- InChI
- InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
- InChI Key
- GOWGDPFDGIPFIK-UHFFFAOYSA-N
- Formula
- C4H5NO2S
- SMILES
- COC(=O)CN=C=S
- Molecular Weight1
- 131.16
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -151.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 59.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.262 | Crippen Calculated Property | |
| McVol | 92.390 | ml/mol | McGowan Calculated Property |
| Pc | 4031.24 | kPa | Joback Calculated Property |
| Tboil | 462.73 | K | Relay (1.0) Calculated Property |
| Tfus | 272.32 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Similar Compounds
Find more compounds similar to Methyl 2-isothiocyanatoacetate.
Sources
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