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-Hydroxyethylium

Formula: [CH3CHOH]+ (g)

CAS RN: 18682-96-7

ATcT ID: 18682-96-7*0

SMILES: C[CH+]O

InChI: InChI=1S/C2H5O/c1-2-3/h2-3H,1H3/q+1

InChIKey: GVWBHEKHFYAXOH-UHFFFAOYSA-N

Hills Formula: C2H5O1+

2D Image:

Aliases: [CH3CHOH]+; 1-Hydroxyethylium; 1-Hydroxyethylium ion; 1-Hydroxyethylium cation; 1-Hydroxyethylium ion (1+); 1-Hydroxyethyl cation; 1-Hydroxyethyl ion (1+); alpha-Hydroxyethyl cation; alpha-Hydroxyethyl ion (1+); CH3CHOH+; 475503-68-5

Relative Molecular Mass: 45.0600 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
608.87	594.44	± 0.38	kJ/mol

3D Image of [CH3CHOH]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CHOH]+ (g)

The 20 contributors listed below account only for 74.6% of the provenance of Δ_fH° of [CH3CHOH]+ (g).
A total of 126 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
33.3	4109.1	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.801 ± 0.005 eV	Ruscic 1994c
20.8	4112.1	CH3OH (g) + [CH3CHOH]+ (g) → CH3CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 0.848 ± 0.006 eV	Ruscic 1993, Ruscic 1994c
4.1	4086.1	CH3CH2OH (g) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(305.65 K) = -1408.03 ± 0.40 kJ/mol	Rossini 1932a, Rossini 1934a, note old units, mw conversion
2.0	4109.3	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.81 ± 0.02 eV	Ruscic 1994c, Brehm 1971
1.9	4089.2	CH3CH2OH (cr,l) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(303.15 K) = -1367.06 ± 0.26 (×2.229) kJ/mol	Chao 1965, mw conversion
1.9	4109.2	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.78 ± 0.02 (×1.044) eV	Refaey 1968
1.9	4200.1	CH3CHO (g) + H2 (g) → CH3CH2OH (g)	Δ_rH°(355.15 K) = -16.752 ± 0.100 kcal/mol	Dolliver 1938, note unc
1.2	4113.9	CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 0.827 ± 0.025 eV	Matus 2007, est unc
1.1	4101.9	[CH3CHOH]+ (g, anti) → 2 C (g) + 5 H (g) + O (g)	Δ_rH°(0 K) = 511.38 ± 0.80 kcal/mol	Matus 2007, Matus 2006
0.7	3004.1	CH3OH (g) → [CH2OH]+ (g) + H (g)	Δ_rH°(0 K) = 11.6454 ± 0.0017 eV	Borkar 2011
0.6	4110.9	CH3CH2OH (g) → [CH3CHOH]+ (g, anti) + H (g)	Δ_rH°(0 K) = 10.817 ± 0.035 eV	Matus 2007, est unc
0.6	4104.9	CH3CHOH (g, gauche-anti) → [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = 6.745 ± 0.035 eV	Matus 2007, est unc
0.5	4138.8	[(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = -0.66 ± 0.8 kcal/mol	Ruscic W1RO
0.5	4110.8	CH3CH2OH (g) → [CH3CHOH]+ (g, anti) + H (g)	Δ_rH°(0 K) = 10.806 ± 0.040 eV	Ruscic W1RO
0.5	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.5	4104.8	CH3CHOH (g, gauche-anti) → [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = 6.753 ± 0.040 eV	Ruscic W1RO
0.4	4113.8	CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 0.854 ± 0.040 eV	Ruscic W1RO
0.4	4078.13	CH3CH2OH (g) → 2 C (g) + O (g) + 6 H (g)	Δ_rH°(0 K) = 760.68 ± 0.30 kcal/mol	Karton 2011
0.4	4113.7	CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 0.848 ± 0.043 eV	Ruscic CBS-n
0.4	4106.8	CH3CHOH (g, gauche-syn) → [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = 6.739 ± 0.040 eV	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CHOH]+ (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
100.0	1-Hydroxyethylium	[CH3CHOH]+ (g, anti)	608.87	594.44	± 0.38	kJ/mol	45.0600 ± 0.0017	18682-96-7*1
48.1	Ethanol	CH3CH2OH (g)	-217.20	-234.92	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*0
47.3	Ethanol	CH3CH2OH (cr,l)	-269.63	-277.39	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*500
21.2	1-Hydroxyethyl	CH3CHOH (g, gauche-anti)	-42.73	-56.16	± 0.46	kJ/mol	45.0605 ± 0.0017	2348-46-1*1
21.2	1-Hydroxyethyl	CH3CHOH (g)	-42.73	-56.16	± 0.46	kJ/mol	45.0605 ± 0.0017	2348-46-1*0
18.3	1-Hydroxyethylium	[CH3CHOH]+ (g, syn)	610.9	596.5	± 1.1	kJ/mol	45.0600 ± 0.0017	18682-96-7*2
18.3	Ethoxy	CH3CH2O (g, X 2A")	1.35	-12.56	± 0.42	kJ/mol	45.0605 ± 0.0017	2154-50-9*51
18.3	Ethoxy	CH3CH2O (g)	1.35	-12.08	± 0.42	kJ/mol	45.0605 ± 0.0017	2154-50-9*0
18.1	2-Hydroxyethyl	CH2CH2OH (g, gauche-syn)	-12.90	-26.17	± 0.48	kJ/mol	45.0605 ± 0.0017	4422-54-2*1
18.1	2-Hydroxyethyl	CH2CH2OH (g)	-12.90	-26.17	± 0.48	kJ/mol	45.0605 ± 0.0017	4422-54-2*0

Most Influential reactions involving [CH3CHOH]+ (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
1.000	4100.1	[CH3CHOH]+ (g) → [CH3CHOH]+ (g, anti)	Δ_rH°(0 K) = 0 ± 0 cm-1	Curtiss 1995, Ruscic G3B3, Ruscic G3, Ruscic CBS-n
0.455	4109.1	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.801 ± 0.005 eV	Ruscic 1994c
0.330	4112.1	CH3OH (g) + [CH3CHOH]+ (g) → CH3CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 0.848 ± 0.006 eV	Ruscic 1993, Ruscic 1994c
0.028	4109.3	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.81 ± 0.02 eV	Ruscic 1994c, Brehm 1971
0.026	4109.2	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.78 ± 0.02 (×1.044) eV	Refaey 1968
0.002	4103.1	CH3CHOH (g) → [CH3CHOH]+ (g)	Δ_rH°(0 K) = 6.78 ± 0.1 eV	Ruscic 1994c, est unc
0.001	4109.5	CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g)	Δ_rH°(0 K) = 10.88 ± 0.10 eV	Potapov 1972, AE corr, note unc2

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.