- InChI
- InChI=1S/C9H9ClO2S/c1-12-9(11)6-3-4-8(13-2)7(10)5-6/h3-5H,1-2H3
- InChI Key
- RKEOCHLSEHNYMF-UHFFFAOYSA-N
- Formula
- C9H9ClO2S
- SMILES
- COC(=O)c1ccc(SC)c(Cl)c1
- Molecular Weight1
- 216.69
- CAS
- 105442-23-7
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| PAff | 856.30 | kJ/mol | NIST |
| BasG | 825.40 | kJ/mol | NIST |
| ΔfG° | -94.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -234.17 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.59 | kJ/mol | Joback Calculated Property |
| log10WS | -3.14 | Crippen Calculated Property | |
| logPoct/wat | 2.849 | Crippen Calculated Property | |
| McVol | 149.940 | ml/mol | McGowan Calculated Property |
| Pc | 3246.73 | kPa | Joback Calculated Property |
| Tboil | 624.46 | K | Joback Calculated Property |
| Tc | 866.16 | K | Joback Calculated Property |
| Tfus | 379.13 | K | Joback Calculated Property |
| Vc | 0.558 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [325.41; 382.11] | J/mol×K | [624.46; 866.16] | 
|
| Cp,gas | 325.41 | J/mol×K | 624.46 | Joback Calculated Property |
| Cp,gas | 336.78 | J/mol×K | 664.74 | Joback Calculated Property |
| Cp,gas | 347.39 | J/mol×K | 705.03 | Joback Calculated Property |
| Cp,gas | 357.23 | J/mol×K | 745.31 | Joback Calculated Property |
| Cp,gas | 366.30 | J/mol×K | 785.59 | Joback Calculated Property |
| Cp,gas | 374.59 | J/mol×K | 825.87 | Joback Calculated Property |
| Cp,gas | 382.11 | J/mol×K | 866.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Cl-4-CH3S-C6H3-COOCH3.
Sources
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