- InChI
- InChI=1S/C6H7NOS/c1-2-6-5(3-8)7-4-9-6/h2,4,8H,1,3H2
- InChI Key
- UVTASNFUHZAQKK-UHFFFAOYSA-N
- Formula
- C6H7NOS
- SMILES
- C=Cc1scnc1CO
- Molecular Weight1
- 141.19
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.5857 | Relay (1.0) Calculated Property | |
| ΔfG° | 95.46 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 76.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.278 | Crippen Calculated Property | |
| McVol | 103.840 | ml/mol | McGowan Calculated Property |
| Pc | 4801.79 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1420.00 | NIST | |
| Tboil | 520.40 | K | Relay (1.0) Calculated Property |
| Tc | 772.36 | K | Relay (1.0) Calculated Property |
| Tfus | 299.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.353 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clomethiazole M (des-Cl, di-OH, -H2O).
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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