- InChI
- InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3
- InChI Key
- MTKPIGBIMQONMN-UHFFFAOYSA-N
- Formula
- C10H11NO2S
- SMILES
- COc1ccc(CN=C=S)cc1OC
- Molecular Weight1
- 209.26
- CAS
- 14596-50-0
- 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).
- 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 | -16.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.71 | kJ/mol | Joback Calculated Property |
| log10WS | -2.94 | Crippen Calculated Property | |
| logPoct/wat | 2.307 | Crippen Calculated Property | |
| McVol | 157.470 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Tboil | 655.63 | K | Joback Calculated Property |
| Tc | 897.88 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Dimethoxybenzyl isothiocyanate.
Sources
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