- InChI
- InChI=1S/C9H12N2O2S2/c1-7-3-5-8(6-4-7)15(12,13)11-9(10)14-2/h3-6H,1-2H3,(H2,10,11)
- InChI Key
- ZWAMEGGTEJHAOT-UHFFFAOYSA-N
- Formula
- C9H12N2O2S2
- SMILES
- CSC(N)=NS(=O)(=O)c1ccc(C)cc1
- Molecular Weight1
- 244.33
- CAS
- 2651-16-3
- Other Names
-
- Isothiourea, 2-methyl-3-(4-methylphenylsulfonyl)-
- S-methyl-N'-tosylisothiourea
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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 | 0.6379 | Relay (1.0) Calculated Property | |
| ΔfG° | 46.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -238.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 89.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.361 | Crippen Calculated Property | |
| McVol | 174.010 | ml/mol | McGowan Calculated Property |
| Pc | 3731.66 | kPa | Joback Calculated Property |
| Tboil | 597.74 | K | Relay (1.0) Calculated Property |
| Tc | 855.59 | K | Relay (1.0) Calculated Property |
| Tfus | 402.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.593 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 31.20 | kJ/mol | 401.20 | NIST |
Similar Compounds
![N-[(e)-(dimethylamino)methylidene]-4-methylbenzenesulfonamide.](data:image/png;base64,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)
Find more compounds similar to Methyl N'-tosylcarbamimidothioate.
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
- Joback Method
- McGowan Method
- NIST Webbook
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