C2H3CHO

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Species data

Common Formula	C2H3CHO
Stoichiometric Formula	C3H4O
Name	2-Propenal
Mass	56.02621 a.m.u
Charge	0
CAS	107-02-8
Inchi	InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InchiKey	HGINCPLSRVDWNT-UHFFFAOYSA-N
State	Ground

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ISM Abundance

log₁₀ Abundance	Reference	Source Name	Source Type	Link

Polarizability

Evaluation	Definition	Value (Å³)	Method	Origin	Reference
	total	6.22	Calculation	Bibliography	Loison, J.-C. et al. ;2017;\mnras;470, 4075-4088

Definition: total Value (Å³): 6.22 Method: Calculation Origin: Bibliography Reference: Loison, J.-C. et al. ;2017;\mnras;470, 4075-4088

Dipole moment

Evaluation	Value (D)	Method	Origin	Reference
	3.36	Calculations	Bibliography	Loison, J.-C. et al. ;2017;\mnras;470, 4075-4088

Value (D): 3.36 Method: Calculations Origin: Bibliography Reference: Loison, J.-C. et al. ;2017;\mnras;470, 4075-4088

Enthalpy of formation

Evaluation	T (K)	Value (kJ.mol^-1)	Method	Origin	Reference
	0	-67	Calculations	Bibliography	Loison, J.-C. et al. ;2017;\mnras;470, 4075-4088

T (K): 0 Value (kJ.mol^-1) : -67 Method: Calculations Origin: Bibliography Reference: Loison, J.-C. et al. ;2017;\mnras;470, 4075-4088

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
	5400 ±1620	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.

E_mean (K): 5400 ±1620 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:

Diffusion energy

No data