CH3CN

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

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KIDA CH3CN

ISM Abundance
log10 Abundance Reference Source Name Source Type Link
Polarizability
Definition: total
Value 3): 4.48
Method: Measurements
Origin: Bibliography
Reference: Lide, D. R.. ;2000;
Dipole moment
Value (D): 3.92519
Method: Measurements
Origin: Bibliography
Reference: Lide, D. R.. ;2004;
Enthalpy of formation
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
Emean (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:
Emean (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