- InChI
- InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-2-1-3-7(4-6)10(12)13/h1-4H
- InChI Key
- BPIGGCBDZBMLCI-UHFFFAOYSA-N
- Formula
- C8H4N2O3S
- SMILES
-
O=C(N=C=S)c1cccc([N+](=O)[O-])
c1 - Molecular Weight1
- 208.19
- CAS
- 78225-78-2
- 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 | 177.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.12 | kJ/mol | Joback Calculated Property |
| log10WS | -3.21 | Crippen Calculated Property | |
| logPoct/wat | 1.838 | Crippen Calculated Property | |
| McVol | 136.540 | ml/mol | McGowan Calculated Property |
| Pc | 4041.50 | kPa | Joback Calculated Property |
| Tboil | 765.76 | K | Joback Calculated Property |
| Tc | 1053.07 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Nitrobenzoyl isothiocyanate.
Sources
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