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].

Allylium

Formula: [CH2CHCH2]+ (g)

CAS RN: 1724-44-3

ATcT ID: 1724-44-3*0

SMILES: C=C[CH2+]

InChI: InChI=1S/C3H5/c1-3-2/h3H,1-2H2/q+1

InChIKey: WPKVKNZNPQRHOD-UHFFFAOYSA-N

Hills Formula: C3H5+

2D Image:

Aliases: [CH2CHCH2]+; Allylium; Allylium cation; Allylium ion (1+); 2-Propen-1-ylium; Allenyl cation; Allenyl ion (1+); Allyl cation; Allyl ion (1+); Allyl carbocation; Propenyl cation; CH2CHCH2+

Relative Molecular Mass: 41.0713 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
964.43	952.87	± 0.33	kJ/mol

3D Image of [CH2CHCH2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2CHCH2]+ (g)

The 20 contributors listed below account only for 53.8% of the provenance of Δ_fH° of [CH2CHCH2]+ (g).
A total of 269 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
11.8	3225.1	[CH2CHCH2]- (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = 0.481 ± 0.008 eV	Wenthold 1996
6.6	3232.9	CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.500 ± 0.010 eV	Genossar 2022
6.2	3226.7	[CH2CHCH2]+ (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 2249.72 ± 1.2 kJ/mol	Genossar 2022
6.1	3223.10	CH2CHCH2 (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 3035.10 ± 1.2 kJ/mol	Genossar 2022, Tabor 2012
4.1	3223.9	CH2CHCH2 (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 725.17 ± 0.35 kcal/mol	Karton 2017
3.1	3281.7	CH(CH2CH2) (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = -124.37 ± 1.2 kJ/mol	Genossar 2022
2.3	3228.1	3 CH4 (g) → CH2CHCH2 (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 379.23 ± 2.0 kJ/mol	Klippenstein 2017
1.5	3249.9	CH3CCH2 (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = -20.11 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
1.5	3186.1	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
1.3	3282.9	[CH(CH2CH2)]+ (g, TS) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -136.80 ± 1.5 kJ/mol	Genossar 2022
1.2	3229.1	CH3CHCH2 (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.898 ± 0.025 eV	Shuman 2009
1.0	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
1.0	3268.5	CH3CHCH (g, cis) → CH2CHCH2 (g)	Δ_rH°(0 K) = -23.74 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.9	3236.6	CH2CHCH2 (g) → CH3CCH (g) + H (g)	Δ_rH°(0 K) = 54.52 ± 0.7 kcal/mol	Narendrapurapu 2011, est unc
0.9	3235.6	CH2CHCH2 (g) → CH2CCH2 (g) + H (g)	Δ_rH°(0 K) = 55.65 ± 0.7 kcal/mol	Narendrapurapu 2011, est unc
0.8	5112.6	CH3CHNH (g, trans) + CH2CHCH2 (g) → CH2CHNH (g, anti) + CH3CHCH2 (g)	Δ_rH°(0 K) = 18.68 ± 2.00 kJ/mol	Klippenstein 2017
0.7	3269.5	CH3CHCH (g, trans) → CH2CHCH2 (g)	Δ_rH°(0 K) = -24.24 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.6	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
0.6	3178.1	CH3CHCH2 (g) + H2 (g) → CH3CH2CH3 (g)	Δ_rH°(355.15 K) = -30.122 ± 0.060 kcal/mol	Kistiakowsky 1935a
0.6	3275.7	[CH(CH2CH2)]+ (g, TS) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 2112.92 ± 1.5 kJ/mol	Genossar 2022

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2CHCH2]+ (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	Allyl	CH2CHCH2 (g)	179.87	168.15	± 0.33	kJ/mol	41.0718 ± 0.0024	1981-80-2*0
30.9	Propene	CH3CHCH2 (g)	34.86	20.02	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
30.8	Propylene cation	[CH3CHCH2]+ (g)	975.15	961.62	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
29.3	Allyl anion	[CH2CHCH2]- (g)	133.97	122.96	± 0.22	kJ/mol	41.0723 ± 0.0024	1724-46-5*0
25.6	1-Propenyl	CH3CHCH (g, cis)	278.16	267.32	± 0.63	kJ/mol	41.0718 ± 0.0024	6067-68-1*2
25.6	Cyclopropane	CH2(CH2CH2) (g)	71.03	53.90	± 0.32	kJ/mol	42.0797 ± 0.0024	75-19-4*0
24.6	1-Propenyl	CH3CHCH (g, trans)	280.23	269.40	± 0.76	kJ/mol	41.0718 ± 0.0024	6067-68-1*1
24.3	Carbon	C (g)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
24.3	Carbon	C (g, triplet)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
24.3	Carbon	C (g, quintuplet)	1114.959	1120.105	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*3

Most Influential reactions involving [CH2CHCH2]+ (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
0.696	3224.1	CH2CHCH2 (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = 65584.6 ± 2.0 cm-1	Xing 2007
0.241	3282.9	[CH(CH2CH2)]+ (g, TS) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -136.80 ± 1.5 kJ/mol	Genossar 2022
0.233	3283.8	CH(CH2CH2) (g) + [CH2CHCH2]+ (g) → [CH(CH2CH2)]+ (g, TS) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.129 ± 0.015 eV	Genossar 2022
0.189	3224.2	CH2CHCH2 (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = 65580.1 ± 2.0 (×1.915) cm-1	Gasser 2009
0.165	3232.9	CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.500 ± 0.010 eV	Genossar 2022
0.140	3250.5	[CH3CCH2]+ (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -7.01 ± 1.2 kcal/mol	Ruscic W1RO
0.119	3250.2	[CH3CCH2]+ (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -6.96 ± 1.3 kcal/mol	Ruscic G4
0.119	3250.4	[CH3CCH2]+ (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -7.01 ± 1.3 kcal/mol	Ruscic CBS-n
0.111	3224.3	CH2CHCH2 (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = 65585 ± 5 cm-1	Lu 2016, est unc
0.108	3270.5	[CH3CHCH]+ (g, cis) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -63.32 ± 1.2 kcal/mol	Ruscic W1RO
0.103	3250.1	[CH3CCH2]+ (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -6.96 ± 1.4 kcal/mol	Ruscic G3X
0.092	3270.2	[CH3CHCH]+ (g, cis) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -63.16 ± 1.3 kcal/mol	Ruscic G4
0.092	3270.4	[CH3CHCH]+ (g, cis) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -63.97 ± 1.3 kcal/mol	Ruscic CBS-n
0.079	3270.1	[CH3CHCH]+ (g, cis) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -63.43 ± 1.4 kcal/mol	Ruscic G3X
0.079	3250.3	[CH3CCH2]+ (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -7.33 ± 1.6 kcal/mol	Ruscic CBS-n
0.072	3226.7	[CH2CHCH2]+ (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 2249.72 ± 1.2 kJ/mol	Genossar 2022
0.060	3270.3	[CH3CHCH]+ (g, cis) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -64.46 ± 1.6 kcal/mol	Ruscic CBS-n
0.042	3283.7	CH(CH2CH2) (g) + [CH2CHCH2]+ (g) → [CH(CH2CH2)]+ (g, TS) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.135 ± 0.035 eV	Ruscic W1RO
0.021	3282.8	[CH(CH2CH2)]+ (g, TS) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -32.53 ± 1.2 kcal/mol	Ruscic W1RO
0.018	3282.5	[CH(CH2CH2)]+ (g, TS) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -32.76 ± 1.3 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. 1.130 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.