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].

Acetaldehyde cation

Formula: [CH3CHO]+ (g)

CAS RN: 36505-03-0

ATcT ID: 36505-03-0*0

SMILES: CC=[O+]

InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3/q+1

InChIKey: JLWKCMGMZALINE-UHFFFAOYSA-N

Hills Formula: C2H4O1+

2D Image:

Aliases: [CH3CHO]+; Acetaldehyde cation; Acetaldehyde ion (1+); Ethanal cation; Ethanal ion (1+); Acetic aldehyde cation; Acetic aldehyde ion (1+); Ethyl aldehyde cation; Ethyl aldehyde ion (1+); CH3CHO+

Relative Molecular Mass: 44.0520 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
832.11	822.13	± 0.22	kJ/mol

3D Image of [CH3CHO]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CHO]+ (g)

The 20 contributors listed below account only for 38.8% of the provenance of Δ_fH° of [CH3CHO]+ (g).
A total of 411 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
13.8	4200.1	CH3CHO (g) + H2 (g) → CH3CH2OH (g)	Δ_rH°(355.15 K) = -16.752 ± 0.100 kcal/mol	Dolliver 1938, note unc
2.5	4192.3	CH3CHO (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 642.58 ± 0.30 kcal/mol	Karton 2011
2.3	4192.4	CH3CHO (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 642.55 ± 0.31 kcal/mol	Feller 2016a
1.8	4441.11	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.56 ± 0.25 kcal/mol	Karton 2011
1.7	4193.1	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 82505 ± 5 cm-1	Walsh 1946
1.7	4193.2	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 82508 ± 5 cm-1	Knowles 1974
1.6	4351.4	CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g)	Δ_rG°(298.15 K) = 0.199 ± 0.250 kJ/mol	Kovacs 2005, Atkinson 1999, 3rd Law
1.3	7611.1	CH3C(O)C(O)CH3 (cr,l) → CH3C(O)C(O)CH3 (g)	Δ_rH°(298.15 K) = 9.25 ± 0.25 kcal/mol	Nicholson 1954
1.2	4441.12	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.37 ± 0.30 kcal/mol	Wilke 2008, est unc
1.1	4995.2	CH3CH(OH)CH3 (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -479.39 ± 0.10 kcal/mol	Snelson 1961
1.1	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
1.1	4445.2	O(CH2CH2) (g) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -312.15 ± 0.14 kcal/mol	Pell 1965, as quoted by Cox 1970
0.9	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
0.9	4199.1	2 CH4 (g) + H2O (g) → CH3CHO (g) + 3 H2 (g)	Δ_rH°(0 K) = 217.13 ± 2.0 kJ/mol	Klippenstein 2017
0.9	2375.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.9	7433.8	CH3C(O)CH3 (g) + CH2O (g) → 2 CH3CHO (g)	Δ_rH°(0 K) = -0.96 ± 0.85 kcal/mol	Ruscic W1RO
0.8	7510.6	CH3CH2CHO (g) + CH3CH3 (g) → CH3CHO (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.25 ± 2.00 kJ/mol	Klippenstein 2017
0.8	7433.3	CH3C(O)CH3 (g) + CH2O (g) → 2 CH3CHO (g)	Δ_rH°(0 K) = -0.81 ± 0.9 kcal/mol	Ruscic G3X
0.8	7433.4	CH3C(O)CH3 (g) + CH2O (g) → 2 CH3CHO (g)	Δ_rH°(0 K) = -0.77 ± 0.90 kcal/mol	Ruscic G4
0.8	7433.7	CH3C(O)CH3 (g) + CH2O (g) → 2 CH3CHO (g)	Δ_rH°(0 K) = -0.86 ± 0.90 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CHO]+ (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
98.1	Acetaldehyde	CH3CHO (g)	-154.88	-165.41	± 0.22	kJ/mol	44.0526 ± 0.0017	75-07-0*0
76.4	Acetaldehyde	CH3CHO (cr,l)	-186.91	-191.62	± 0.28	kJ/mol	44.0526 ± 0.0017	75-07-0*500
60.8	Acetyl	CH3CO (g)	-3.61	-10.18	± 0.29	kJ/mol	43.0446 ± 0.0016	3170-69-2*0
29.8	2,3-Butanedione	CH3C(O)C(O)CH3 (g)	-310.68	-327.24	± 0.62	kJ/mol	86.0892 ± 0.0033	431-03-8*0
29.7	Ethanol	CH3CH2OH (g)	-217.20	-234.92	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*0
29.2	Ethanol	CH3CH2OH (cr,l)	-269.63	-277.39	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*500
26.7	Acetone	CH3C(O)CH3 (g)	-199.94	-216.88	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*0
26.7	Acetone	CH3C(O)CH3 (cr,l)	-244.54	-247.66	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*500
25.8	2-Propanol	CH3CH(OH)CH3 (g)	-248.62	-272.71	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*0
25.2	2-Propanol	CH3CH(OH)CH3 (cr,l)	-305.34	-318.15	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*500

Most Influential reactions involving [CH3CHO]+ (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
0.492	4193.1	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 82505 ± 5 cm-1	Walsh 1946
0.492	4193.2	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 82508 ± 5 cm-1	Knowles 1974
0.057	4226.8	[CH2CHOH]+ (g, anti) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 13.46 ± 1.2 kcal/mol	Ruscic W1RO
0.057	4226.7	[CH2CHOH]+ (g, anti) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 12.89 ± 1.2 kcal/mol	Ruscic CBS-n
0.049	4226.4	[CH2CHOH]+ (g, anti) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 12.52 ± 1.3 kcal/mol	Ruscic G4
0.042	4226.3	[CH2CHOH]+ (g, anti) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 12.45 ± 1.4 kcal/mol	Ruscic G3X
0.032	4226.6	[CH2CHOH]+ (g, anti) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 12.70 ± 1.6 kcal/mol	Ruscic CBS-n
0.025	4227.8	[CH2CHOH]+ (g, syn) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 11.64 ± 1.2 kcal/mol	Ruscic W1RO
0.025	4227.7	[CH2CHOH]+ (g, syn) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 11.07 ± 1.2 kcal/mol	Ruscic CBS-n
0.022	4226.10	[CH2CHOH]+ (g, anti) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 51.1 ± 8 kJ/mol	Hudson 2002, est unc
0.021	4227.4	[CH2CHOH]+ (g, syn) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 10.65 ± 1.3 kcal/mol	Ruscic G4
0.018	4227.3	[CH2CHOH]+ (g, syn) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 10.55 ± 1.4 kcal/mol	Ruscic G3X
0.014	4227.6	[CH2CHOH]+ (g, syn) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 10.80 ± 1.6 kcal/mol	Ruscic CBS-n
0.009	4227.9	[CH2CHOH]+ (g, syn) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 43.7 ± 8 kJ/mol	Hudson 2002, est unc
0.007	4193.7	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 10.227 ± 0.005 eV	Hernandez 1977
0.001	4194.5	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 10.22 ± 0.01 eV	Potapov 1968, Potapov 1972
0.001	4194.4	CH3CHO (g) → [CH3CHO]+ (g)	Δ_rH°(0 K) = 10.22 ± 0.01 eV	Krassig 1974
0.001	4197.9	[CH3CHO]+ (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 405.34 ± 1 (×1.384) kcal/mol	Matus 2006
0.001	4197.8	[CH3CHO]+ (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 406.74 ± 1.50 kcal/mol	Ruscic W1RO
0.001	4197.7	[CH3CHO]+ (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 406.99 ± 1.60 kcal/mol	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.