- InChI
- InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)
- InChI Key
- RBEFRYQKJYMLCC-UHFFFAOYSA-N
- Formula
- C8H5NO2S
- SMILES
- O=C(O)c1ccc(N=C=S)cc1
- Molecular Weight1
- 179.20
- CAS
- 2131-62-6
- 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 | 35.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.21 | kJ/mol | Joback Calculated Property |
| log10WS | -2.45 | Crippen Calculated Property | |
| logPoct/wat | 2.119 | Crippen Calculated Property | |
| McVol | 124.990 | ml/mol | McGowan Calculated Property |
| Pc | 4486.22 | kPa | Joback Calculated Property |
| Tboil | 706.10 | K | Joback Calculated Property |
| Tc | 948.49 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-isothiocyanato-.
Sources
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