Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Propene

Formula: CH3CHCH2 (g)

CAS RN: 115-07-1

ATcT ID: 115-07-1*0

SMILES: CC=C

InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3

InChIKey: QQONPFPTGQHPMA-UHFFFAOYSA-N

Hills Formula: C3H6

2D Image:

Aliases: CH3CHCH2; Propene; Propylene; 1-Propylene; 1-Propene; Methylethylene; R 1270; CH2CHCH3

Relative Molecular Mass: 42.0797 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
34.85	20.02	± 0.19	kJ/mol

3D Image of CH3CHCH2 (g)

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Top contributors to the provenance of Δ_fH° of CH3CHCH2 (g)

The 20 contributors listed below account only for 43.2% of the provenance of Δ_fH° of CH3CHCH2 (g).
A total of 661 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
12.2	3133.1	CH3CHCH2 (g) + H2 (g) → CH3CH2CH3 (g)	Δ_rH°(355.15 K) = -30.122 ± 0.060 kcal/mol	Kistiakowsky 1935a
5.8	3132.1	CH3CHCH2 (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -2057.72 ± 0.62 kJ/mol	Rossini 1937
4.2	120.2	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
3.1	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.4	3141.12	CH2(CH2CH2) (g) → CH3CHCH2 (g)	Δ_rH°(0 K) = -8.76 ± 0.2 kcal/mol	Allen 2016, est unc
1.4	3135.12	CH3CHCH2 (g) + CH3CH3 (g) → CH3CH2CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 11.35 ± 0.8 kJ/mol	Ferguson 2013, est unc
1.3	3135.11	CH3CHCH2 (g) + CH3CH3 (g) → CH3CH2CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 2.72 ± 0.20 kcal/mol	Karton 2009b, Karton 2011
1.2	3593.7	CH2CHCHCH2 (g) + CH3CH3 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = 12.89 ± 2.00 kJ/mol	Klippenstein 2017
1.2	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.2	3128.11	CH3CHCH2 (g) → 3 C (g) + 6 H (g)	Δ_rH°(0 K) = 811.53 ± 0.30 kcal/mol	Karton 2009b, Karton 2011
1.1	3593.6	CH2CHCHCH2 (g) + CH3CH3 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = 2.94 ± 0.50 kcal/mol	Wheeler 2004, est unc
1.1	3257.11	CH2CCH2 (g) + CH3CH3 (g) → CH3CHCH2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = -8.02 ± 0.20 kcal/mol	Karton 2009b, Karton 2011
1.0	3249.12	CH3CCH (g) + CH2CH2 (g) → CH3CHCH2 (g) + HCCH (g)	Δ_rH°(0 K) = 10.57 ± 0.8 kJ/mol	Ferguson 2013, est unc
1.0	3134.4	CH3CHCH2 (g) + 2 HI (g) → CH3CH2CH3 (g) + I2 (g)	Δ_rG°(597 K) = -5.79 ± 0.20 kcal/mol	Nangia 1964, Nangia 1964a, 3rd Law, est unc
0.9	3249.11	CH3CCH (g) + CH2CH2 (g) → CH3CHCH2 (g) + HCCH (g)	Δ_rH°(0 K) = 2.30 ± 0.20 kcal/mol	Karton 2011
0.9	3086.1	CH3CH2CH3 (g) + 5 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -2219.15 ± 0.46 (×1.189) kJ/mol	Pittam 1972
0.9	2397.1	CH2CH2 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1411.18 ± 0.30 kJ/mol	Rossini 1937
0.8	3132.2	CH3CHCH2 (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -491.83 ± 0.39 kcal/mol	Wiberg 1968
0.8	3140.1	CH2(CH2CH2) (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -2091.30 ± 0.54 kJ/mol	Knowlton 1949
0.8	3132.3	CH3CHCH2 (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -491.9 ± 0.4 kcal/mol	Wiberg 1962

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CHCH2 (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
99.9	Propylene cation	[CH3CHCH2]+ (g)	975.14	961.61	± 0.19	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
83.1	Allyl anion	[CH2CHCH2]- (g)	133.96	122.95	± 0.22	kJ/mol	41.0723 ± 0.0024	1724-46-5*0
61.6	Propane	CH3CH2CH3 (g)	-82.72	-105.00	± 0.16	kJ/mol	44.0956 ± 0.0025	74-98-6*0
48.3	Ethane	CH3CH3 (g)	-68.39	-84.02	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
45.0	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.12	kJ/mol	28.0532 ± 0.0016	74-85-1*0
45.0	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.12	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
41.3	iso-Propylium	[CH3CHCH3]+ (g)	822.95	805.86	± 0.23	kJ/mol	43.0871 ± 0.0024	19252-53-0*0
37.7	Propyne	CH3CCH (g)	192.67	185.51	± 0.22	kJ/mol	40.0639 ± 0.0024	74-99-7*0
37.5	Allene	CH2CCH2 (g)	197.40	189.95	± 0.23	kJ/mol	40.0639 ± 0.0024	463-49-0*0
37.5	Allene cation	[CH2CCH2]+ (g)	1132.20	1125.04	± 0.23	kJ/mol	40.0633 ± 0.0024	65812-77-3*0

Most Influential reactions involving CH3CHCH2 (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
0.999	3129.1	CH3CHCH2 (g) → [CH3CHCH2]+ (g)	Δ_rH°(0 K) = 78602.0 ± 0.4 cm-1	Vasilatou 2010, Vasilatou 2011
0.927	3177.1	CH3CHCH2 (g) + [OH]- (g) → [CH2CHCH2]- (g) + H2O (g)	Δ_rG°(300 K) = -0.30 ± 0.03 kcal/mol	Ellison 1996
0.356	3133.1	CH3CHCH2 (g) + H2 (g) → CH3CH2CH3 (g)	Δ_rH°(355.15 K) = -30.122 ± 0.060 kcal/mol	Kistiakowsky 1935a
0.209	3141.12	CH2(CH2CH2) (g) → CH3CHCH2 (g)	Δ_rH°(0 K) = -8.76 ± 0.2 kcal/mol	Allen 2016, est unc
0.175	5014.5	CH3NCH2 (g) + [CH2CHCH2]- (g) → [CH2NCH2]- (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = -1.37 ± 0.8 kcal/mol	Ruscic W1RO
0.170	2835.1	[CH3OH2]+ (g) + CH3CHCH2 (g) → CH3OH (g) + [CH3CHCH3]+ (g)	Δ_rG°(598 K) = 1.6 ± 0.6 kcal/mol	Szulejko 1993, 3rd Law
0.158	6710.6	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
0.157	7781.6	CH3C(CH3)CH (g) + CH3CHCH2 (g) → CH2C(CH3)2 (g) + CH3CHCH (g, cis)	Δ_rH°(0 K) = -3.83 ± 2.0 kJ/mol	Klippenstein 2017
0.152	7762.6	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -2.88 ± 2.0 kJ/mol	Klippenstein 2017
0.148	7794.6	CH3CH2CHCH (g, cis) + CH3CHCH2 (g) → CH2CHCH2CH3 (g) + CH3CHCH (g, cis)	Δ_rH°(0 K) = 1.00 ± 2.0 kJ/mol	Klippenstein 2017
0.140	4964.6	CH3CHNH (g, trans) + CH2CHCH2 (g) → CH2CHNH (g, anti) + CH3CHCH2 (g)	Δ_rH°(0 K) = 18.68 ± 2.00 kJ/mol	Klippenstein 2017
0.136	4936.5	CH3CHNH (g, cis) + CH2CH2 (g) → CH2NH (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.82 ± 0.85 kcal/mol	Ruscic W1RO
0.131	4935.6	CH3CHNH (g, trans) + CH2CH2 (g) → CH2NH (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 14.63 ± 2.0 kJ/mol	Klippenstein 2017
0.131	6524.6	CH3C(OH)CH2 (g, syn) + CH2CH2 (g) → CH2CHOH (g, syn) + CH3CHCH2 (g)	Δ_rH°(0 K) = 11.86 ± 2.00 kJ/mol	Klippenstein 2017
0.122	6086.5	[CH2(CHCHCHCHCH)]+ (g) + CH3CHCH2 (g) → [CH3CH2CH2]+ (g) + C6H6 (g)	Δ_rH°(0 K) = 8.38 ± 0.8 kcal/mol	Ruscic W1RO
0.121	4936.4	CH3CHNH (g, cis) + CH2CH2 (g) → CH2NH (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.79 ± 0.90 kcal/mol	Ruscic CBS-n
0.121	4936.2	CH3CHNH (g, cis) + CH2CH2 (g) → CH2NH (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.60 ± 0.90 kcal/mol	Ruscic G4
0.121	4936.1	CH3CHNH (g, cis) + CH2CH2 (g) → CH2NH (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 2.69 ± 0.90 kcal/mol	Ruscic G3X
0.117	5049.6	CH2CHNH2 (g) + CH3CH3 (g) → CH3CHCH2 (g) + CH3NH2 (g)	Δ_rH°(0 K) = 28.47 ± 2.0 kJ/mol	Klippenstein 2017
0.112	5014.4	CH3NCH2 (g) + [CH2CHCH2]- (g) → [CH2NCH2]- (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = -2.27 ± 1.0 kcal/mol	Ruscic CBS-n

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.