- InChI
- InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
- InChI Key
- BWZCPICNIWWLFX-UHFFFAOYSA-N
- Formula
- C9H17NS
- SMILES
- CSCCCCCCCC#N
- Molecular Weight1
- 171.31
- 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.
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5863 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -53.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.20 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.214 | Crippen Calculated Property | |
| McVol | 155.400 | ml/mol | McGowan Calculated Property |
| Pc | 2289.32 | kPa | Joback Calculated Property |
| Inp | [1533.50; 1533.50] |
|
|
| Inp | 1533.50 | NIST | |
| Inp | 1533.50 | NIST | |
| Tboil | 560.33 | K | Relay (1.0) Calculated Property |
| Tc | 766.60 | K | Relay (1.0) Calculated Property |
| Tfus | 270.71 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.29; 486.72] | 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 | 3.13070e+01 | |||
| Coefficient B | 7.88010e-01 | |||
| Coefficient C | -3.94600e-04 | |||
| Coefficient D | 6.20000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 263.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 304.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 341.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 373.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 403.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 428.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 451.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 470.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 486.72 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 8-Methylthiooctanonitrile.
Sources
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