- InChI
- InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3
- InChI Key
- JPWPMBYFDCHLKL-UHFFFAOYSA-N
- Formula
- C5H9NS
- SMILES
- CSCCCC#N
- Molecular Weight1
- 115.20
- Other Names
-
- 3-(Methylthio)propyl cyanide
- 4-Methylthio butanenitrile
- 4-Methylthiobutyl nitrile
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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 | 0.4290 | Relay (1.0) Calculated Property | |
| ΔfH°gas | 44.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.58 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.653 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
| Pc | 3435.91 | kPa | Joback Calculated Property |
| Inp | [1027.00; 1061.00] |
|
|
| Inp | 1061.00 | NIST | |
| Inp | 1051.00 | NIST | |
| Inp | 1027.00 | NIST | |
| I | [1733.00; 1806.00] |
|
|
| I | 1806.00 | NIST | |
| I | 1733.00 | NIST | |
| Tboil | 508.36 | K | Relay (1.0) Calculated Property |
| Tc | 716.79 | K | Relay (1.0) Calculated Property |
| Tfus | 214.58 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Ionization energy, 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 | [192.75; 238.43] | J/mol×K | [484.66; 698.19] |
|
| Cp,gas | 192.75 | J/mol×K | 484.66 | Joback Calculated Property |
| Cp,gas | 201.33 | J/mol×K | 520.25 | Joback Calculated Property |
| Cp,gas | 209.52 | J/mol×K | 555.84 | Joback Calculated Property |
| Cp,gas | 217.32 | J/mol×K | 591.43 | Joback Calculated Property |
| Cp,gas | 224.73 | J/mol×K | 627.01 | Joback Calculated Property |
| Cp,gas | 231.77 | J/mol×K | 662.60 | Joback Calculated Property |
| Cp,gas | 238.43 | J/mol×K | 698.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanenitrile, 4-(methylthio)-.
Sources
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