- InChI
- InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3
- InChI Key
- HNBACGFGPNFPAF-UHFFFAOYSA-N
- Formula
- C7H11NO2S2
- SMILES
- COC(=O)C(CCSC)N=C=S
- Molecular Weight1
- 205.30
- CAS
- 21055-47-0
- 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 | 0.4278 | Relay (... Calculated Property | |
| ΔfG° | -62.34 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -194.54 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 71.18 | kJ/mol | Relay (... Calculated Property |
| IE | 8.56 | eV | Relay (... Calculated Property |
| log10WS | -1.69 | Relay (... Calculated Property | |
| logPoct/wat | 1.384 | Crippen Calculated Property | |
| McVol | 151.010 | ml/mol | McGowan Calculated Property |
| Pc | 3096.73 | kPa | Joback Calculated Property |
| Tboil | 525.50 | K | Relay (... Calculated Property |
| Tc | 737.24 | K | Relay (... Calculated Property |
| Tfus | 279.96 | K | Relay (... Calculated Property |
| Vc | 0.487 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
![Butric acid, 2-benzamido-4[(carboxymethyl)thio]-, dimethyl ester.](data:image/png;base64,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)
Find more compounds similar to Methyl 2-isothiocyanato-4-(methylthio)butyrate.
Sources
- Cheméo Relay (1.0)
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- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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