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].

Propyne cation

Formula: [CH3CCH]+ (g)
CAS RN: 34526-53-9
ATcT ID: 34526-53-9*0
SMILES: CC#[CH+]
InChI: InChI=1S/C3H4/c1-3-2/h1H,2H3/q+1
InChIKey: JHSCZNODJFWRIZ-UHFFFAOYSA-N
Hills Formula: C3H4+

2D Image:

CC#[CH+]
Aliases: [CH3CCH]+; Propyne cation; Propyne ion (1+); 1-Propyne cation; 1-Propyne ion (1+); Methylacetylene cation; Methylacetylene ion (1+); CH3CCH+
Relative Molecular Mass: 40.0633 ± 0.0024

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
1192.661186.94± 0.38kJ/mol

3D Image of [CH3CCH]+ (g)

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Top contributors to the provenance of ΔfH° of [CH3CCH]+ (g)

The 20 contributors listed below account only for 75.0% of the provenance of ΔfH° of [CH3CCH]+ (g).
A total of 119 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
30.33456.1 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.364 ± 0.005 eVCarlier 1975
7.53456.4 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.36 ± 0.01 eVWatanabe 1956
7.53456.7 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.01 eVParr 1979
7.53456.8 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.01 eVBaker 1968
3.33456.3 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.349 ± 0.015 eVOmura 1969
3.33456.2 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.365 ± 0.015 eVPerson 1970
1.83456.5 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.36 ± 0.02 eVMatthews 1969
1.83456.6 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.02 eVKimura 1981
1.83456.9 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.02 eVBieri 1977
1.83456.10 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.02 eVBrogli 1973
1.43472.2 CH3CCH (g) → CH2CCH2 (g) ΔrG°(521.5 K) = 1.580 ± 0.062 kcal/molCordes 1959, 3rd Law
1.23459.1 CH3CCH (g) + 4 O2 (g) → 3 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -463.131 ± 0.204 kcal/molWagman 1945, Wagman 1945a
0.83461.14 CH3CCH (g) CH3CH3 (g) → CH3CH2CH3 (g) HCCH (g) ΔrH°(0 K) = 21.92 ± 0.8 kJ/molFerguson 2013, est unc
0.73463.11 CH3CCH (g) CH4 (g) → HCCH (g) CH3CH3 (g) ΔrH°(0 K) = 33.87 ± 0.8 kJ/molFerguson 2013, est unc
0.73462.13 CH3CCH (g) CH2CH2 (g) → CH3CHCH2 (g) HCCH (g) ΔrH°(0 K) = 10.57 ± 0.8 kJ/molFerguson 2013, est unc
0.62375.1 H2 (g) C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.63462.11 CH3CCH (g) CH2CH2 (g) → CH3CHCH2 (g) HCCH (g) ΔrH°(0 K) = 2.30 ± 0.20 kcal/molKarton 2011
0.43456.15 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.346 ± 0.040 eVRuscic W1RO
0.43475.5 CH2CCH2 (g) [CH3CCH]+ (g) → [CH2CCH2]+ (g) CH3CCH (g) ΔrH°(0 K) = -0.638 ± 0.040 eVRuscic W1RO
0.43460.1 CH3CCH (g) + 2 H2 (g) → CH3CH2CH3 (g) ΔrH°(355.15 K) = -69.718 ± 0.150 (×1.915) kcal/molConn 1939

Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH3CCH]+ (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
53.0 PropyneCH3CCH (g)CC#C192.70185.55± 0.20kJ/mol40.0639 ±
0.0024
74-99-7*0
35.0 AlleneCH2CCH2 (g)C=C=C197.47190.01± 0.22kJ/mol40.0639 ±
0.0024
463-49-0*0
35.0 Allene cation[CH2CCH2]+ (g)C=C=[CH2+]1132.261125.11± 0.22kJ/mol40.0633 ±
0.0024
65812-77-3*0
21.1 AcetyleneHCCH (g)C#C228.86228.30± 0.12kJ/mol26.0373 ±
0.0016
74-86-2*0
21.1 Acetylene cation[HCCH]+ (g)C#[CH+]1328.881328.21± 0.12kJ/mol26.0367 ±
0.0016
25641-79-6*0
21.0 CarbonC (g, quintuplet)[C]1114.9441120.091± 0.039kJ/mol12.01070 ±
0.00080
7440-44-0*3
21.0 Carbon cationC+ (g)[C+]1797.8341803.432± 0.039kJ/mol12.01015 ±
0.00080
14067-05-1*0
21.0 CarbonC (g, triplet)[C]711.381716.866± 0.039kJ/mol12.01070 ±
0.00080
7440-44-0*1
21.0 CarbonC (g)[C]711.381716.866± 0.039kJ/mol12.01070 ±
0.00080
7440-44-0*0
21.0 CarbonC (g, singlet)[C]833.312838.459± 0.039kJ/mol12.01070 ±
0.00080
7440-44-0*2

Most Influential reactions involving [CH3CCH]+ (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
0.4263456.1 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.364 ± 0.005 eVCarlier 1975
0.1063456.8 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.01 eVBaker 1968
0.1063456.7 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.01 eVParr 1979
0.1063456.4 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.36 ± 0.01 eVWatanabe 1956
0.0473456.2 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.365 ± 0.015 eVPerson 1970
0.0473456.3 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.349 ± 0.015 eVOmura 1969
0.0263456.5 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.36 ± 0.02 eVMatthews 1969
0.0263456.6 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.02 eVKimura 1981
0.0263456.10 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.02 eVBrogli 1973
0.0263456.9 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.37 ± 0.02 eVBieri 1977
0.0063475.5 CH2CCH2 (g) [CH3CCH]+ (g) → [CH2CCH2]+ (g) CH3CCH (g) ΔrH°(0 K) = -0.638 ± 0.040 eVRuscic W1RO
0.0063456.15 CH3CCH (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 10.346 ± 0.040 eVRuscic W1RO
0.0053476.5 [CH2CCH2]+ (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 13.59 ± 1.2 kcal/molRuscic W1RO
0.0043476.2 [CH2CCH2]+ (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 13.63 ± 1.3 kcal/molRuscic G4
0.0043476.4 [CH2CCH2]+ (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 14.93 ± 1.3 kcal/molRuscic CBS-n
0.0033476.1 [CH2CCH2]+ (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 13.90 ± 1.4 kcal/molRuscic G3X
0.0033457.5 [CH3CCH]+ (g) → 3 C (g) + 4 H (g) ΔrH°(0 K) = 432.46 ± 1.50 kcal/molRuscic W1RO
0.0033457.2 [CH3CCH]+ (g) → 3 C (g) + 4 H (g) ΔrH°(0 K) = 431.88 ± 1.60 kcal/molRuscic G4
0.0033457.4 [CH3CCH]+ (g) → 3 C (g) + 4 H (g) ΔrH°(0 K) = 431.40 ± 1.60 kcal/molRuscic CBS-n
0.0023476.3 [CH2CCH2]+ (g) → [CH3CCH]+ (g) ΔrH°(0 K) = 14.53 ± 1.6 kcal/molRuscic 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 21st 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.