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].

Butyraldehyde

Formula: CH3CH2CH2CHO (cr,l)

CAS RN: 123-72-8

ATcT ID: 123-72-8*500

SMILES: CCCC=O

InChI: InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

InChIKey: ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

Hills Formula: C4H8O1

2D Image:

Aliases: CH3CH2CH2CHO; Butyraldehyde; Butanal; n-Butanal; 1-Butanal; Butal; Butaldehyde; Butanaldehyde; Butyl aldehyde; Butyral; Butyric aldehyde; Butyrylaldehyde; UN 1129; NSC 62779; n-Butyl aldehyde; n-Butyraldehyde; n-Butyric aldehyde

Relative Molecular Mass: 72.1057 ± 0.0033

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-235.81	-239.34	± 0.84	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3CH2CH2CHO (cr,l)

The 8 contributors listed below account for 90.1% of the provenance of Δ_fH° of CH3CH2CH2CHO (cr,l).

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
33.3	8427.1	CH3CH2CH2CHO (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -592.03 ± 0.34 kcal/mol	Nicholson 1960
33.3	8427.2	CH3CH2CH2CHO (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -592.40 ± 0.34 kcal/mol	Tjebbes 1960, note unc
4.8	8426.5	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.34 ± 0.85 kcal/mol	Ruscic W1RO
4.3	8426.1	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.25 ± 0.90 kcal/mol	Ruscic G3X
4.3	8426.2	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.30 ± 0.90 kcal/mol	Ruscic G4
4.3	8426.4	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.23 ± 0.90 kcal/mol	Ruscic CBS-n
3.5	8426.3	CH3CH2CH2CHO (g) + CH3CH2CH3 (g) → CH3CH2CHO (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.23 ± 1.00 kcal/mol	Ruscic CBS-n
2.0	8425.5	CH3CH2CH2CHO (g) → CH3CH2C(O)CH3 (g)	Δ_rH°(0 K) = -7.65 ± 1.2 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2CH2CHO (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
96.3	Butyraldehyde	CH3CH2CH2CHO (g)	-185.28	-205.65	± 0.85	kJ/mol	72.1057 ± 0.0033	123-72-8*0
11.5	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
11.5	2-Butanone	CH3CH2C(O)CH3 (g)	-216.85	-238.30	± 0.79	kJ/mol	72.1057 ± 0.0033	78-93-3*0
11.2	2-Butanone	CH3CH2C(O)CH3 (cr,l)	-267.73	-273.22	± 0.79	kJ/mol	72.1057 ± 0.0033	78-93-3*500
10.6	Water	H2O (cr, l, eq.press.)	-286.278	-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
10.6	Water	H2O (l, eq.press.)		-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
10.6	Oxonium	[H3O]+ (aq)		-285.804	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
10.6	Water	H2O (l)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
10.6	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
10.6	Water	H2O (g)	-238.907	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0

Most Influential reactions involving CH3CH2CH2CHO (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
0.415	8428.5	CH3CH2CH2CHO (cr,l) → CH3CH2CH2CHO (g)	Δ_rH°(298.15 K) = 33.95 ± 0.35 kJ/mol	ThermoData 2004
0.338	8427.2	CH3CH2CH2CHO (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -592.40 ± 0.34 kcal/mol	Tjebbes 1960, note unc
0.338	8427.1	CH3CH2CH2CHO (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -592.03 ± 0.34 kcal/mol	Nicholson 1960
0.291	8428.1	CH3CH2CH2CHO (cr,l) → CH3CH2CH2CHO (g)	Δ_rH°(298.15 K) = 8.05 ± 0.10 kcal/mol	Buck1ey 1967
0.203	8428.4	CH3CH2CH2CHO (cr,l) → CH3CH2CH2CHO (g)	Δ_rH°(298.15 K) = 33.2 ± 0.5 kJ/mol	Chickos 1995, est unc
0.072	8428.2	CH3CH2CH2CHO (cr,l) → CH3CH2CH2CHO (g)	Δ_rH°(298.15 K) = 8.03 ± 0.20 kcal/mol	Brazhnikov 1976, est unc

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.