- InChI
- InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
- InChI Key
- MLOJHUCMCKBDLV-UHFFFAOYSA-N
- Formula
- C10H9NO2S
- SMILES
- CCOC(=O)c1ccc(N=C=S)cc1
- Molecular Weight1
- 207.25
- CAS
- 1205-06-7
- Other Names
-
- Phenylisothiocyanate, 4-ethoxycarbonyl
- ethyl 4-isothiocyanatobenzoate
- 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 | 14.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.39 | kJ/mol | Joback Calculated Property |
| log10WS | -3.05 | Crippen Calculated Property | |
| logPoct/wat | 2.598 | Crippen Calculated Property | |
| McVol | 153.170 | ml/mol | McGowan Calculated Property |
| Pc | 3107.10 | kPa | Joback Calculated Property |
| Tboil | 682.10 | K | Joback Calculated Property |
| Tc | 933.38 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-isothiocyanato-, ethyl ester.
Sources
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