HNCO
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Species data
Common Formula  HNCO 
Stoichiometric Formula  CHNO 
Name  Isocyanic acid 
Mass  43.00581 a.m.u 
Charge  0 
CAS  
Inchi  InChI=1S/CHNO/c213/h2H 
InchiKey  OWIKHYCFFJSOEHUHFFFAOYSAN 
State  Ground State

ISM Abundance
log_{10} Abundance  Reference  Source Name  Source Type  Link 

Polarizability
No data
Dipole moment
No data
Enthalpy of formation
Evaluation  T (K)  Value (kJ.mol^{1})  Method  Origin  Reference 

0  119.05 ±0.37  Reviews and Evaluations  Database : Burcat  
298  118.6 ±0.37  Reviews and Evaluations  Database : Burcat 
T (K): 0
Value (kJ.mol^{1}) : 119.05 ±0.37 Method: Reviews and Evaluations Origin: Other database Reference: 
T (K): 298
Value (kJ.mol^{1}) : 118.6 ±0.37 Method: Reviews and Evaluations Origin: Other database Reference: 
Desorption energy
Evaluation  E_{mean} (K)  E_{min} (K)  E_{max} (K)  Preexponential factor (s^{1})  Order factor  Method  Origin  Reference  Type of surface  Description 

4400 ±1320  0  0  0.00E+0  1  Calculations  Bibliography  Wakelam, V. et al. ;2017;ArXiv eprints;,  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.  
2800  0  0  1.28E+12  0  Measurements  Bibliography  Quan, D. et al. ;2010;Astrophysical Journal;725,21012109  H2O  Preexponential factor is computed using Hasegawa et al. (1992)  
2850  0  0  0.00E+0  1  Estimation  Database : OSU  H2O  This binding energy was listed in the original OSU gasgrain code from Eric Herbst group in 2006. Energy of OCN+H The preexponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992). 
E_{mean} (K): 4400 ±1320
E _{min} (K): 0 E _{max} (K): 0 Preexponential factor (s^{1}): 0.00E+0 Method: Calculations Origin: Bibliography Reference: Wakelam, V. et al. ;2017;ArXiv eprints;, 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): 2800
E _{min} (K): 0 E _{max} (K): 0 Preexponential factor (s^{1}): 1.28E+12 Method: Measurements Origin: Bibliography Reference: Quan, D. et al. ;2010;Astrophysical Journal;725,21012109 Type of surface: H2O Description: Preexponential factor is computed using Hasegawa et al. (1992) Evaluation: 
E_{mean} (K): 2850
E _{min} (K): 0 E _{max} (K): 0 Preexponential 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 gasgrain code from Eric Herbst group in 2006. Energy of OCN+H The preexponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992). Evaluation: 
Diffusion energy
Evaluation  E (K)  Preexponential factor (cm^{2} s^{1})  Method  Origin  Reference  Substrate  Type of diffusion  Description 

2946.8  8.10E4  Measurements  Bibliography  Mispelaer, F. et al. ;2013;Astronomy & Astrophysics;555, A13  H2O ice / Amorphous  surface  These data have been obtained by fitting experimental diffusion rates. The diffusion rates (in cm2s1) as a function of temperature are listed in Table 3 of Mispelear et al. (2013) and are the following between1.1e15 and 5e13 for HNCO (for temperatures between 130 and 140 K). 
E (K): 2946.8
Preexponential factor (cm^{2} s^{1}): 8.10E4 Method: Measurements Origin: Bibliography Reference: Mispelaer, F. et al. ;2013;Astronomy & Astrophysics;555, A13 Substrate: H2O ice / Amorphous Type of diffusion: surface Description: These data have been obtained by fitting experimental diffusion rates. The diffusion rates (in cm2s1) as a function of temperature are listed in Table 3 of Mispelear et al. (2013) and are the following between1.1e15 and 5e13 for HNCO (for temperatures between 130 and 140 K). Evaluation: 