CH2CCH

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Species data

Common Formula	CH2CCH
Stoichiometric Formula	C3H3
Name	Propargyl radical
Mass	39.02348 a.m.u
Charge	0
CAS	2932-78-7
Inchi	InChI=1S/C3H3/c1-3-2/h1H,2H2
InchiKey	DITHIFQMPPCBCU-UHFFFAOYSA-N
State	Ground State

Search all reactions with CH2CCH

KIDA CH2CCH

ISM Abundance

log₁₀ Abundance	Reference	Source Name	Source Type	Link

Polarizability

Evaluation	Definition	Value (Å³)	Method	Origin	Reference
	total	5.062	Calculations	Database : NIST COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE

Definition: total Value (Å³): 5.062 Method: Calculations Origin: Database : NIST COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE Reference:

Dipole moment

Evaluation	Value (D)	Method	Origin	Reference
	-0.073	Calculations	Database : NIST COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE

Value (D): -0.073 Method: Calculations Origin: Database : NIST COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE Reference:

Enthalpy of formation

Evaluation	T (K)	Value (kJ.mol^-1)	Method	Origin	Reference
	0	352.384 ±8	Reviews and Evaluations	Database : Burcat
	298	348.427 ±8	Reviews and Evaluations	Database : Burcat
	298	339 ±4	Measurements	Database : CCCBDB (http://cccbdb.nist.gov/)
	298	352 ±4	Calculations	Bibliography	Vazquez, J. et al. ;2009;The journal of physical chemistry. A;113, 12447

T (K): 0 Value (kJ.mol^-1) : 352.384 ±8 Method: Reviews and Evaluations Origin: Other database Reference:
T (K): 298 Value (kJ.mol^-1) : 348.427 ±8 Method: Reviews and Evaluations Origin: Other database Reference:
T (K): 298 Value (kJ.mol^-1) : 339 ±4 Method: Measurements Origin: Other database Reference:
T (K): 298 Value (kJ.mol^-1) : 352 ±4 Method: Calculations Origin: Bibliography Reference: Vazquez, J. et al. ;2009;The journal of physical chemistry. A;113, 12447

Desorption energy

Evaluation	E_mean (K)	E_min (K)	E_max (K)	Pre-exponential factor (s^-1)	Order factor	Method	Origin	Reference	Type of surface	Description
	3300 ±990	0	0	0.00E+0	1	Calculations	Bibliography	Wakelam, V. et al. ;2017;ArXiv e-prints;,	H2O	To estimate the unknown binding energies (for most of the radicals for example), we have developed a model founded on the stabilization energy of the complex between the various species and one water molecule. Then, we assume that the binding energy of the species with ASW is proportional to the energy of interaction between this species and one water molecule. To determine the proportionality coefficients, we fit the dependency of the experimental binding energies versus the calculated energies of the complexes for 16 stable molecules. Uncertainties in ED is estimated to be 30%. The preexponential factor is to be computed using the Hasegawa et al. (1992) approximation.
	3837	0	0	0.00E+0	1	Estimation	Database : OSU		H2O	This binding energy was listed in the original OSU gas-grain code from Eric Herbst group in 2006. Energy of C3H2+H The pre-exponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992).

E_mean (K): 3300 ±990 E _min (K): 0 E _max (K): 0 Pre-exponential factor (s^-1): 0.00E+0 Method: Calculations Origin: Bibliography Reference: Wakelam, V. et al. ;2017;ArXiv e-prints;, Type of surface: H2O Description: To estimate the unknown binding energies (for most of the radicals for example), we have developed a model founded on the stabilization energy of the complex between the various species and one water molecule. Then, we assume that the binding energy of the species with ASW is proportional to the energy of interaction between this species and one water molecule. To determine the proportionality coefficients, we fit the dependency of the experimental binding energies versus the calculated energies of the complexes for 16 stable molecules. Uncertainties in ED is estimated to be 30%. The preexponential factor is to be computed using the Hasegawa et al. (1992) approximation. Evaluation:
E_mean (K): 3837 E _min (K): 0 E _max (K): 0 Pre-exponential factor (s^-1): 0.00E+0 Method: Estimation Origin: Other database Reference: Type of surface: H2O Description: This binding energy was listed in the original OSU gas-grain code from Eric Herbst group in 2006. Energy of C3H2+H The pre-exponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992). Evaluation:

Diffusion energy

No data