- InChI
- InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
- InChI Key
- BAQGCWNPCFABAY-UHFFFAOYSA-N
- Formula
- C8H8O2S
- SMILES
- COC(=O)c1ccccc1S
- Molecular Weight1
- 168.21
- CAS
- 4892-02-8
- 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 |
|---|---|---|---|
| ΔfG° | -85.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -189.71 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.23 | kJ/mol | Joback Calculated Property |
| log10WS | -2.23 | Crippen Calculated Property | |
| logPoct/wat | 1.762 | Crippen Calculated Property | |
| McVol | 123.610 | ml/mol | McGowan Calculated Property |
| Pc | 4109.14 | kPa | Joback Calculated Property |
| Tboil | 553.25 | K | Joback Calculated Property |
| Tc | 796.12 | K | Joback Calculated Property |
| Tfus | 327.48 | K | Joback Calculated Property |
| Vc | 0.454 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [256.77; 314.07] | J/mol×K | [553.25; 796.12] | 
|
| Cp,gas | 256.77 | J/mol×K | 553.25 | Joback Calculated Property |
| Cp,gas | 268.10 | J/mol×K | 593.73 | Joback Calculated Property |
| Cp,gas | 278.70 | J/mol×K | 634.21 | Joback Calculated Property |
| Cp,gas | 288.59 | J/mol×K | 674.68 | Joback Calculated Property |
| Cp,gas | 297.78 | J/mol×K | 715.16 | Joback Calculated Property |
| Cp,gas | 306.27 | J/mol×K | 755.64 | Joback Calculated Property |
| Cp,gas | 314.07 | J/mol×K | 796.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, o-mercapto-, methyl ester.
Sources
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