Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

1-Hydroperoxyethylium

Formula: [CH3CHOOH]+ (g, cis triplet)

CAS RN: *126898-98-4

ATcT ID: *126898-98-4*12

SMILES: C[CH+]OO

InChI: InChI=1S/C2H5O2/c1-2-4-3/h2-3H,1H3/q+1

InChIKey: HOOOUYZWAHEWIO-UHFFFAOYSA-N

InChI: InChI=1S/C2H4O2/c1-2-4-3/h2H,1H3/p+1

InChIKey: OATRENYCMVOEIQ-UHFFFAOYSA-O

Hills Formula: C2H5O2+

2D Image:

Aliases: [CH3CHOOH]+; 1-Hydroperoxyethylium; 1-Hydroperoxyeth-1-ylium; 1-Ethylidenedioxidan-1-ium; CH3CHOOH+

Relative Molecular Mass: 61.0594 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
843.8	831.8	± 2.6	kJ/mol

3D Image of [CH3CHOOH]+ (g, cis triplet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CHOOH]+ (g, cis triplet)

The 20 contributors listed below account only for 81.4% of the provenance of Δ_fH° of [CH3CHOOH]+ (g, cis triplet).
A total of 37 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
15.8	4693.4	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 187 ± 300 cm-1	Ruscic W1RO
14.8	4693.2	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 189 ± 310 cm-1	Ruscic G4
14.3	4693.1	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 183 ± 315 cm-1	Ruscic G3X
11.6	4693.3	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 206 ± 350 cm-1	Ruscic CBS-n
3.6	4682.4	CH3CHOOH (g) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = 8.324 ± 0.040 eV	Ruscic W1RO
1.9	4695.4	[CH3CHOOH]+ (g, trans triplet) → [CH3CH2OO]+ (g, triplet)	Δ_rH°(0 K) = 19.44 ± 0.9 kcal/mol	Ruscic W1RO
1.8	4716.5	CH3CH2OOH (g) → [CH2CH2OOH]+ (g, triplet) + H (g)	Δ_rH°(0 K) = 14.084 ± 0.040 eV	Ruscic W1RO
1.6	4692.4	[CH3CHOOH]+ (g, trans singlet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = 12761 ± 420 cm-1	Ruscic W1RO
1.5	4695.2	[CH3CHOOH]+ (g, trans triplet) → [CH3CH2OO]+ (g, triplet)	Δ_rH°(0 K) = 19.80 ± 1.0 kcal/mol	Ruscic G4
1.5	4712.4	[CH2CH2OOH]+ (g, triplet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = -37.65 ± 0.85 kcal/mol	Ruscic W1RO
1.4	4692.2	[CH3CHOOH]+ (g, trans singlet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = 12338 ± 450 cm-1	Ruscic G4
1.3	4712.1	[CH2CH2OOH]+ (g, triplet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = -38.12 ± 0.90 kcal/mol	Ruscic G3X
1.3	4712.2	[CH2CH2OOH]+ (g, triplet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = -37.82 ± 0.90 kcal/mol	Ruscic G4
1.3	4695.1	[CH3CHOOH]+ (g, trans triplet) → [CH3CH2OO]+ (g, triplet)	Δ_rH°(0 K) = 20.18 ± 1.1 kcal/mol	Ruscic G3X
1.2	4650.5	CH3CH2OO (g, gauche) → [CH3CH2OO]+ (g, triplet)	Δ_rH°(0 K) = 9.624 ± 0.040 eV	Ruscic W1RO
1.2	4678.5	CH3CH2OOH (g) → [CH3CH2OO]+ (g, triplet) + H (g)	Δ_rH°(0 K) = 13.294 ± 0.040 eV	Ruscic W1RO
1.2	4692.1	[CH3CHOOH]+ (g, trans singlet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = 12294 ± 490 cm-1	Ruscic G3X
1.1	4712.3	[CH2CH2OOH]+ (g, triplet) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = -38.26 ± 1.00 kcal/mol	Ruscic CBS-n
1.0	4682.2	CH3CHOOH (g) → [CH3CHOOH]+ (g, trans triplet)	Δ_rH°(0 K) = 8.319 ± 0.073 eV	Ruscic G4
1.0	4701.5	CH2CH2OOH (g, gauche-syn) → [CH2CH2OOH]+ (g, triplet)	Δ_rH°(0 K) = 9.693 ± 0.040 eV	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CHOOH]+ (g, cis triplet)

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
65.8	1-Hydroperoxyethylium	[CH3CHOOH]+ (g, trans triplet)	841.5	829.5	± 1.7	kJ/mol	61.0594 ± 0.0017	126898-98-411
65.8	1-Hydroperoxyethylium	[CH3CHOOH]+ (g, triplet)	841.5	830.3	± 1.7	kJ/mol	61.0594 ± 0.0017	126898-98-41
40.8	2-Hydroperoxyethylium	[CH2CH2OOH]+ (g, triplet)	1000.0	989.1	± 1.6	kJ/mol	61.0594 ± 0.0017	84824-62-41
38.4	Ethoxyoxoniumylidene	[CH3CH2OO]+ (g, triplet)	923.9	911.6	± 1.5	kJ/mol	61.0594 ± 0.0017	268728-77-4*1
38.4	Ethoxyoxoniumylidene	[CH3CH2OO]+ (g)	923.9	911.6	± 1.5	kJ/mol	61.0594 ± 0.0017	268728-77-4*0
30.8	1-Hydroperoxyethylium	[CH3CHOOH]+ (g)	690.7	675.8	± 1.5	kJ/mol	61.0594 ± 0.0017	126898-98-40
30.8	1-Hydroperoxyethylium	[CH3CHOOH]+ (g, singlet)	690.7	675.8	± 1.5	kJ/mol	61.0594 ± 0.0017	126898-98-42
30.8	1-Hydroperoxyethylium	[CH3CHOOH]+ (g, trans singlet)	690.7	675.0	± 1.5	kJ/mol	61.0594 ± 0.0017	126898-98-421
28.6	1-Hydroperoxyethyl	CH3CHOOH (g)	39.7	26.1	± 1.3	kJ/mol	61.0599 ± 0.0017	126898-98-4*0
26.9	Ethoxyoxoniumylidene	[CH3CH2OO]+ (g, cis singlet)	962.5	946.1	± 1.7	kJ/mol	61.0594 ± 0.0017	268728-77-4*22

Most Influential reactions involving [CH3CHOOH]+ (g, cis triplet)

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
0.279	4693.4	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 187 ± 300 cm-1	Ruscic W1RO
0.261	4693.2	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 189 ± 310 cm-1	Ruscic G4
0.253	4693.1	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 183 ± 315 cm-1	Ruscic G3X
0.205	4693.3	[CH3CHOOH]+ (g, trans triplet) → [CH3CHOOH]+ (g, cis triplet)	Δ_rH°(0 K) = 206 ± 350 cm-1	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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.