- InChI
- InChI=1S/C4H5/c1-3-4-2/h1H2,2H3
- InChI Key
- LSOBPYSQSPIQJF-UHFFFAOYSA-N
- Formula
- C4H5
- SMILES
- [CH2]C#CC
- Molecular Weight1
- 53.08
- CAS
- 82252-88-8
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°(+) ion : Enthalpy of formation of positive ion at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1899 | Relay (1.0) Calculated Property | |
| ΔfG° | 237.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 225.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°(+) ion | 1050.00 | kJ/mol | NIST |
| ΔfusH° | 10.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 29.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | NIST |
| logPoct/wat | 0.844 | Crippen Calculated Property | |
| McVol | 56.470 | ml/mol | McGowan Calculated Property |
| Pc | 5116.65 | kPa | Joback Calculated Property |
| Tboil | 317.72 | K | Relay (1.0) Calculated Property |
| Tc | 486.26 | K | Relay (1.0) Calculated Property |
| Tfus | 184.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.219 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [67.92; 148.44] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.59900e+00 | |||
| Coefficient B | 3.37120e-01 | |||
| Coefficient C | -3.09060e-04 | |||
| Coefficient D | 1.23980e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 67.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 82.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 94.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 105.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 113.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 121.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 128.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 134.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 141.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 148.44 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to But-2-yn-1-yl radical.
Sources
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