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].

n-Propyl

Formula: CH3CH2CH2 (g)

CAS RN: 2143-61-5

ATcT ID: 2143-61-5*0

SMILES: CC[CH2]

InChI: InChI=1S/C3H7/c1-3-2/h1,3H2,2H3

InChIKey: OCBFFGCSTGGPSQ-UHFFFAOYSA-N

Hills Formula: C3H7

2D Image:

Aliases: CH3CH2CH2; Propyl; Propyl radical; 1-Propyl; 1-Propyl radical; n-Propyl; n-Propyl radical; n-Pr; n-C3H7; CH2CH2CH3

Relative Molecular Mass: 43.0877 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
118.44	101.04	± 0.39	kJ/mol

3D Image of CH3CH2CH2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2CH2 (g)

The 20 contributors listed below account only for 34.8% of the provenance of Δ_fH° of CH3CH2CH2 (g).
A total of 343 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
3.3	3263.1	3 CH4 (g) → CH3CH2CH2 (g) + 5/2 H2 (g)	Δ_rH°(0 K) = 317.84 ± 2.0 kJ/mol	Klippenstein 2017
2.9	3267.9	CH3CH2CH3 (g) → CH3CH2CH2 (g) + H (g)	Δ_rH°(0 K) = 417.52 ± 2.0 kJ/mol	Klippenstein 2017
2.6	3269.9	CH3CH2CH2 (g) + CH2CH2 (g) → CH3CHCH2 (g) + CH3CH2 (g)	Δ_rH°(0 K) = -12.57 ± 2.0 kJ/mol	Klippenstein 2017
2.6	3268.9	CH3CH2CH2 (g) + CH3CH3 (g) → CH3CH2CH3 (g) + CH3CH2 (g)	Δ_rH°(0 K) = -1.25 ± 2.0 kJ/mol	Klippenstein 2017
2.2	4150.6	CH3CH2OH (g) + CH3CH2CH2 (g) → CH2CH2OH (g, gauche-syn) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 3.83 ± 2.00 kJ/mol	Klippenstein 2017
2.0	3266.5	CH3CH2CH2 (g) → CH3 (g) + CH2CH2 (g)	Δ_rG°(550 K) = 30.7 ± 2.5 kJ/mol	Lin 1966, Tsang 1985, est unc
2.0	3266.2	CH3CH2CH2 (g) → CH3 (g) + CH2CH2 (g)	Δ_rG°(600 K) = 22.1 ± 2.5 kJ/mol	Kerr 1959, Tsang 1985, est unc
2.0	3266.7	CH3CH2CH2 (g) → CH3 (g) + CH2CH2 (g)	Δ_rG°(600 K) = 21.1 ± 2.5 kJ/mol	Back 1961, Tsang 1985, est unc
2.0	3266.4	CH3CH2CH2 (g) → CH3 (g) + CH2CH2 (g)	Δ_rG°(500 K) = 35.5 ± 2.5 kJ/mol	Kerr 1961, Tsang 1985, est unc
1.8	3286.1	CH3CH2CH2 (g) → CH3CHCH3 (g)	Δ_rG°(545 K) = -11.9 ± 2 kJ/mol	Seetula 1997, Seakins 1992, 3rd Law, est unc
1.8	3281.10	CH3CHCH3 (g) → CH3CH2CH2 (g)	Δ_rH°(0 K) = 13.07 ± 2.0 kJ/mol	Klippenstein 2017
1.3	3286.2	CH3CH2CH2 (g) → CH3CHCH3 (g)	Δ_rH°(545 K) = -15.8 ± 2 (×1.164) kJ/mol	Seetula 1997, Seakins 1992, 2nd Law, est unc
1.0	3354.4	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.45 ± 0.85 kcal/mol	Ruscic W1RO
1.0	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
0.9	3711.9	CH3CH2CH2CH2 (g) + CH3CH2CH3 (g) → CH3CH2CH2 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.17 ± 2.00 kJ/mol	Klippenstein 2017
0.9	3354.1	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.70 ± 0.90 kcal/mol	Ruscic G3X
0.9	3710.1	CH3CH2CH2CH2 (g) + CH3CH2CH3 (g) → CH3CH2CH2 (g) + CH3CH2CH2CH3 (g)	Δ_rG°(525 K) = -0.1 ± 2 (×1.022) kJ/mol	Seetula 1997, 3rd Law, est unc
0.8	5005.5	CH3CH2CH2CH2OH (g) → [CH2OH]+ (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 11.224 ± 0.040 eV	Ruscic W1RO
0.8	3269.8	CH3CH2CH2 (g) + CH2CH2 (g) → CH3CHCH2 (g) + CH3CH2 (g)	Δ_rH°(0 K) = -3.11 ± 0.85 kcal/mol	Ruscic W1RO
0.8	3268.8	CH3CH2CH2 (g) + CH3CH3 (g) → CH3CH2CH3 (g) + CH3CH2 (g)	Δ_rH°(0 K) = -0.35 ± 0.85 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2CH2 (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
33.4	1,3-Propanediyl	CH2CH2CH2 (g, triplet C2)	320.3	308.4	± 1.5	kJ/mol	42.0797 ± 0.0024	32458-33-6*12
30.6	n-Butyl	CH3CH2CH2CH2 (g)	103.08	80.57	± 0.60	kJ/mol	57.1143 ± 0.0033	2492-36-6*0
29.8	iso-Propyl	CH3CHCH3 (g)	105.66	88.78	± 0.38	kJ/mol	43.0877 ± 0.0024	2025-55-0*0
29.0	Propane	CH3CH2CH3 (g)	-82.73	-105.01	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
25.6	1,3-Propanediyl	CH2CH2CH2 (g, singlet Cs TS)	358.7	343.7	± 1.4	kJ/mol	42.0797 ± 0.0024	32458-33-6*22
25.5	n-Propylium	[CH3CH2CH2]+ (g)	857.14	838.86	± 0.76	kJ/mol	43.0871 ± 0.0024	19252-52-9*0
22.1	Ethyl	CH3CH2 (g)	131.50	120.75	± 0.20	kJ/mol	29.0611 ± 0.0016	2025-56-1*0
21.7	Propene	CH3CHCH2 (g)	34.89	20.06	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
21.7	Propylene cation	[CH3CHCH2]+ (g)	975.18	961.65	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
20.9	n-Butane	CH3CH2CH2CH3 (g)	-98.25	-125.56	± 0.18	kJ/mol	58.1222 ± 0.0033	106-97-8*0

Most Influential reactions involving CH3CH2CH2 (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
0.262	3714.5	CH3CH2CH2CH2 (g) + [CH3CH2CH2]+ (g) → [CH3CH2CH2CH2]+ (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -0.149 ± 0.020 eV	Ruscic W1RO
0.157	3354.4	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.45 ± 0.85 kcal/mol	Ruscic W1RO
0.151	3356.5	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, triplet C2)	Δ_rH°(0 K) = 0.00 ± 0.85 kcal/mol	Ruscic W1RO
0.142	3730.6	CH3CH2CHCH3 (g) + CH3CH2CH2 (g) → CH3CH2CH2CH2 (g) + CH3CHCH3 (g)	Δ_rH°(0 K) = -0.84 ± 2.00 kJ/mol	Klippenstein 2017
0.140	3354.1	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.70 ± 0.90 kcal/mol	Ruscic G3X
0.138	9817.4	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.65 ± 0.85 kcal/mol	Ruscic W1RO
0.135	3356.1	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, triplet C2)	Δ_rH°(0 K) = 0.00 ± 0.90 kcal/mol	Ruscic G3X
0.135	3356.4	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, triplet C2)	Δ_rH°(0 K) = 0.00 ± 0.90 kcal/mol	Ruscic CBS-n
0.128	3454.5	CH2CH2CH (g, quartet) + CH3CH2CH3 (g) → CH3CH2CH (g, triplet gauche) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -0.71 ± 0.85 kcal/mol	Ruscic W1RO
0.123	9817.1	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.21 ± 0.90 kcal/mol	Ruscic G3X
0.123	9817.2	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.19 ± 0.90 kcal/mol	Ruscic G4
0.115	3454.4	CH2CH2CH (g, quartet) + CH3CH2CH3 (g) → CH3CH2CH (g, triplet gauche) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -0.61 ± 0.90 kcal/mol	Ruscic CBS-n
0.115	3454.2	CH2CH2CH (g, quartet) + CH3CH2CH3 (g) → CH3CH2CH (g, triplet gauche) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -1.77 ± 0.90 kcal/mol	Ruscic G4
0.115	3454.1	CH2CH2CH (g, quartet) + CH3CH2CH3 (g) → CH3CH2CH (g, triplet gauche) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -0.65 ± 0.90 kcal/mol	Ruscic G3X
0.109	3356.3	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, triplet C2)	Δ_rH°(0 K) = 0.00 ± 1.00 kcal/mol	Ruscic CBS-n
0.108	3356.2	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, triplet C2)	Δ_rH°(0 K) = 1.16 ± 0.90 (×1.114) kcal/mol	Ruscic G4
0.102	3948.5	(CH3)3CCH2 (g) + CH3CH2CH3 (g) → C(CH3)4 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -0.66 ± 0.9 kcal/mol	Ruscic W1RO
0.099	9817.3	CH3SCH2 (g) + CH3CH2CH3 (g) → CH3SCH3 (g) + CH3CH2CH2 (g)	Δ_rH°(0 K) = 7.47 ± 1.00 kcal/mol	Ruscic CBS-n
0.095	3354.2	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 10.42 ± 0.90 (×1.215) kcal/mol	Ruscic G4
0.093	3454.3	CH2CH2CH (g, quartet) + CH3CH2CH3 (g) → CH3CH2CH (g, triplet gauche) + CH3CH2CH2 (g)	Δ_rH°(0 K) = -0.65 ± 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. 1.176 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.