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].

iso-Propylium

Formula: [CH3CHCH3]+ (g)

CAS RN: 19252-53-0

ATcT ID: 19252-53-0*0

SMILES: C[CH+]C

InChI: InChI=1S/C3H7/c1-3-2/h3H,1-2H3/q+1

InChIKey: MONCCXHJSVPFQF-UHFFFAOYSA-N

Hills Formula: C3H7+

2D Image:

Aliases: [CH3CHCH3]+; Isopropylium; Prop-2-ylium; iso-Propylium; iso-Propylium ion; iso-Propylium cation; iso-Propylium ion (1+); iso-Propyl cation; iso-Propyl ion (1+); Isopropylium ion; Isopropylium cation; Isopropylium ion (1+); Isopropyl cation; Isopropyl ion (1+); Methyl ethylium; 1-Methylethyl cation; 1-Methylethyl ion (1+); 2-Propyl cation; 2-Propyl ion (1+); i-Pr+; i-C3H7+; CH3CHCH3+

Relative Molecular Mass: 43.0871 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
822.97	805.89	± 0.23	kJ/mol

3D Image of [CH3CHCH3]+ (g)

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Top contributors to the provenance of Δ_fH° of [CH3CHCH3]+ (g)

The 20 contributors listed below account only for 67.6% of the provenance of Δ_fH° of [CH3CHCH3]+ (g).
A total of 279 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
46.1	3291.1	CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g)	Δ_rH°(0 K) = 11.624 ± 0.002 eV	Stevens 2010
7.3	3291.2	CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g)	Δ_rH°(0 K) = 11.630 ± 0.005 eV	Stevens 2010
2.3	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
2.2	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
1.3	3253.1	CH3CH2CH3 (g) + 5 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -2219.15 ± 0.46 (×1.114) kJ/mol	Pittam 1972
0.9	3301.1	CH3CHCH2 (g) + H2 (g) → CH3CH2CH3 (g)	Δ_rH°(355.15 K) = -30.122 ± 0.060 kcal/mol	Kistiakowsky 1935a
0.8	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	3926.6	CH3CH2CH2CH2CH3 (g) + 2 CH3CH3 (g) → 3 CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.52 ± 0.35 kcal/mol	Karton 2009b
0.5	2530.1	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rH°(355.15 K) = -32.831 ± 0.05 kcal/mol	Kistiakowsky 1935
0.5	2469.1	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1560.68 ± 0.25 (×1.384) kJ/mol	Pittam 1972
0.5	3276.12	CH3CHCH3 (g) → [CH3CHCH3]+ (g)	Δ_rH°(0 K) = 7.436 ± 0.020 eV	Lau 2006, est unc
0.5	4070.4	CH3(CH2)8CH3 (g) + 7 CH3CH3 (g) → 8 CH3CH2CH3 (g)	Δ_rH°(0 K) = 2.05 ± 0.90 kcal/mol	Ruscic CBS-n
0.5	4070.1	CH3(CH2)8CH3 (g) + 7 CH3CH3 (g) → 8 CH3CH2CH3 (g)	Δ_rH°(0 K) = 2.16 ± 0.90 kcal/mol	Ruscic G3X
0.5	4070.2	CH3(CH2)8CH3 (g) + 7 CH3CH3 (g) → 8 CH3CH2CH3 (g)	Δ_rH°(0 K) = 2.56 ± 0.90 kcal/mol	Ruscic G4
0.4	4063.5	CH3(CH2)7CH3 (g) + 6 CH3CH3 (g) → 7 CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.23 ± 0.85 kcal/mol	Ruscic W1RO
0.4	2268.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 kJ/mol	Thorpe 2021
0.4	3300.1	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
0.4	4063.1	CH3(CH2)7CH3 (g) + 6 CH3CH3 (g) → 7 CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.74 ± 0.90 kcal/mol	Ruscic G3X
0.4	4063.2	CH3(CH2)7CH3 (g) + 6 CH3CH3 (g) → 7 CH3CH2CH3 (g)	Δ_rH°(0 K) = 2.08 ± 0.90 kcal/mol	Ruscic G4
0.4	4063.4	CH3(CH2)7CH3 (g) + 6 CH3CH3 (g) → 7 CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.70 ± 0.90 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CHCH3]+ (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
62.9	Propane	CH3CH2CH3 (g)	-82.73	-105.01	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
44.0	n-Butane	CH3CH2CH2CH3 (g)	-98.25	-125.56	± 0.18	kJ/mol	58.1222 ± 0.0033	106-97-8*0
42.4	Ethane	CH3CH3 (g)	-68.40	-84.03	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
38.3	Propene	CH3CHCH2 (g)	34.89	20.06	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
38.3	Propylene cation	[CH3CHCH2]+ (g)	975.18	961.65	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
31.3	Allyl anion	[CH2CHCH2]- (g)	134.00	122.99	± 0.21	kJ/mol	41.0723 ± 0.0024	1724-46-5*0
31.1	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
31.1	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
30.1	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
27.7	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500

Most Influential reactions involving [CH3CHCH3]+ (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
0.793	3291.1	CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g)	Δ_rH°(0 K) = 11.624 ± 0.002 eV	Stevens 2010
0.170	2968.1	[CH3OH2]+ (g) + CH3CHCH2 (g) → CH3OH (g) + [CH3CHCH3]+ (g)	Δ_rG°(598 K) = 1.6 ± 0.6 kcal/mol	Szulejko 1993, 3rd Law
0.126	3291.2	CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g)	Δ_rH°(0 K) = 11.630 ± 0.005 eV	Stevens 2010
0.097	6879.7	[CH2(CHCHCHCHCH)]+ (g) + CH3CHCH2 (g) → [CH3CHCH3]+ (g) + C6H6 (g)	Δ_rH°(0 K) = 0.36 ± 0.8 kcal/mol	Ruscic W1RO
0.079	3748.5	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.50 ± 0.85 kcal/mol	Ruscic W1RO
0.070	3748.1	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.71 ± 0.90 kcal/mol	Ruscic G3X
0.070	3748.2	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.33 ± 0.90 kcal/mol	Ruscic G4
0.070	3748.4	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.20 ± 0.90 kcal/mol	Ruscic CBS-n
0.062	6879.4	[CH2(CHCHCHCHCH)]+ (g) + CH3CHCH2 (g) → [CH3CHCH3]+ (g) + C6H6 (g)	Δ_rH°(0 K) = 0.30 ± 1.0 kcal/mol	Ruscic G4
0.062	6879.6	[CH2(CHCHCHCHCH)]+ (g) + CH3CHCH2 (g) → [CH3CHCH3]+ (g) + C6H6 (g)	Δ_rH°(0 K) = -0.43 ± 1.0 kcal/mol	Ruscic CBS-n
0.057	3748.3	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.41 ± 1.0 kcal/mol	Ruscic CBS-n
0.044	3293.8	[CH3CHCH3]+ (g) + CH3CH2CH2 (g) → [CH3CH2CH2]+ (g) + CH3CHCH3 (g)	Δ_rH°(0 K) = 0.212 ± 0.039 eV	Ruscic W1RO
0.044	3282.8	[CH3CHCH3]+ (g) → [CH3CH2CH2]+ (g)	Δ_rH°(0 K) = 8.02 ± 0.85 kcal/mol	Ruscic W1RO
0.043	6879.3	[CH2(CHCHCHCHCH)]+ (g) + CH3CHCH2 (g) → [CH3CHCH3]+ (g) + C6H6 (g)	Δ_rH°(0 K) = 0.53 ± 1.2 kcal/mol	Ruscic G3X
0.042	2968.2	[CH3OH2]+ (g) + CH3CHCH2 (g) → CH3OH (g) + [CH3CHCH3]+ (g)	Δ_rH°(598 K) = 3.4 ± 0.6 (×2) kcal/mol	Szulejko 1993, 2nd Law
0.040	3276.12	CH3CHCH3 (g) → [CH3CHCH3]+ (g)	Δ_rH°(0 K) = 7.436 ± 0.020 eV	Lau 2006, est unc
0.039	3282.4	[CH3CHCH3]+ (g) → [CH3CH2CH2]+ (g)	Δ_rH°(0 K) = 8.05 ± 0.9 kcal/mol	Ruscic G4
0.039	3282.7	[CH3CHCH3]+ (g) → [CH3CH2CH2]+ (g)	Δ_rH°(0 K) = 7.53 ± 0.9 kcal/mol	Ruscic CBS-n
0.039	3282.3	[CH3CHCH3]+ (g) → [CH3CH2CH2]+ (g)	Δ_rH°(0 K) = 8.34 ± 0.9 kcal/mol	Ruscic G3X
0.037	6879.2	[CH2(CHCHCHCHCH)]+ (g) + CH3CHCH2 (g) → [CH3CHCH3]+ (g) + C6H6 (g)	Δ_rH°(569 K) = 1.6 ± 1.0 (×1.297) kcal/mol	Szulejko 1993, 2nd Law, est unc

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.