- InChI
- InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
- InChI Key
- UVVSPZKAEJHDCY-UHFFFAOYSA-N
- Formula
- C8H5NO2S
- SMILES
- S=C=Nc1ccc2c(c1)OCO2
- Molecular Weight1
- 179.20
- CAS
- 113504-93-1
- 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 | 118.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.68 | kJ/mol | Joback Calculated Property |
| log10WS | -2.60 | Crippen Calculated Property | |
| logPoct/wat | 2.150 | Crippen Calculated Property | |
| McVol | 118.430 | ml/mol | McGowan Calculated Property |
| Pc | 4339.67 | kPa | Joback Calculated Property |
| Tboil | 630.34 | K | Joback Calculated Property |
| Tc | 903.71 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Methylenedioxyphenyl isothiocyanate.
Sources
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