- InChI
- InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
- InChI Key
- SUVMJBTUFCVSAD-UHFFFAOYSA-N
- Formula
- C6H11NOS2
- SMILES
- CS(=O)CCCCN=C=S
- Molecular Weight1
- 177.29
- CAS
- 4478-93-7
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.4436 | Relay (1.0) Calculated Property | |
| ΔfG° | 93.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -36.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 83.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.248 | Crippen Calculated Property | |
| McVol | 135.350 | ml/mol | McGowan Calculated Property |
| Pc | 3517.91 | kPa | Joback Calculated Property |
| Inp | [1770.00; 1770.00] |
|
|
| Inp | 1770.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Tboil | 570.66 | K | Relay (1.0) Calculated Property |
| Tc | 811.54 | K | Relay (1.0) Calculated Property |
| Tfus | 363.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.465 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Sulforaphane.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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