- 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
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -84.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -208.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.15 | kJ/mol | Joback Calculated Property |
| log10WS | -0.84 | Crippen 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 | 497.04 | K | Joback Calculated Property |
| Tc | 693.88 | K | Joback Calculated Property |
| Tfus | 258.85 | K | Joback Calculated Property |
| Vc | 0.487 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.63; 301.03] | J/mol×K | [497.04; 693.88] |
|
| Cp,gas | 247.63 | J/mol×K | 497.04 | Joback Calculated Property |
| Cp,gas | 257.62 | J/mol×K | 529.85 | Joback Calculated Property |
| Cp,gas | 267.18 | J/mol×K | 562.65 | Joback Calculated Property |
| Cp,gas | 276.30 | J/mol×K | 595.46 | Joback Calculated Property |
| Cp,gas | 284.98 | J/mol×K | 628.27 | Joback Calculated Property |
| Cp,gas | 293.22 | J/mol×K | 661.08 | Joback Calculated Property |
| Cp,gas | 301.03 | J/mol×K | 693.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sulforaphane nitrile.
Sources
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