- InChI
- InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
- InChI Key
- HBVIMVJTUQNSEP-UHFFFAOYSA-N
- Formula
- C7H13NS2
- SMILES
- CSCCCCCC(S)=NO
- Molecular Weight1
- 175.31
- CAS
- 4430-42-6
- Other Names
-
- 5-(Methylthio)pentyl isothiocyanate
- ΔfH°gas : Enthalpy of formation 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -187.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.80 | kJ/mol | Joback Calculated Property |
| log10WS | -2.02 | Crippen Calculated Property | |
| logPoct/wat | 2.627 | Crippen Calculated Property | |
| McVol | 153.740 | ml/mol | McGowan Calculated Property |
| Pc | 3028.94 | kPa | Joback Calculated Property |
| Inp | [1503.00; 1554.00] |
|
|
| Inp | 1554.00 | NIST | |
| Inp | 1552.80 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1535.00 | NIST | |
| Inp | 1524.00 | NIST | |
| Inp | 1552.80 | NIST | |
| I | 2242.00 | NIST | |
| Tboil | 659.94 | K | Joback Calculated Property |
| Tc | 873.51 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to berteroin.
Sources
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