Selected ATcT [1, 2] enthalpy of formation based on version 1.122d of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
1-Hydroxyethylium[CH3CHOH]+ (g, anti)C[CH+]O609.13594.70± 0.39kJ/mol45.0600 ±
0.0017		18682-96-7*1

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

The 20 contributors listed below account only for 84.7% of the provenance of ΔfH° of [CH3CHOH]+ (g, anti).
A total of 44 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
34.62977.1 CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g) ΔrH°(0 K) = 10.801 ± 0.005 eVRuscic 1994c
21.62980.1 CH3OH (g) + [CH3CHOH]+ (g) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.006 eVRuscic 1993, Ruscic 1994c
12.02958.2 CH3CH2OH (l) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(303.15 K) = -1367.06 ± 0.26 kJ/molChao 1965, mw conversion
2.12977.3 CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g) ΔrH°(0 K) = 10.81 ± 0.02 eVRuscic 1994c, Brehm 1971
2.02977.2 CH3CH2OH (g) → [CH3CHOH]+ (g) + H (g) ΔrH°(0 K) = 10.78 ± 0.02 (×1.022) eVRefaey 1968
1.83055.1 CH3CHO (g) + H2 (g) → CH3CH2OH (g) ΔrH°(355.15 K) = -16.752 ± 0.100 kcal/molDolliver 1938, note unc
1.72955.1 CH3CH2OH (g) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(305.65 K) = -1408.03 ± 0.40 (×1.756) kJ/molRossini 1932a, Rossini 1934a, note old units, mw conversion
1.22969.7 [CH3CHOH]+ (g, anti) → 2 C (g) + 5 H (g) + O (g) ΔrH°(0 K) = 511.38 ± 0.80 kcal/molMatus 2007, Matus 2006
1.22981.7 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.827 ± 0.025 eVMatus 2007, est unc
1.0118.2 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
0.82379.1 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
0.72978.7 CH3CH2OH (g) → [CH3CHOH]+ (g, anti) + H (g) ΔrH°(0 K) = 10.817 ± 0.035 eVMatus 2007, est unc
0.62972.7 CH3CHOH (g, gauche-anti) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.745 ± 0.035 eVMatus 2007, est unc
0.52948.13 CH3CH2OH (g) → 2 C (g) + O (g) + 6 H (g) ΔrH°(0 K) = 760.68 ± 0.30 kcal/molKarton 2011
0.43005.6 [(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.53 ± 1.0 kcal/molRuscic CBS-n
0.42981.6 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.043 eVRuscic CBS-n
0.33001.6 [CH3CHOH]+ (g, anti) → [(CH2CH2)OH]+ (g) ΔrH°(0 K) = 27.93 ± 1.2 kcal/molRuscic CBS-n
0.32981.3 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.838 ± 0.048 eVRuscic G3X
0.32969.6 [CH3CHOH]+ (g, anti) → 2 C (g) + 5 H (g) + O (g) ΔrH°(0 K) = 512.57 ± 1.60 kcal/molRuscic CBS-n
0.33005.3 [(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.44 ± 1.2 kcal/molRuscic G3X

Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH3CHOH]+ (g, anti)

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)C[CH+]O609.13594.70± 0.39kJ/mol45.0600 ±
0.0017		18682-96-7*0
50.9 EthanolCH3CH2OH (g)CCO-216.92-234.64± 0.21kJ/mol46.0684 ±
0.0017		64-17-5*0
50.2 EthanolCH3CH2OH (l)CCO-269.34-277.10± 0.21kJ/mol46.0684 ±
0.0017		64-17-5*500
18.4 EthoxyCH3CH2O (g, X 2A")CC[O]1.84-12.07± 0.52kJ/mol45.0605 ±
0.0017		2154-50-9*51
18.4 EthoxyCH3CH2O (g)CC[O]1.84-11.59± 0.52kJ/mol45.0605 ±
0.0017		2154-50-9*0
18.4 EthoxyCH3CH2O (g, A 2A')CC[O]6.09-8.35± 0.52kJ/mol45.0605 ±
0.0017		2154-50-9*52
18.1 Ethoxide[CH3CH2O]- (g)CC[O-]-163.35-178.29± 0.53kJ/mol45.0610 ±
0.0017		16331-64-9*0
17.9 AcetaldehydeCH3CHO (g)CC=O-154.96-165.44± 0.28kJ/mol44.0526 ±
0.0017		75-07-0*0
17.7 Acetaldehyde cation[CH3CHO]+ (g)CC=[O+]832.03822.05± 0.28kJ/mol44.0520 ±
0.0017		36505-03-0*0
17.6 1-HydroxyethylCH3CHOH (g, gauche-anti)C[CH]O-42.00-55.43± 0.65kJ/mol45.0605 ±
0.0017		2348-46-1*1

Most Influential reactions involving [CH3CHOH]+ (g, anti)

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
1.0002968.1 [CH3CHOH]+ (g) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 0 ± 0 cm-1Curtiss 1995, Ruscic G3B3, Ruscic G3, Ruscic CBS-n
0.1482976.6 [CH3CHOH]+ (g, anti) → [CH3CHOH]+ (g, syn) ΔrH°(0 K) = 156 ± 280 cm-1Ruscic CBS-n
0.1172976.3 [CH3CHOH]+ (g, anti) → [CH3CHOH]+ (g, syn) ΔrH°(0 K) = 177 ± 315 cm-1Ruscic G3X
0.0952976.2 [CH3CHOH]+ (g, anti) → [CH3CHOH]+ (g, syn) ΔrH°(0 K) = 182 ± 350 cm-1Ruscic G3
0.0952976.5 [CH3CHOH]+ (g, anti) → [CH3CHOH]+ (g, syn) ΔrH°(0 K) = 182 ± 350 cm-1Ruscic CBS-n
0.0412972.7 CH3CHOH (g, gauche-anti) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.745 ± 0.035 eVMatus 2007, est unc
0.0373005.6 [(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.53 ± 1.0 kcal/molRuscic CBS-n
0.0263005.2 [(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.45 ± 1.2 kcal/molRuscic G3
0.0263005.3 [(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.44 ± 1.2 kcal/molRuscic G3X
0.0223005.5 [(CH2CH2)OH]+ (g) + CH3CHO (g) → O(CH2CH2) (g) + [CH3CHOH]+ (g, anti) ΔrH°(0 K) = -0.83 ± 1.3 kcal/molRuscic CBS-n
0.0213001.6 [CH3CHOH]+ (g, anti) → [(CH2CH2)OH]+ (g) ΔrH°(0 K) = 27.93 ± 1.2 kcal/molRuscic CBS-n
0.0202981.7 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.827 ± 0.025 eVMatus 2007, est unc
0.0172974.6 CH3CHOH (g, gauche-syn) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.744 ± 0.075 eVRuscic CBS-n
0.0153001.3 [CH3CHOH]+ (g, anti) → [(CH2CH2)OH]+ (g) ΔrH°(0 K) = 28.17 ± 1.4 kcal/molRuscic G3X
0.0132969.7 [CH3CHOH]+ (g, anti) → 2 C (g) + 5 H (g) + O (g) ΔrH°(0 K) = 511.38 ± 0.80 kcal/molMatus 2007, Matus 2006
0.0133001.2 [CH3CHOH]+ (g, anti) → [(CH2CH2)OH]+ (g) ΔrH°(0 K) = 28.20 ± 1.5 kcal/molRuscic G3
0.0123001.5 [CH3CHOH]+ (g, anti) → [(CH2CH2)OH]+ (g) ΔrH°(0 K) = 27.92 ± 1.6 kcal/molRuscic CBS-n
0.0112974.3 CH3CHOH (g, gauche-syn) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.741 ± 0.093 eVRuscic G3X
0.0112974.1 CH3CHOH (g, gauche-syn) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.743 ± 0.095 eVRuscic G3B3
0.0102974.2 CH3CHOH (g, gauche-syn) → [CH3CHOH]+ (g, anti) ΔrH°(0 K) = 6.736 ± 0.099 eVRuscic G3
References (for your convenience, also available in RIS and BibTex format)
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. 1.122d of the Thermochemical Network, Argonne National Laboratory (2018); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
6   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
7   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]
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 [7]).
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.