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].

Ethyloxoniumyl

Formula: [CH3CH2OH]+ (g)

CAS RN: 34480-55-2

ATcT ID: 34480-55-2*0

SMILES: CC[OH+]

InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/q+1

InChIKey: MMFGLAVKOXZMDF-UHFFFAOYSA-N

Hills Formula: C2H6O1+

2D Image:

Aliases: [CH3CH2OH]+; Ethyloxoniumyl; Ethyloxoniumyl ion; Ethyloxoniumyl cation; Ethyloxoniumyl ion (1+); Ethanol cation; Ethanol ion (1+); Ethyl alcohol cation; Ethyl alcohol ion (1+); Ethyl hydroxide cation; Ethyl hydroxide ion (1+); CH3CH2OH+; [C2H5OH]+; C2H5OH+

Relative Molecular Mass: 46.0679 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
783.3	766.4	± 1.7	kJ/mol

3D Image of [CH3CH2OH]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CH2OH]+ (g)

The 13 contributors listed below account for 92.6% of the provenance of Δ_fH° of [CH3CH2OH]+ (g).

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
20.6	4083.7	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.479 ± 0.036 eV	Ruscic W1RO, Bodi 2012
17.1	4080.5	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.407 ± 0.040 eV	Ruscic W1RO
6.6	4081.5	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 521.96 ± 1.50 kcal/mol	Ruscic W1RO
6.1	4083.3	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.491 ± 0.066 eV	Ruscic G4
5.8	4081.2	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 520.90 ± 1.60 kcal/mol	Ruscic G4
5.5	4083.6	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.549 ± 0.068 (×1.022) eV	Ruscic CBS-n
5.3	4081.4	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 523.29 ± 1.60 (×1.044) kcal/mol	Ruscic CBS-n
5.1	4080.2	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.388 ± 0.073 eV	Ruscic G4
5.0	4081.1	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 520.63 ± 1.72 kcal/mol	Ruscic G3X
4.8	4080.4	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.353 ± 0.075 eV	Ruscic CBS-n
3.7	4083.2	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.484 ± 0.084 eV	Ruscic G3X
3.3	4083.5	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.564 ± 0.089 eV	Ruscic CBS-n
3.1	4081.3	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 521.55 ± 2.16 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CH2OH]+ (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
9.0	Ethanol	CH3CH2OH (g)	-217.20	-234.92	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*0
8.8	Ethanol	CH3CH2OH (cr,l)	-269.63	-277.39	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*500
7.2	Methanol cation	[CH3OH]+ (g)	856.93	846.61	± 0.32	kJ/mol	32.04131 ± 0.00090	12538-91-9*0
4.3	1-Hydroxyethylium	[CH3CHOH]+ (g)	608.87	594.44	± 0.38	kJ/mol	45.0600 ± 0.0017	18682-96-7*0
4.3	1-Hydroxyethylium	[CH3CHOH]+ (g, anti)	608.87	594.44	± 0.38	kJ/mol	45.0600 ± 0.0017	18682-96-7*1
3.1	Ethoxy	CH3CH2O (g)	1.35	-12.08	± 0.42	kJ/mol	45.0605 ± 0.0017	2154-50-9*0
3.1	Ethoxy	CH3CH2O (g, X 2A")	1.35	-12.56	± 0.42	kJ/mol	45.0605 ± 0.0017	2154-50-9*51
3.1	Ethoxide	[CH3CH2O]- (g)	-163.78	-178.72	± 0.44	kJ/mol	45.0610 ± 0.0017	16331-64-9*0
3.1	Ethoxy	CH3CH2O (g, A 2A')	5.61	-8.82	± 0.43	kJ/mol	45.0605 ± 0.0017	2154-50-9*52
2.9	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0

Most Influential reactions involving [CH3CH2OH]+ (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
0.216	4083.7	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.479 ± 0.036 eV	Ruscic W1RO, Bodi 2012
0.174	4080.5	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.407 ± 0.040 eV	Ruscic W1RO
0.066	4081.5	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 521.96 ± 1.50 kcal/mol	Ruscic W1RO
0.064	4083.3	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.491 ± 0.066 eV	Ruscic G4
0.058	4081.2	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 520.90 ± 1.60 kcal/mol	Ruscic G4
0.058	4083.6	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.549 ± 0.068 (×1.022) eV	Ruscic CBS-n
0.053	4081.4	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 523.29 ± 1.60 (×1.044) kcal/mol	Ruscic CBS-n
0.052	4080.2	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.388 ± 0.073 eV	Ruscic G4
0.050	4081.1	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 520.63 ± 1.72 kcal/mol	Ruscic G3X
0.049	4080.4	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.353 ± 0.075 eV	Ruscic CBS-n
0.039	4083.2	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.484 ± 0.084 eV	Ruscic G3X
0.035	4083.5	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.564 ± 0.089 eV	Ruscic CBS-n
0.032	4080.1	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.412 ± 0.093 eV	Ruscic G3X
0.032	4081.3	[CH3CH2OH]+ (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 521.55 ± 2.16 kcal/mol	Ruscic CBS-n
0.028	4080.3	CH3CH2OH (g) → [CH3CH2OH]+ (g)	Δ_rH°(0 K) = 10.386 ± 0.099 eV	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.