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].

Propane cation

Formula: [CH3CH2CH3]+ (g)

CAS RN: 34479-70-4

ATcT ID: 34479-70-4*0

SMILES: CC[CH3+]

InChI: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3/q+1

InChIKey: BOAWJBNUJFQAIH-UHFFFAOYSA-N

Hills Formula: C3H8+

2D Image:

Aliases: [CH3CH2CH3]+; Propane cation; Propane ion (1+); CH3CH2CH3+

Relative Molecular Mass: 44.0951 ± 0.0025

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
974.7	954.6	± 1.7	kJ/mol

3D Image of [CH3CH2CH3]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CH2CH3]+ (g)

The 10 contributors listed below account for 91.7% of the provenance of Δ_fH° of [CH3CH2CH3]+ (g).

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
17.4	3257.2	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.580 ± 0.039 eV	Ruscic G3X
14.3	3257.4	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.574 ± 0.043 eV	Ruscic CBS-n
12.0	3250.1	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.94 ± 0.05 eV	Stockbauer 1971
12.0	3250.2	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.95 ± 0.05 eV	Chupka 1967
12.0	3250.3	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.97 ± 0.05 eV	Vlaskov 1969, est unc
11.7	3257.3	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.596 ± 0.039 (×1.215) eV	Ruscic G4
3.8	3257.5	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.479 ± 0.035 (×2.378) eV	Ruscic W1RO
3.0	3250.8	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.9 ± 0.1 eV	Bieri 1977
2.8	3250.4	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 11.06 ± 0.05 (×2.044) eV	Dewar 1969a, est unc
2.4	3250.6	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 11.07 ± 0.05 (×2.229) eV	Turner 1964, Al-Joboury 1964, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CH2CH3]+ (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
18.7	Ethane cation	[CH3CH3]+ (g)	1043.13	1029.12	± 0.59	kJ/mol	30.0685 ± 0.0017	34488-65-8*0
8.4	Propane	CH3CH2CH3 (g)	-82.73	-105.01	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
5.8	n-Butane	CH3CH2CH2CH3 (g)	-98.25	-125.56	± 0.18	kJ/mol	58.1222 ± 0.0033	106-97-8*0
5.6	Ethane	CH3CH3 (g)	-68.40	-84.03	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
5.3	iso-Propylium	[CH3CHCH3]+ (g)	822.97	805.89	± 0.23	kJ/mol	43.0871 ± 0.0024	19252-53-0*0
5.0	Propylene cation	[CH3CHCH2]+ (g)	975.18	961.65	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
5.0	Propene	CH3CHCH2 (g)	34.89	20.06	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
4.1	Allyl anion	[CH2CHCH2]- (g)	134.00	122.99	± 0.21	kJ/mol	41.0723 ± 0.0024	1724-46-5*0
4.0	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
4.0	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0

Most Influential reactions involving [CH3CH2CH3]+ (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
0.198	3257.2	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.580 ± 0.039 eV	Ruscic G3X
0.162	3257.4	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.574 ± 0.043 eV	Ruscic CBS-n
0.134	3257.3	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.596 ± 0.039 (×1.215) eV	Ruscic G4
0.121	3250.2	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.95 ± 0.05 eV	Chupka 1967
0.121	3250.3	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.97 ± 0.05 eV	Vlaskov 1969, est unc
0.121	3250.1	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.94 ± 0.05 eV	Stockbauer 1971
0.043	3257.5	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.479 ± 0.035 (×2.378) eV	Ruscic W1RO
0.030	3250.8	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 10.9 ± 0.1 eV	Bieri 1977
0.029	3250.4	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 11.06 ± 0.05 (×2.044) eV	Dewar 1969a, est unc
0.024	3250.6	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 11.07 ± 0.05 (×2.229) eV	Turner 1964, Al-Joboury 1964, est unc
0.024	3250.5	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 11.07 ± 0.05 (×2.229) eV	Watanabe 1962
0.020	3250.7	CH3CH2CH3 (g) → [CH3CH2CH3]+ (g)	Δ_rH°(0 K) = 11.08 ± 0.03 (×4.088) eV	Watanabe 1957

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.