- InChI
- InChI=1S/C5H9NOS/c1-8(7)5-3-2-4-6/h2-3,5H2,1H3
- InChI Key
- XCDBAGVWCGHEFB-UHFFFAOYSA-N
- Formula
- C5H9NOS
- SMILES
- CS(=O)CCCC#N
- Molecular Weight1
- 131.20
- CAS
- 61121-65-1
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4924 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -75.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.669 | Crippen Calculated Property | |
| McVol | 104.910 | ml/mol | McGowan Calculated Property |
| Pc | 3731.66 | kPa | Joback Calculated Property |
| Inp | [1372.90; 1372.90] |
|
|
| Inp | 1372.90 | NIST | |
| Inp | 1372.90 | NIST | |
| Tboil | 567.92 | K | Relay (1.0) Calculated Property |
| Tc | 789.22 | K | Relay (1.0) Calculated Property |
| Tfus | 351.48 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [207.22; 254.20] | J/mol×K | [474.16; 673.54] |
|
| Cp,gas | 207.22 | J/mol×K | 474.16 | Joback Calculated Property |
| Cp,gas | 215.99 | J/mol×K | 507.39 | Joback Calculated Property |
| Cp,gas | 224.38 | J/mol×K | 540.62 | Joback Calculated Property |
| Cp,gas | 232.40 | J/mol×K | 573.85 | Joback Calculated Property |
| Cp,gas | 240.04 | J/mol×K | 607.08 | Joback Calculated Property |
| Cp,gas | 247.31 | J/mol×K | 640.31 | Joback Calculated Property |
| Cp,gas | 254.20 | J/mol×K | 673.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Methylsulfinyl)butanenitrile.
Sources
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