Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Acetone

Formula: CH3C(O)CH3 (g)

CAS RN: 67-64-1

ATcT ID: 67-64-1*0

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
-200.00	-216.94	± 0.26	kJ/mol

3D Image of CH3C(O)CH3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3C(O)CH3 (g)

The 20 contributors listed below account only for 55.2% of the provenance of Δ_fH° of CH3C(O)CH3 (g).
A total of 302 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
25.8	4669.2	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	4669.1	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	6941.1	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.532 ± 0.006 eV	Bodi 2015
2.2	121.2	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
1.9	6943.2	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	4751.2	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.008 eV	Shuman 2010
1.8	4669.3	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 (×7.025) kJ/mol	Chao 1965, mw conversion
1.8	2279.1	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	6939.1	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
1.3	7112.1	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	6938.1	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	7021.6	CH3CH2CHO (g) → CH3C(O)CH3 (g)	Δ_rH°(0 K) = -29.60 ± 2.00 kJ/mol	Klippenstein 2017
1.0	4663.7	CH3CH(OH)CH3 (g) → CH3CH2CH2OH (g)	Δ_rH°(0 K) = 17.33 ± 2.00 kJ/mol	Klippenstein 2017
0.9	4667.5	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	4668.2	CH3CH(OH)CH3 (g) → CH3CH2OCH3 (g)	Δ_rH°(0 K) = 53.62 ± 2.00 kJ/mol	Klippenstein 2017
0.7	7008.1	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	6946.9	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	7116.5	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	7144.1	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
0.5	2134.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3C(O)CH3 (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
99.8	Acetone	CH3C(O)CH3 (cr,l)	-244.60	-247.72	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*500
95.3	2-Propanol	CH3CH(OH)CH3 (g)	-248.67	-272.77	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*0
92.7	2-Propanol	CH3CH(OH)CH3 (cr,l)	-305.40	-318.20	± 0.27	kJ/mol	60.0950 ± 0.0025	67-63-0*500
35.6	Acetylium	[CH3CO]+ (g)	666.64	659.36	± 0.42	kJ/mol	43.0441 ± 0.0016	15762-07-9*0
30.0	2,3-Butanedione	CH3C(O)C(O)CH3 (g)	-310.59	-327.15	± 0.63	kJ/mol	86.0892 ± 0.0033	431-03-8*0
28.5	1-Methylethoxy	CH3CH(O)CH3 (g)	-25.13	-43.89	± 0.74	kJ/mol	59.0871 ± 0.0025	3958-66-5*0
28.5	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.995	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
27.9	Acetaldehyde	CH3CHO (g)	-155.00	-165.53	± 0.23	kJ/mol	44.0526 ± 0.0017	75-07-0*0
27.4	Acetaldehyde cation	[CH3CHO]+ (g)	831.98	822.01	± 0.23	kJ/mol	44.0520 ± 0.0017	36505-03-0*0
27.3	Water	H2O (cr,l)	-286.272	-285.800	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500

Most Influential reactions involving CH3C(O)CH3 (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
0.904	6943.2	CH3C(O)CH3 (g) + H2 (g) → CH3CH(OH)CH3 (g)	Δ_rG°(434 K) = -5.514 ± 0.083 kJ/mol	Buckley 1965, 3rd Law
0.481	6941.1	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.532 ± 0.006 eV	Bodi 2015
0.375	6953.8	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	6953.12	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	6953.6	CH3C(O)CH3 (cr,l) → CH3C(O)CH3 (g)	Δ_rG°(298.60 K) = 2.973 ± 0.025 kJ/mol	Taylor 1900, 3rd Law
0.222	7207.6	OC(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3C(O)CH3 (g)	Δ_rH°(0 K) = -77.23 ± 2.0 kJ/mol	Klippenstein 2017
0.206	6754.4	C6H5C(OH)CH2 (g) + CH3C(O)CH3 (g) → C6H5C(O)CH3 (g) + CH3C(OH)CH2 (g, syn)	Δ_rH°(0 K) = -0.75 ± 0.9 kcal/mol	Ruscic W1RO
0.167	6754.1	C6H5C(OH)CH2 (g) + CH3C(O)CH3 (g) → C6H5C(O)CH3 (g) + CH3C(OH)CH2 (g, syn)	Δ_rH°(0 K) = -0.58 ± 1.0 kcal/mol	Ruscic G4
0.167	6754.3	C6H5C(OH)CH2 (g) + CH3C(O)CH3 (g) → C6H5C(O)CH3 (g) + CH3C(OH)CH2 (g, syn)	Δ_rH°(0 K) = -0.77 ± 1.0 kcal/mol	Ruscic CBS-n
0.157	7151.6	CH3C(O)CHCH2 (g, trans) + CH3CH3 (g) → CH3C(O)CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = -0.61 ± 0.50 kcal/mol	Porterfield 2015, est unc
0.147	7002.6	CH3C(OH)CH3 (g) → CH3C(O)CH3 (g) + H (g)	Δ_rH°(0 K) = 94.25 ± 2.00 kJ/mol	Klippenstein 2017
0.145	7003.6	CH3C(OH)CH3 (g) + CH3CHO (g) → CH3C(O)CH3 (g) + CH3CHOH (g, gauche-anti)	Δ_rH°(0 K) = -9.98 ± 2.00 kJ/mol	Klippenstein 2017
0.141	7012.6	CH3CH(O)CH3 (g) + CH3CHO (g) → CH3C(O)CH3 (g) + CH3CH2O (g, X 2A")	Δ_rH°(0 K) = -18.51 ± 2.00 kJ/mol	Klippenstein 2017
0.130	7011.6	CH3CH(O)CH3 (g) + CH2O (g) → CH3C(O)CH3 (g) + CH3O (g)	Δ_rH°(0 K) = -39.61 ± 2.00 kJ/mol	Klippenstein 2017
0.126	7010.6	CH3CH(O)CH3 (g) → CH3C(O)CH3 (g) + H (g)	Δ_rH°(0 K) = 41.30 ± 2.00 kJ/mol	Klippenstein 2017
0.117	7165.5	CH2C(OH)CHCH2 (g, s-trans, syn) + CH3C(O)CH3 (g) → CH3C(OH)CH2 (g, syn) + CH3C(O)CHCH2 (g, trans)	Δ_rH°(0 K) = 1.67 ± 0.85 kcal/mol	Ruscic W1RO
0.112	6971.6	CH3C(O)CH2 (g) + CH4 (g) → CH3C(O)CH3 (g) + CH3 (g)	Δ_rH°(0 K) = 34.28 ± 2.00 kJ/mol	Klippenstein 2017
0.112	6970.7	CH3C(O)CH3 (g) → CH3C(O)CH2 (g) + H (g)	Δ_rH°(0 K) = 398.30 ± 2.00 kJ/mol	Klippenstein 2017
0.109	6960.6	CH3C(OH)CH2 (g, syn) → CH3C(O)CH3 (g)	Δ_rH°(0 K) = -48.17 ± 2.00 kJ/mol	Klippenstein 2017
0.104	7005.5	[CH3C(OH)CH3]+ (g) + CH2O (g) → CH3C(O)CH3 (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 24.50 ± 0.8 kcal/mol	Ruscic W1RO

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.