HNCO
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Species data
Name | Isocyanic acid |
Common Formula | HNCO |
Mass | 43.00581 a.m.u |
Charge | 0 |
CAS | |
Inchi | InChI=1S/CHNO/c2-1-3/h2H |
InchiKey | OWIKHYCFFJSOEH-UHFFFAOYSA-N |
Electronic State | |
Excitation | Ground State |
ISM Abundance
log_{10} Abundance | Reference | Source Name | Source Type | Link |
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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 | Other database : Burcat | ||
298 | -118.6 ±0.37 | Reviews and Evaluations | Other 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:
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) | Pre-exponential 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 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. | |
2800 | 0 | 0 | 1.28E+12 | 0 | Measurements | Bibliography | Quan, D. et al. ;2010;Astrophysical Journal;725,2101-2109 | H2O | Pre-exponential factor is computed using Hasegawa et al. (1992) | |
2850 | 0 | 0 | 0.00E+0 | 1 | Estimation | Other database | H2O | This binding energy was listed in the original OSU gas-grain code from Eric Herbst group in 2006. Energy of OCN+H The pre-exponential 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
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): 2800
E _{min} (K): 0
E _{max} (K): 0
Pre-exponential factor (s^{-1}): 1.28E+12
Method: Measurements
Origin: Bibliography
Reference: Quan, D. et al. ;2010;Astrophysical Journal;725,2101-2109
Type of surface: H2O
Description: Pre-exponential factor is computed using Hasegawa et al. (1992)
Evaluation:
E_{mean} (K): 2850
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 OCN+H The pre-exponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992).
Evaluation:
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): 2800
E _{min} (K): 0
E _{max} (K): 0
Pre-exponential factor (s^{-1}): 1.28E+12
Method: Measurements
Origin: Bibliography
Reference: Quan, D. et al. ;2010;Astrophysical Journal;725,2101-2109
Type of surface: H2O
Description: Pre-exponential factor is computed using Hasegawa et al. (1992)
Evaluation:
E_{mean} (K): 2850
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 OCN+H The pre-exponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992).
Evaluation:
Diffusion energy
Evaluation | E (K) | Pre-exponential factor (cm^{2} s^{-1}) | Method | Origin | Reference | Substrate | Type of diffusion | Description |
---|---|---|---|---|---|---|---|---|
2946.8 | 8.10E-4 | 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 cm2s-1) as a function of temperature are listed in Table 3 of Mispelear et al. (2013) and are the following between1.1e-15 and 5e-13 for HNCO (for temperatures between 130 and 140 K). |
E (K): 2946.8
Pre-exponential factor (cm^{2} s^{-1}): 8.10E-4
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 cm2s-1) as a function of temperature are listed in Table 3 of Mispelear et al. (2013) and are the following between1.1e-15 and 5e-13 for HNCO (for temperatures between 130 and 140 K).
Evaluation:
Pre-exponential factor (cm^{2} s^{-1}): 8.10E-4
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 cm2s-1) as a function of temperature are listed in Table 3 of Mispelear et al. (2013) and are the following between1.1e-15 and 5e-13 for HNCO (for temperatures between 130 and 140 K).
Evaluation: