- InChI
- InChI=1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3
- InChI Key
- FGYQUFZANKOISC-UHFFFAOYSA-N
- Formula
- C6H11NOS
- SMILES
- CS(=O)CCCCC#N
- Molecular Weight1
- 145.22
- CAS
- 61121-66-2
- Other Names
-
- 5-(Methylsulfinyl)pentanenitrile
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5311 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -99.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.13 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.059 | Crippen Calculated Property | |
| McVol | 119.000 | ml/mol | McGowan Calculated Property |
| Pc | 3329.68 | kPa | Joback Calculated Property |
| Inp | [1520.00; 1520.00] |
|
|
| Inp | 1520.00 | NIST | |
| Inp | 1520.00 | NIST | |
| Tboil | 574.56 | K | Relay (1.0) Calculated Property |
| Tc | 811.78 | K | Relay (1.0) Calculated Property |
| Tfus | 350.32 | 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 | [167.40; 353.26] | 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 | 4.08540e+01 | |||
| Coefficient B | 5.22610e-01 | |||
| Coefficient C | -2.18700e-04 | |||
| Coefficient D | 8.50000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 198.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 227.36 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 276.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 314.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 330.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 343.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 353.26 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Sulforaphane nitrile.
Sources
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