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].

Cyclopropynyl

Formula: CH(CC) (g)

CAS RN: 119178-99-3

ATcT ID: 119178-99-3*0

SMILES: [CH]1C#C1

InChI: InChI=1S/C3H/c1-2-3-1/h1H

InChIKey: BNZFPDMLDDZTCS-UHFFFAOYSA-N

Hills Formula: C3H1

2D Image:

Aliases: CH(CC); Cyclopropynyl; Cyclopropynylidyne; 2-Cyclopropyn-1-yl; cyc-C3H; HC(CC); CH(C~C)

Relative Molecular Mass: 37.0400 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
711.24	715.37	± 0.71	kJ/mol

3D Image of CH(CC) (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH(CC) (g)

The 20 contributors listed below account only for 70.2% of the provenance of Δ_fH° of CH(CC) (g).
A total of 55 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
21.3	3683.1	3 CH4 (g) → CH(CC) (g) + 11/2 H2 (g)	Δ_rH°(0 K) = 910.77 ± 1.5 kJ/mol	Klippenstein 2017
20.7	3687.14	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -12.15 ± 1.5 kJ/mol	Klippenstein 2017
2.9	3687.1	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -12 ± 4 kJ/mol	Costes 2009, est unc
2.9	3687.10	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -12.90 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
2.9	3687.2	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -11 ± 4 kJ/mol	Costes 2006, note unc
1.8	3687.3	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -13 ± 5 kJ/mol	Gu 2007
1.4	3679.5	CH(CC) (g) → [CCCH]+ (g)	Δ_rH°(0 K) = 9.226 ± 0.040 eV	Ruscic W1RO
1.4	3685.1	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 8.44 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
1.3	3677.6	CH(CC) (g) → 3 C (g) + H (g)	Δ_rH°(0 K) = 1637.17 ± 6 kJ/mol	Aguilera-Iparraguirre 2008, est unc
1.2	3687.12	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -14.1 ± 6 kJ/mol	Mebel 2007, est unc
1.2	3687.9	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -8.6 ± 6 kJ/mol	Kaiser 1996a, Ochsenfeld 1997, est unc
1.2	3687.11	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -11.7 ± 6 kJ/mol	Costes 2009, est unc
1.2	3684.11	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 1.99 ± 1 kcal/mol	Sancho-Garcia 2002, Wang 2007, Stanton 1995, Ochsenfeld 1997, est unc
1.2	3684.9	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 678 ± 350 cm-1	Wang 2007, est unc
1.2	3677.5	CH(CC) (g) → 3 C (g) + H (g)	Δ_rH°(0 K) = 391.93 ± 1.50 kcal/mol	Ruscic W1RO
1.1	3687.8	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -3.30 ± 1.50 kcal/mol	Parthiban 2001
1.1	3682.6	[CH(CC)]- (g) → 3 C (g) + H (g)	Δ_rH°(0 K) = 438.40 ± 1.50 kcal/mol	Ruscic W1RO
1.0	3684.1	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 12 ± 4 (×1.139) kJ/mol	Costes 2009, est unc
1.0	3677.2	CH(CC) (g) → 3 C (g) + H (g)	Δ_rH°(0 K) = 392.55 ± 1.60 kcal/mol	Ruscic G4
1.0	3687.5	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -4.01 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH(CC) (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
92.5	Cyclopropynyl anion	[CH(CC)]- (g)	518.36	521.35	± 0.76	kJ/mol	37.0406 ± 0.0024	136861-42-2*0
32.4	2-Propynylidyne	CCCH (g)	718.75	723.10	± 0.71	kJ/mol	37.0400 ± 0.0024	53590-28-6*0
30.8	2-Propynylidyne anion	[CCCH]- (g)	540.77	545.54	± 0.75	kJ/mol	37.0406 ± 0.0024	82893-67-2*0
26.6	2-Propyn-1-ylium-1-ylidene	[CCCH]+ (g)	1598.46	1602.84	± 0.90	kJ/mol	37.0395 ± 0.0024	75104-46-0*0
18.3	Cyclopropenyliumdiyl	[CH(CC)]+ (g)	1692.3	1695.2	± 1.8	kJ/mol	37.0395 ± 0.0024	127476-05-5*0
13.9	Acetylene cation	[HCCH]+ (g)	1328.88	1328.21	± 0.12	kJ/mol	26.0367 ± 0.0016	25641-79-6*0
13.9	Acetylene	HCCH (g)	228.86	228.30	± 0.12	kJ/mol	26.0373 ± 0.0016	74-86-2*0
13.2	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
13.2	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
13.2	Carbon cation	C+ (g)	1797.834	1803.432	± 0.039	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving CH(CC) (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
0.966	3680.1	[CH(CC)]- (g) → CH(CC) (g)	Δ_rH°(0 K) = 1.999 ± 0.003 eV	Sheehan 2008
0.221	3683.1	3 CH4 (g) → CH(CC) (g) + 11/2 H2 (g)	Δ_rH°(0 K) = 910.77 ± 1.5 kJ/mol	Klippenstein 2017
0.216	3687.14	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -12.15 ± 1.5 kJ/mol	Klippenstein 2017
0.210	3678.5	CH(CC) (g) → [CH(CC)]+ (g)	Δ_rH°(0 K) = 10.142 ± 0.040 eV	Ruscic W1RO
0.064	3679.5	CH(CC) (g) → [CCCH]+ (g)	Δ_rH°(0 K) = 9.226 ± 0.040 eV	Ruscic W1RO
0.063	3678.2	CH(CC) (g) → [CH(CC)]+ (g)	Δ_rH°(0 K) = 10.176 ± 0.073 eV	Ruscic G4
0.042	3685.1	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 8.44 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.039	3678.1	CH(CC) (g) → [CH(CC)]+ (g)	Δ_rH°(0 K) = 10.169 ± 0.093 eV	Ruscic G3X
0.038	3684.11	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 1.99 ± 1 kcal/mol	Sancho-Garcia 2002, Wang 2007, Stanton 1995, Ochsenfeld 1997, est unc
0.038	3684.9	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 678 ± 350 cm-1	Wang 2007, est unc
0.034	3678.3	CH(CC) (g) → [CH(CC)]+ (g)	Δ_rH°(0 K) = 10.208 ± 0.099 eV	Ruscic CBS-n
0.032	3684.1	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 12 ± 4 (×1.139) kJ/mol	Costes 2009, est unc
0.030	3687.2	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -11 ± 4 kJ/mol	Costes 2006, note unc
0.030	3687.1	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -12 ± 4 kJ/mol	Costes 2009, est unc
0.030	3687.10	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -12.90 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.027	3684.8	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 7.1 ± 5 kJ/mol	Kaiser 1996a, Ochsenfeld 1997, est unc
0.026	3684.7	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 1.88 ± 1.2 kcal/mol	Ruscic W1RO
0.022	3684.3	CH(CC) (g) → CCCH (g)	Δ_rH°(0 K) = 2.00 ± 1.3 kcal/mol	Ruscic G4
0.019	3687.3	C (g) + HCCH (g) → CH(CC) (g) + H (g)	Δ_rH°(0 K) = -13 ± 5 kJ/mol	Gu 2007
0.019	3679.2	CH(CC) (g) → [CCCH]+ (g)	Δ_rH°(0 K) = 9.199 ± 0.073 eV	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. 1.176 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.