CH3CN

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Species data

Common Formula	CH3CN
Stoichiometric Formula	C2H3N
Name	Acetonitrile
Mass	41.02655 a.m.u
Charge	0
CAS	75-05-8
Inchi	InChI=1S/C2H3N/c1-2-3/h1H3
InchiKey	WEVYAHXRMPXWCK-UHFFFAOYSA-N
State	Ground State

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KIDA CH3CN

ISM Abundance

log₁₀ Abundance	Reference	Source Name	Source Type	Link

Polarizability

Evaluation	Definition	Value (Å³)	Method	Origin	Reference
	total	4.48	Measurements	Bibliography	Lide, D. R.. ;2000;

Definition: total Value (Å³): 4.48 Method: Measurements Origin: Bibliography Reference: Lide, D. R.. ;2000;

Dipole moment

Evaluation	Value (D)	Method	Origin	Reference
	3.92519	Measurements	Bibliography	Lide, D. R.. ;2004;

Value (D): 3.92519 Method: Measurements Origin: Bibliography Reference: Lide, D. R.. ;2004;

Enthalpy of formation

Evaluation	T (K)	Value (kJ.mol^-1)	Method	Origin	Reference
	0	81.09 ±0.37	Reviews and Evaluations	Database : Burcat
	298	74.04 ±0.37	Reviews and Evaluations	Database : Burcat
	298	64.4	Measurements	Database : CCCBDB (http://cccbdb.nist.gov/)
	0	71.5	Measurements	Database : CCCBDB (http://cccbdb.nist.gov/)

T (K): 0 Value (kJ.mol^-1) : 81.09 ±0.37 Method: Reviews and Evaluations Origin: Other database Reference:
T (K): 298 Value (kJ.mol^-1) : 74.04 ±0.37 Method: Reviews and Evaluations Origin: Other database Reference:
T (K): 298 Value (kJ.mol^-1) : 64.4 Method: Measurements Origin: Other database Reference:
T (K): 0 Value (kJ.mol^-1) : 71.5 Method: Measurements Origin: Other database Reference:

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
	4680 ±1404	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.
	6253			2.37E+17	1	Reviews and Evaluations	Bibliography	Minissale, Marco et al. ;2022;ACS Earth and Space Chemistry;,	Compact Amorphous Solid Water	Uncertainties are discussed in Minissale et al. (2022)
	4954			2.73E+17	1	Reviews and Evaluations	Bibliography	Minissale, Marco et al. ;2022;ACS Earth and Space Chemistry;,	Graphite	Uncertainties are discussed in Minissale et al. (2022)
	4680	0	0	0.00E+0	1	Estimation	Database : OSU		H2O	This value was deduced from Collings et al. (2004). This binding energy was listed in the original OSU gas-grain code from Eric Herbst group in 2006. The pre-exponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992).

E_mean (K): 4680 ±1404 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): 6253 E _min (K): E _max (K): Pre-exponential factor (s^-1): 2.37E+17 Method: Reviews and Evaluations Origin: Bibliography Reference: Minissale, Marco et al. ;2022;ACS Earth and Space Chemistry;, Type of surface: Compact Amorphous Solid Water Description: Uncertainties are discussed in Minissale et al. (2022) Evaluation:
E_mean (K): 4954 E _min (K): E _max (K): Pre-exponential factor (s^-1): 2.73E+17 Method: Reviews and Evaluations Origin: Bibliography Reference: Minissale, Marco et al. ;2022;ACS Earth and Space Chemistry;, Type of surface: Graphite Description: Uncertainties are discussed in Minissale et al. (2022) Evaluation:
E_mean (K): 4680 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 value was deduced from Collings et al. (2004). This binding energy was listed in the original OSU gas-grain code from Eric Herbst group in 2006. 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