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].

Acetone

Formula: CH3C(O)CH3 (cr,l)

CAS RN: 67-64-1

ATcT ID: 67-64-1*500

SMILES: CC(=O)C

InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3

InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N

Hills Formula: C3H6O1

2D Image:

Aliases: CH3C(O)CH3; Acetone; 2-Propanone; Dimethyl ketone; beta-Ketopropane; Dimethylformaldehyde; Propanone; Propan-2-one; Methyl ketone; Pyroacetic ether; UN 1090; (CH3)2CO; CH3COCH3

Relative Molecular Mass: 58.0791 ± 0.0025

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-244.54	-247.66	± 0.26	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3C(O)CH3 (cr,l)

The 20 contributors listed below account only for 54.5% of the provenance of Δ_fH° of CH3C(O)CH3 (cr,l).
A total of 318 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
25.3	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
4.4	4995.1	CH3CH(OH)CH3 (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -479.25 ± 0.24 kcal/mol	Parks 1950a, mw conversion
3.1	7429.1	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.532 ± 0.006 eV	Bodi 2015
2.1	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
2.0	4995.3	CH3CH(OH)CH3 (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(303.15 K) = -2006.33 ± 0.22 (×6.727) kJ/mol	Chao 1965, mw conversion
1.9	7431.2	CH3C(O)CH3 (g) + H2 (g) → CH3CH(OH)CH3 (g)	Δ_rG°(434 K) = -5.514 ± 0.083 kJ/mol	Buckley 1965, 3rd Law
1.9	5094.2	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.008 eV	Shuman 2010
1.7	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
1.6	7427.1	CH3C(O)CH3 (g) + 4 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -435.42 ± 0.44 kcal/mol	Miles 1941, note unc, note old units
1.2	7426.1	3 CH4 (g) + H2O (g) → CH3C(O)CH3 (g) + 4 H2 (g)	Δ_rH°(0 K) = 238.44 ± 2.00 kJ/mol	Klippenstein 2017
1.2	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	7509.6	CH3CH2CHO (g) → CH3C(O)CH3 (g)	Δ_rH°(0 K) = -29.60 ± 2.00 kJ/mol	Klippenstein 2017
1.0	4989.7	CH3CH(OH)CH3 (g) → CH3CH2CH2OH (g)	Δ_rH°(0 K) = 17.33 ± 2.00 kJ/mol	Klippenstein 2017
0.9	4993.5	CH3CH(OH)CH3 (g) + CH3CH2CH3 (g) → CH3CH2OH (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = 7.85 ± 2.00 kJ/mol	Klippenstein 2017
0.9	4994.2	CH3CH(OH)CH3 (g) → CH3CH2OCH3 (g)	Δ_rH°(0 K) = 53.62 ± 2.00 kJ/mol	Klippenstein 2017
0.7	7496.1	3 CH4 (g) + H2O (g) → CH3CH(O)CH3 (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 413.23 ± 2.00 kJ/mol	Klippenstein 2017
0.7	7434.9	CH3C(O)CH3 (g) + CH2CH2 (g) → CH3CHO (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 4.84 ± 0.50 kcal/mol	Porterfield 2015, est unc
0.6	7615.5	CH3C(O)C(O)CH3 (g) + CH3CH3 (g) → 2 CH3C(O)CH3 (g)	Δ_rH°(0 K) = -5.18 ± 0.9 kcal/mol	Ruscic W1RO
0.5	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
0.5	7643.1	CH3CH2C(O)CH3 (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -584.15 ± 0.27 kcal/mol	Sinke 1965

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3C(O)CH3 (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
99.8	Acetone	CH3C(O)CH3 (g)	-199.94	-216.88	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*0
95.2	2-Propanol	CH3CH(OH)CH3 (g)	-248.62	-272.71	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*0
92.5	2-Propanol	CH3CH(OH)CH3 (cr,l)	-305.34	-318.15	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*500
35.2	Acetylium	[CH3CO]+ (g)	666.68	659.39	± 0.42	kJ/mol	43.0441 ± 0.0016	15762-07-9*0
29.6	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
28.5	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
28.4	1-Methylethoxy	CH3CH(O)CH3 (g)	-25.07	-43.83	± 0.74	kJ/mol	59.0871 ± 0.0025	3958-66-5*0
27.2	Acetaldehyde	CH3CHO (g)	-154.88	-165.41	± 0.22	kJ/mol	44.0526 ± 0.0017	75-07-0*0
27.0	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
27.0	Water	H2O (l)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590

Most Influential reactions involving CH3C(O)CH3 (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
0.375	7441.8	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rG°(313.81 K) = 1.552 ± 0.020 kJ/mol	Taylor 1900, 3rd Law
0.375	7441.12	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rG°(297.65 K) = 3.032 ± 0.020 kJ/mol	Boublik 1972, 3rd Law, est unc
0.240	7441.6	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rG°(298.60 K) = 2.973 ± 0.025 kJ/mol	Taylor 1900, 3rd Law
0.003	7441.10	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rG°(226.61 K) = 10.362 ± 0.041 (×5.076) kJ/mol	Drucker 1915, 3rd Law
0.003	7432.1	CH3C(O)CH3 (cr,l) + H2 (g) → CH3CH(OH)CH3 (cr,l)	Δ_rH°(298.15 K) = -16.43 ± 0.24 (×1.756) kcal/mol	Wiberg 1991
0.000	7440.1	CH3C(O)CH3 (cr,l) + 4 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(293 K) = -429.9 ± 2.1 kcal/mol	Emery 1911, est unc
0.000	7441.2	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(298.15 K) = 31.27 ± 0.16 (×3.084) kJ/mol	Majer 1985
0.000	7441.4	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(298.15 K) = 31.3 ± 0.5 (×1.044) kJ/mol	Ambrose 1975, est unc
0.000	7441.11	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(297.65 K) = 31.34 ± 0.38 (×1.414) kJ/mol	Boublik 1972, 2nd Law, est unc
0.000	7442.6	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(329.65 K) = 7.096 ± 0.072 (×1.795) kcal/mol	Collins 1949
0.000	7442.1	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(300.42 K) = 7.458 ± 0.008 (×16.35) kcal/mol	Pennington 1957, note unc
0.000	7442.3	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(329.28 K) = 7.107 ± 0.018 (×7.661) kcal/mol	Pennington 1957, note unc
0.000	7441.3	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(298.15 K) = 30.84 ± 0.60 kJ/mol	Della Gatta 1981
0.000	7442.2	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(317.90 K) = 7.256 ± 0.013 (×11.07) kcal/mol	Pennington 1957, note unc
0.000	7442.4	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(337.94 K) = 7.011 ± 0.023 (×6.442) kcal/mol	Pennington 1957, note unc
0.000	7442.5	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(345.03 K) = 6.921 ± 0.028 (×5.301) kcal/mol	Pennington 1957, note unc
0.000	7441.7	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(313.81 K) = 30.73 ± 0.41 (×1.874) kJ/mol	Taylor 1900, 2nd Law
0.000	7440.2	CH3C(O)CH3 (cr,l) + 4 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -427 ± 4 kcal/mol	Delepine 1900, Miles 1941, Kharasch 1929, est unc
0.000	7441.13	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(293.15 K) = 31.89 ± 0.13 (×6.583) kJ/mol	Belousov 1964, ThermoData 2004
0.000	7441.9	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rH°(226.61 K) = 34.85 ± 1.07 kJ/mol	Drucker 1915, 2nd Law

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.