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].

Propionaldehyde

Formula: CH3CH2CHO (g)

CAS RN: 123-38-6

ATcT ID: 123-38-6*0

SMILES: CCC=O

InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N

Hills Formula: C3H6O1

2D Image:

Aliases: CH3CH2CHO; Propionaldehyde; Propanal; 1-Propanal; Ethylcarboxaldehyde; Methylacetaldehyde; Propaldehyde; Propanaldehyde; Propional; Propionic aldehyde; Propylaldehyde; Propylic aldehyde; n-Propanal; n-Propionaldehyde; CH3CH2C(O)H; NSC 6493; UN 1275

Relative Molecular Mass: 58.0791 ± 0.0025

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-171.11	-186.52	± 0.20	kJ/mol

3D Image of CH3CH2CHO (g)

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Top contributors to the provenance of Δ_fH° of CH3CH2CHO (g)

The 20 contributors listed below account only for 77.5% of the provenance of Δ_fH° of CH3CH2CHO (g).
A total of 100 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
23.3	4997.1	CH3CH2CH2OH (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -2021.26 ± 0.25 kJ/mol	Mosselman 1975
23.3	4997.2	CH3CH2CH2OH (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -2021.17 ± 0.25 kJ/mol	Dekker 1970, mw conversion
5.3	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
3.8	4998.1	CH3CH2CH2OH (cr,l) → CH3CH2CH2OH (g)	Δ_rH°(298.15 K) = 47.50 ± 0.12 kJ/mol	Majer 1985
3.5	4998.3	CH3CH2CH2OH (cr,l) → CH3CH2CH2OH (g)	Δ_rH°(298.15 K) = 11.32 ± 0.03 kcal/mol	Wadso 1966a
2.5	4997.3	CH3CH2CH2OH (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -483.12 ± 0.18 kcal/mol	Snelson 1961
2.4	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
2.4	4998.2	CH3CH2CH2OH (cr,l) → CH3CH2CH2OH (g)	Δ_rH°(298.15 K) = 47.51 ± 0.15 kJ/mol	Polak 1971, est unc
2.3	4997.4	CH3CH2CH2OH (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -2020.41 ± 0.63 (×1.242) kJ/mol	Lewis 1967, Buckley 1967, Dekker 1970, mw conversion
1.8	2373.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
1.1	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.0	7511.4	CH3CH2CHO (g) + H2 (g) → CH3CH2CH2OH (g)	Δ_rG°(499 K) = -11.553 ± 0.021 kJ/mol	Connett 1972, 3rd Law
0.5	5004.5	CH3CH2CH2CH2OH (g) + CH3CH2OH (g) → 2 CH3CH2CH2OH (g)	Δ_rH°(0 K) = 0.10 ± 0.85 kcal/mol	Ruscic W1RO
0.5	5004.4	CH3CH2CH2CH2OH (g) + CH3CH2OH (g) → 2 CH3CH2CH2OH (g)	Δ_rH°(0 K) = 0.16 ± 0.90 kcal/mol	Ruscic CBS-n
0.5	5004.1	CH3CH2CH2CH2OH (g) + CH3CH2OH (g) → 2 CH3CH2CH2OH (g)	Δ_rH°(0 K) = 0.04 ± 0.90 kcal/mol	Ruscic G3X
0.5	5004.2	CH3CH2CH2CH2OH (g) + CH3CH2OH (g) → 2 CH3CH2CH2OH (g)	Δ_rH°(0 K) = 0.16 ± 0.90 kcal/mol	Ruscic G4
0.5	7510.6	CH3CH2CHO (g) + CH3CH3 (g) → CH3CHO (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.25 ± 2.00 kJ/mol	Klippenstein 2017
0.5	7509.6	CH3CH2CHO (g) → CH3C(O)CH3 (g)	Δ_rH°(0 K) = -29.60 ± 2.00 kJ/mol	Klippenstein 2017
0.4	4989.7	CH3CH(OH)CH3 (g) → CH3CH2CH2OH (g)	Δ_rH°(0 K) = 17.33 ± 2.00 kJ/mol	Klippenstein 2017
0.4	2228.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2CHO (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
99.4	1-Propanol	CH3CH2CH2OH (g)	-231.15	-254.99	± 0.20	kJ/mol	60.0950 ± 0.0025	71-23-8*0
91.8	1-Propanol	CH3CH2CH2OH (cr,l)	-290.28	-302.46	± 0.19	kJ/mol	60.0950 ± 0.0025	71-23-8*500
80.9	Propionaldehyde	CH3CH2CHO (cr,l)	-217.92	-216.46	± 0.24	kJ/mol	58.0791 ± 0.0025	123-38-6*500
43.7	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
42.6	Water	H2O (cr, l, eq.press.)	-286.278	-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
42.6	Water	H2O (l, eq.press.)		-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
42.6	Oxonium	[H3O]+ (aq)		-285.804	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
42.6	Water	H2O (l)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
42.6	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
42.6	Water	H2O (g)	-238.907	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0

Most Influential reactions involving CH3CH2CHO (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
0.998	7511.4	CH3CH2CHO (g) + H2 (g) → CH3CH2CH2OH (g)	Δ_rG°(499 K) = -11.553 ± 0.021 kJ/mol	Connett 1972, 3rd Law
0.855	7515.1	CH3CH2CHO (cr,l) → CH3CH2CHO (g)	Δ_rH°(298.15 K) = 29.96 ± 0.15 kJ/mol	Majer 1985
0.218	7527.6	CH3CH2CHO (g) + CH3CO (g) → CH3CH2CO (g, gauche) + CH3CHO (g)	Δ_rH°(0 K) = 2.88 ± 2.00 kJ/mol	Klippenstein 2017
0.213	7525.6	CH3CH2CHO (g) → CH3CH2CO (g, gauche) + H (g)	Δ_rH°(0 K) = 369.37 ± 2.00 kJ/mol	Klippenstein 2017
0.195	5175.6	HC(O)CH2OH (g, syn-syn) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -1.05 ± 2.00 kJ/mol	Klippenstein 2017
0.110	7515.4	CH3CH2CHO (cr,l) → CH3CH2CHO (g)	Δ_rH°(298.15 K) = 7.09 ± 0.1 kcal/mol	Buckley 1967
0.094	7526.5	CH3CH2CHO (g) + CH3CO (g) → CH3CH2CO (g, eclips) + CH3CHO (g)	Δ_rH°(0 K) = 0.26 ± 0.85 kcal/mol	Ruscic W1RO
0.084	7526.2	CH3CH2CHO (g) + CH3CO (g) → CH3CH2CO (g, eclips) + CH3CHO (g)	Δ_rH°(0 K) = -0.11 ± 0.90 kcal/mol	Ruscic G4
0.084	7526.1	CH3CH2CHO (g) + CH3CO (g) → CH3CH2CO (g, eclips) + CH3CHO (g)	Δ_rH°(0 K) = 0.28 ± 0.90 kcal/mol	Ruscic G3X
0.084	7526.4	CH3CH2CHO (g) + CH3CO (g) → CH3CH2CO (g, eclips) + CH3CHO (g)	Δ_rH°(0 K) = 0.18 ± 0.90 kcal/mol	Ruscic CBS-n
0.068	7526.3	CH3CH2CHO (g) + CH3CO (g) → CH3CH2CO (g, eclips) + CH3CHO (g)	Δ_rH°(0 K) = 0.21 ± 1.00 kcal/mol	Ruscic CBS-n
0.061	5175.5	HC(O)CH2OH (g, syn-syn) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.23 ± 0.85 kcal/mol	Ruscic W1RO
0.057	8426.5	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.34 ± 0.85 kcal/mol	Ruscic W1RO
0.055	5175.1	HC(O)CH2OH (g, syn-syn) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.54 ± 0.90 kcal/mol	Ruscic G3X
0.055	5175.4	HC(O)CH2OH (g, syn-syn) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.04 ± 0.90 kcal/mol	Ruscic CBS-n
0.055	5175.2	HC(O)CH2OH (g, syn-syn) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.54 ± 0.90 kcal/mol	Ruscic G4
0.052	7641.5	CH3CH2C(O)CH3 (g) + CH3CHO (g) → CH3C(O)CH3 (g) + CH3CH2CHO (g)	Δ_rH°(0 K) = 0.04 ± 0.85 kcal/mol	Ruscic W1RO
0.052	7642.5	CH3CH2C(O)CH3 (g) + CH2O (g) → CH3CH2CHO (g) + CH3CHO (g)	Δ_rH°(0 K) = -0.92 ± 0.85 kcal/mol	Ruscic W1RO
0.051	8426.4	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.23 ± 0.90 kcal/mol	Ruscic CBS-n
0.051	8426.2	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.30 ± 0.90 kcal/mol	Ruscic G4

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.