- InChI
- InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
- InChI Key
- XIAZBEQOUOVUEY-UHFFFAOYSA-N
- Formula
- C11H11NO2S
- SMILES
- COC(=O)C(Cc1ccccc1)N=C=S
- Molecular Weight1
- 221.28
- CAS
- 68521-58-4
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4474 | Relay (1.0) Calculated Property | |
| ΔfG° | 68.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -70.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 81.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.873 | Crippen Calculated Property | |
| McVol | 167.260 | ml/mol | McGowan Calculated Property |
| Pc | 2868.87 | kPa | Joback Calculated Property |
| Tboil | 549.55 | K | Relay (1.0) Calculated Property |
| Tc | 780.23 | K | Relay (1.0) Calculated Property |
| Tfus | 288.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.559 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![2-([(Dimethylamino)methylene]amino)-3-(3-chloro-4-methyloxy-phenyl)propanoic acid, methyl ester.](data:image/png;base64,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)
Find more compounds similar to Methyl 2-isothiocyanato-3-phenylpropionate.
Sources
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- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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