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

Formula: CH3CHO (cr,l)

CAS RN: 75-07-0

ATcT ID: 75-07-0*500

SMILES: CC=O

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

InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N

Hills Formula: C2H4O1

2D Image:

Aliases: CH3CHO; Acetaldehyde; Ethanal; Acetic aldehyde; Ethyl aldehyde; Ethaldehyde; NSC 7594; CH3C(O)H

Relative Molecular Mass: 44.0526 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-186.91	-191.62	± 0.28	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3CHO (cr,l)

The 20 contributors listed below account only for 57.4% of the provenance of Δ_fH° of CH3CHO (cr,l).
A total of 273 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
17.1	4207.4	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(294.15 K) = 6.307 ± 0.063 kcal/mol	Coleman 1949, note unc
8.6	4200.1	CH3CHO (g) + H2 (g) → CH3CH2OH (g)	Δ_rH°(355.15 K) = -16.752 ± 0.100 kcal/mol	Dolliver 1938, note unc
7.4	4207.2	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(298.15 K) = 26.11 ± 0.40 kJ/mol	NBS Tables 1989
4.4	4207.1	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(298.15 K) = 26.12 ± 0.52 kJ/mol	Majer 1985, Coleman 1949
3.2	4207.6	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(287.84 K) = 26.50 ± 0.61 kJ/mol	Coles 1950, Alexander 1941, Prausnitz 1960, ThermoData 2004
2.1	4207.5	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(296.51 K) = 26.48 ± 0.74 kJ/mol	Coles 1950, Alexander 1941, Prausnitz 1960, ThermoData 2004
1.9	4207.8	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(282.99 K) = 27.00 ± 0.79 kJ/mol	Gilmour 1922, Alexander 1941, Prausnitz 1960, ThermoData 2004
1.5	4192.3	CH3CHO (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 642.58 ± 0.30 kcal/mol	Karton 2011
1.4	4192.4	CH3CHO (g) → 2 C (g) + O (g) + 4 H (g)	Δ_rH°(0 K) = 642.55 ± 0.31 kcal/mol	Feller 2016a
1.1	4441.11	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.56 ± 0.25 kcal/mol	Karton 2011
1.0	4207.10	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(283.16 K) = 26.80 ± 1.05 kJ/mol	Smith 1951, Alexander 1941, Prausnitz 1960
1.0	4207.7	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(278.05 K) = 27.40 ± 1.05 kJ/mol	Gilmour 1922, Alexander 1941, Prausnitz 1960, ThermoData 2004
1.0	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
0.8	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
0.7	4441.12	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.37 ± 0.30 kcal/mol	Wilke 2008, est unc
0.7	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
0.7	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
0.6	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
0.6	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
0.6	4199.1	2 CH4 (g) + H2O (g) → CH3CHO (g) + 3 H2 (g)	Δ_rH°(0 K) = 217.13 ± 2.0 kJ/mol	Klippenstein 2017

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CHO (cr,l)

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
77.8	Acetaldehyde	CH3CHO (g)	-154.88	-165.41	± 0.22	kJ/mol	44.0526 ± 0.0017	75-07-0*0
76.4	Acetaldehyde cation	[CH3CHO]+ (g)	832.11	822.13	± 0.22	kJ/mol	44.0520 ± 0.0017	36505-03-0*0
48.2	Acetyl	CH3CO (g)	-3.61	-10.18	± 0.29	kJ/mol	43.0446 ± 0.0016	3170-69-2*0
23.6	Ethanol	CH3CH2OH (g)	-217.20	-234.92	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*0
23.6	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
23.2	Ethanol	CH3CH2OH (cr,l)	-269.63	-277.39	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*500
21.2	Acetone	CH3C(O)CH3 (g)	-199.94	-216.88	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*0
21.2	Acetone	CH3C(O)CH3 (cr,l)	-244.54	-247.66	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*500
20.4	2-Propanol	CH3CH(OH)CH3 (g)	-248.62	-272.71	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*0
19.9	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 (cr,l)

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
0.437	4207.4	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(294.15 K) = 6.307 ± 0.063 kcal/mol	Coleman 1949, note unc
0.190	4207.2	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(298.15 K) = 26.11 ± 0.40 kJ/mol	NBS Tables 1989
0.112	4207.1	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(298.15 K) = 26.12 ± 0.52 kJ/mol	Majer 1985, Coleman 1949
0.081	4207.6	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(287.84 K) = 26.50 ± 0.61 kJ/mol	Coles 1950, Alexander 1941, Prausnitz 1960, ThermoData 2004
0.055	4207.5	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(296.51 K) = 26.48 ± 0.74 kJ/mol	Coles 1950, Alexander 1941, Prausnitz 1960, ThermoData 2004
0.048	4207.8	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(282.99 K) = 27.00 ± 0.79 kJ/mol	Gilmour 1922, Alexander 1941, Prausnitz 1960, ThermoData 2004
0.027	4207.7	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(278.05 K) = 27.40 ± 1.05 kJ/mol	Gilmour 1922, Alexander 1941, Prausnitz 1960, ThermoData 2004
0.027	4207.10	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(283.16 K) = 26.80 ± 1.05 kJ/mol	Smith 1951, Alexander 1941, Prausnitz 1960
0.013	4207.11	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(297.55 K) = 24.98 ± 1.52 kJ/mol	Oscarson 1987, Alexander 1941, Prausnitz 1960
0.004	4208.1	CH3CHO (cr,l) + H2 (g) → CH3CH2OH (cr,l)	Δ_rH°(298.15 K) = -19.44 ± 0.68 (×1.576) kcal/mol	Wiberg 1991
0.003	4207.9	CH3CHO (cr,l) → CH3CHO (g)	Δ_rH°(236.38 K) = 26.18 ± 1.36 (×2.181) kJ/mol	Emeleus 1929, Alexander 1941, Prausnitz 1960

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.