Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[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:

C[CH+]O
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
608.87594.45± 0.38kJ/mol

3D Image of [CH3CHOH]+ (g)

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

The 20 contributors listed below account only for 74.7% of the provenance of ΔfH° of [CH3CHOH]+ (g).
A total of 124 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
33.34109.1 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.801 ± 0.005 eVRuscic 1994c
20.84112.1 CH3OH (g) [CH3CHOH]+ (g) → CH3CH2OH (g) [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.006 eVRuscic 1993, Ruscic 1994c
4.14086.1 CH3CH2OH (g) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(305.65 K) = -1408.03 ± 0.40 kJ/molRossini 1932a, Rossini 1934a, note old units, mw conversion
2.04109.3 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.81 ± 0.02 eVRuscic 1994c, Brehm 1971
2.04089.2 CH3CH2OH (cr,l) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(303.15 K) = -1367.06 ± 0.26 (×2.181) kJ/molChao 1965, mw conversion
1.94109.2 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.78 ± 0.02 (×1.044) eVRefaey 1968
1.84200.1 CH3CHO (g) H2 (g) → CH3CH2OH (g) ΔrH°(355.15 K) = -16.752 ± 0.100 kcal/molDolliver 1938, note unc
1.24113.9 CH3OH (g) [CH3CHOH]+ (g, anti) → CH3CH2OH (g) [CH2OH]+ (g) ΔrH°(0 K) = 0.827 ± 0.025 eVMatus 2007, est unc
1.14101.9 [CH3CHOH]+ (g, anti) → 2 C (g) + 5 H (g) O (g) ΔrH°(0 K) = 511.38 ± 0.80 kcal/molMatus 2007, Matus 2006
0.73004.1 CH3OH (g) → [CH2OH]+ (g) H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
0.64110.9 CH3CH2OH (g) → [CH3CHOH]+ (g, anti) H (g) ΔrH°(0 K) = 10.817 ± 0.035 eVMatus 2007, est unc
0.64104.9 CH3CHOH (g, gauche-anti) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.745 ± 0.035 eVMatus 2007, est unc
0.54138.8 [(CH2CH2)OH]+ (g) CH3CHO (g) → O(CH2CH2) (g) [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.66 ± 0.8 kcal/molRuscic W1RO
0.54110.8 CH3CH2OH (g) → [CH3CHOH]+ (g, anti) H (g) ΔrH°(0 K) = 10.806 ± 0.040 eVRuscic W1RO
0.5125.2 1/2 O2 (g) H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.54104.8 CH3CHOH (g, gauche-anti) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.753 ± 0.040 eVRuscic W1RO
0.44113.8 CH3OH (g) [CH3CHOH]+ (g, anti) → CH3CH2OH (g) [CH2OH]+ (g) ΔrH°(0 K) = 0.854 ± 0.040 eVRuscic W1RO
0.44078.13 CH3CH2OH (g) → 2 C (g) O (g) + 6 H (g) ΔrH°(0 K) = 760.68 ± 0.30 kcal/molKarton 2011
0.44113.7 CH3OH (g) [CH3CHOH]+ (g, anti) → CH3CH2OH (g) [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.043 eVRuscic CBS-n
0.44106.8 CH3CHOH (g, gauche-syn) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.739 ± 0.040 eVRuscic W1RO

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
100.0 1-Hydroxyethylium[CH3CHOH]+ (g, anti)C[CH+]O608.87594.45± 0.38kJ/mol45.0600 ±
0.0017
18682-96-7*1
48.1 EthanolCH3CH2OH (g)CCO-217.20-234.91± 0.20kJ/mol46.0684 ±
0.0017
64-17-5*0
47.3 EthanolCH3CH2OH (cr,l)CCO-269.62-277.38± 0.20kJ/mol46.0684 ±
0.0017
64-17-5*500
21.3 1-HydroxyethylCH3CHOH (g, gauche-anti)C[CH]O-42.72-56.15± 0.46kJ/mol45.0605 ±
0.0017
2348-46-1*1
21.3 1-HydroxyethylCH3CHOH (g)C[CH]O-42.72-56.15± 0.46kJ/mol45.0605 ±
0.0017
2348-46-1*0
18.4 1-Hydroxyethylium[CH3CHOH]+ (g, syn)C[CH+]O610.9596.5± 1.1kJ/mol45.0600 ±
0.0017
18682-96-7*2
18.3 EthoxyCH3CH2O (g, X 2A")CC[O]1.35-12.55± 0.42kJ/mol45.0605 ±
0.0017
2154-50-9*51
18.3 EthoxyCH3CH2O (g)CC[O]1.35-12.07± 0.42kJ/mol45.0605 ±
0.0017
2154-50-9*0
18.1 2-HydroxyethylCH2CH2OH (g, gauche-syn)[CH2]CO-12.90-26.16± 0.48kJ/mol45.0605 ±
0.0017
4422-54-2*1
18.1 2-HydroxyethylCH2CH2OH (g)[CH2]CO-12.90-26.16± 0.48kJ/mol45.0605 ±
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
1.0004100.1 [CH3CHOH]+ (g) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 0 ± 0 cm-1Curtiss 1995, Ruscic G3B3, Ruscic G3, Ruscic CBS-n
0.4554109.1 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.801 ± 0.005 eVRuscic 1994c
0.3304112.1 CH3OH (g) [CH3CHOH]+ (g) → CH3CH2OH (g) [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.006 eVRuscic 1993, Ruscic 1994c
0.0284109.3 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.81 ± 0.02 eVRuscic 1994c, Brehm 1971
0.0264109.2 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.78 ± 0.02 (×1.044) eVRefaey 1968
0.0024103.1 CH3CHOH (g) → [CH3CHOH]+ (g) ΔrH°(0 K) = 6.78 ± 0.1 eVRuscic 1994c, est unc
0.0014109.5 CH3CH2OH (g) → [CH3CHOH]+ (g) H (g) ΔrH°(0 K) = 10.88 ± 0.10 eVPotapov 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 21st 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument,
Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide
J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.