C4H3
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Species data
| Common Formula | C4H3 |
| Stoichiometric Formula | C4H3 |
| Name | 1-buten-3-ynyl |
| Mass | 51.02348 a.m.u |
| Charge | 0 |
| CAS | |
| Inchi | InChI=1S/C4H3/c1-3-4-2/h1-3H |
| InchiKey | GQMYNBIOBOYFNG-UHFFFAOYSA-N |
| State | Ground State
|
ISM Abundance
| log10 Abundance | Reference | Source Name | Source Type | Link |
|---|
Polarizability
| Evaluation | Definition | Value (Å3) | Method | Origin | Reference |
|---|---|---|---|---|---|
| total | 7.14 | Calculations | Private communication | (M06-2X/VQZ//MP2/VTZ, Gaussian 2009), JC Loison |
|
Definition: total Value (Å3): 7.14 Method: Calculations Origin: Private communication Reference: (M06-2X/VQZ//MP2/VTZ, Gaussian 2009), JC Loison |
Dipole moment
| Evaluation | Value (D) | Method | Origin | Reference |
|---|---|---|---|---|
| 0.53 | Calculations | Private communication | (MP2/VTZ Gaussian 2009), JC Loison |
|
Value (D):
0.53 Method: Calculations Origin: Private communication Reference: (MP2/VTZ Gaussian 2009), JC Loison |
Enthalpy of formation
| Evaluation | T (K) | Value (kJ.mol-1) | Method | Origin | Reference |
|---|---|---|---|---|---|
| 0 | 545.65 ±8 | Reviews and Evaluations | Database : Burcat | ||
| 298 | 543.104 ±8 | Reviews and Evaluations | Database : Burcat | ||
| 298 | 498 ±10 | Calculations | Bibliography | Wheeler, S.E. et al. ;2004;Journal of Chemical Physics;121,8800 |
|
T (K): 0
Value (kJ.mol-1) : 545.65 ±8 Method: Reviews and Evaluations Origin: Other database Reference: |
|
T (K): 298
Value (kJ.mol-1) : 543.104 ±8 Method: Reviews and Evaluations Origin: Other database Reference: |
|
T (K): 298
Value (kJ.mol-1) : 498 ±10 Method: Calculations Origin: Bibliography Reference: Wheeler, S.E. et al. ;2004;Journal of Chemical Physics;121,8800 |
Desorption energy
| Evaluation | Emean (K) | Emin (K) | Emax (K) | Pre-exponential factor (s-1) | Order factor | Method | Origin | Reference | Type of surface | Description |
|---|---|---|---|---|---|---|---|---|---|---|
| 4637 | 0 | 0 | 0.00E+0 | 1 | Estimation | Database : OSU | H2O | This binding energy was listed in the original OSU gas-grain code from Eric Herbst group in 2006. Energy of C4H2+H The pre-exponential factor is not given. It can be computed using the formula given in Hasegawa et al. (1992). |
|
Emean (K): 4637
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 C4H2+H 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
