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-89.66	-99.81	± 0.45	kJ/mol

3D Image of [CH3OO]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3OO]- (g)

The 20 contributors listed below account only for 79.8% of the provenance of Δ_fH° of [CH3OO]- (g).
A total of 65 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
27.7	4632.1	[CH3OO]- (g) → CH3OO (g)	Δ_rH°(0 K) = 1.161 ± 0.005 eV	Blanksby 2001
19.8	4634.9	[CH3OO]- (g) → C (g) + 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 1942.76 ± 1. kJ/mol	Welch 2019, Welch 2018
7.1	4643.6	CH3OO (g) → CH3 (g) + O2 (g)	Δ_rH°(0 K) = 30.40 ± 0.17 kcal/mol	Nguyen 2014a
6.9	4632.10	[CH3OO]- (g) → CH3OO (g)	Δ_rH°(0 K) = 1.161 ± 0.010 eV	Welch 2019, Welch 2018
3.6	4630.9	CH3OO (g) → C (g) + 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 1830.74 ± 1. kJ/mol	Welch 2019, Welch 2018
2.7	4645.6	CH3OOH (g) → [CH3OO]- (g) + H+ (g)	Δ_rH°(0 K) = 1553.64 ± 2 kJ/mol	Welch 2019, Welch 2018
1.5	4690.6	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 1.48 ± 2.0 kJ/mol	Welch 2019, Welch 2018
1.3	4541.9	CH3OOH (g) → C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 2184.34 ± 1. kJ/mol	Welch 2019, Welch 2018
1.1	4633.9	[CH3OO]+ (g) → C (g) + 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 840.85 ± 1. kJ/mol	Welch 2019, Welch 2018
0.9	4641.1	CH3OO (g) → [CH3]+ (g) + O2 (g)	Δ_rH°(0 K) = 11.15 ± 0.02 eV	Tang 2020a
0.8	4635.1	CH4 (g) + 2 H2O (g) → CH3OO (g) + 5/2 H2 (g)	Δ_rH°(0 K) = 567.06 ± 2.0 kJ/mol	Klippenstein 2017
0.8	4643.7	CH3OO (g) → CH3 (g) + O2 (g)	Δ_rH°(0 K) = 30.75 ± 0.50 kcal/mol	Nguyen 2014a, est unc
0.7	4631.13	CH3OO (g) → [CH3OO]+ (g)	Δ_rH°(0 K) = 10.259 ± 0.010 eV	Welch 2019, Welch 2018
0.7	4645.5	CH3OOH (g) → [CH3OO]- (g) + H+ (g)	Δ_rH°(0 K) = 371.45 ± 0.90 kcal/mol	Ruscic W1RO
0.7	3186.5	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 50.41 ± 0.9 kcal/mol	Ruscic W1RO
0.6	3186.4	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 51.09 ± 1.0 kcal/mol	Ruscic CBS-n
0.6	3186.2	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 49.91 ± 1.0 kcal/mol	Ruscic G4
0.5	4690.5	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 0.66 ± 0.8 kcal/mol	Ruscic W1RO
0.5	4634.8	[CH3OO]- (g) → C (g) + 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 464.66 ± 1.50 kcal/mol	Ruscic W1RO
0.5	3186.1	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 50.67 ± 1.1 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3OO]- (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
58.3	Methylperoxy	CH3OO (g)	22.56	13.11	± 0.34	kJ/mol	47.0333 ± 0.0010	2143-58-0*0
27.9	Methyl hydroperoxide	CH3OOH (g)	-114.82	-127.64	± 0.42	kJ/mol	48.0413 ± 0.0010	3031-73-0*0
18.7	Hydroxymethyleneoxonium	[CH2OOH]+ (g)	792.97	782.83	± 0.62	kJ/mol	47.0328 ± 0.0010	77144-12-8*0
16.2	Methoxyoxoniumylidene	[CH3OO]+ (g)	1012.33	1003.50	± 0.67	kJ/mol	47.0328 ± 0.0010	86475-50-5*0
15.0	Peroxyformate	[HC(O)OO]- (g)	-340.93	-346.38	± 0.80	kJ/mol	61.0174 ± 0.0012	104960-05-6*0
15.0	Peroxyformate	[HC(O)OO]- (g, syn)	-340.93	-346.38	± 0.80	kJ/mol	61.0174 ± 0.0012	104960-05-6*1
14.9	Ethaneperoxolate	[CH3CH2OO]- (g, gauche)	-120.32	-136.93	± 0.68	kJ/mol	61.0604 ± 0.0017	268728-75-2*3
14.9	Ethaneperoxolate	[CH3CH2OO]- (g)	-120.32	-136.38	± 0.68	kJ/mol	61.0604 ± 0.0017	268728-75-2*0
14.5	Peroxyformyl	HC(O)OO (g, syn)	-100.40	-105.71	± 0.67	kJ/mol	61.0168 ± 0.0012	56240-83-6*1
14.5	Peroxyformyl	HC(O)OO (g)	-100.40	-105.50	± 0.67	kJ/mol	61.0168 ± 0.0012	56240-83-6*0

Most Influential reactions involving [CH3OO]- (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
0.589	4632.1	[CH3OO]- (g) → CH3OO (g)	Δ_rH°(0 K) = 1.161 ± 0.005 eV	Blanksby 2001
0.199	4634.9	[CH3OO]- (g) → C (g) + 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 1942.76 ± 1. kJ/mol	Welch 2019, Welch 2018
0.147	4632.10	[CH3OO]- (g) → CH3OO (g)	Δ_rH°(0 K) = 1.161 ± 0.010 eV	Welch 2019, Welch 2018
0.112	4690.6	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 1.48 ± 2.0 kJ/mol	Welch 2019, Welch 2018
0.067	4645.6	CH3OOH (g) → [CH3OO]- (g) + H+ (g)	Δ_rH°(0 K) = 1553.64 ± 2 kJ/mol	Welch 2019, Welch 2018
0.050	3186.5	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 50.41 ± 0.9 kcal/mol	Ruscic W1RO
0.041	3186.4	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 51.09 ± 1.0 kcal/mol	Ruscic CBS-n
0.041	3186.2	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 49.91 ± 1.0 kcal/mol	Ruscic G4
0.040	4690.5	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 0.66 ± 0.8 kcal/mol	Ruscic W1RO
0.034	3186.1	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 50.67 ± 1.1 kcal/mol	Ruscic G3X
0.025	4690.2	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 0.31 ± 1.0 kcal/mol	Ruscic G4
0.025	4690.4	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 0.60 ± 1.0 kcal/mol	Ruscic CBS-n
0.024	3186.3	[HC(O)OO]- (g, syn) + CH4 (g) → [CH3OO]- (g) + CH2O (g)	Δ_rH°(0 K) = 50.37 ± 1.3 kcal/mol	Ruscic CBS-n
0.019	4645.5	CH3OOH (g) → [CH3OO]- (g) + H+ (g)	Δ_rH°(0 K) = 371.45 ± 0.90 kcal/mol	Ruscic W1RO
0.017	4690.1	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 0.62 ± 1.2 kcal/mol	Ruscic G3X
0.015	4690.3	[CH3CH2OO]- (g, gauche) + CH3OOH (g) → CH3CH2OOH (g) + [CH3OO]- (g)	Δ_rH°(0 K) = 0.71 ± 1.3 kcal/mol	Ruscic CBS-n
0.005	4632.9	[CH3OO]- (g) → CH3OO (g)	Δ_rH°(0 K) = 1.180 ± 0.050 eV	Ruscic W1RO
0.005	4646.1	[CH3OO]- (g) + HCCH (g) → [CCH]- (g) + CH3OOH (g)	Δ_rG°(298.15 K) = 2.7 ± 0.6 (×2.954) kcal/mol	Blanksby 2001
0.005	4645.4	CH3OOH (g) → [CH3OO]- (g) + H+ (g)	Δ_rH°(0 K) = 370.84 ± 1.7 kcal/mol	Ruscic CBS-n
0.005	4634.8	[CH3OO]- (g) → C (g) + 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 464.66 ± 1.50 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.