- InChI
- InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
- InChI Key
- UQGNSVPCBCFZCE-UHFFFAOYSA-N
- Formula
- C9H10O2S
- SMILES
- COC(=O)c1ccc(SC)cc1
- Molecular Weight1
- 182.24
- CAS
- 3795-79-7
- Other Names
-
- 4-CH3S-C6H4-COOCH3
- 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).
- 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 |
|---|---|---|---|
| PAff | 864.30 | kJ/mol | NIST |
| BasG | 833.30 | kJ/mol | NIST |
| ΔfG° | -73.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -206.96 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.54 | kJ/mol | Joback Calculated Property |
| log10WS | -2.46 | Crippen Calculated Property | |
| logPoct/wat | 2.195 | Crippen Calculated Property | |
| McVol | 137.700 | ml/mol | McGowan Calculated Property |
| Pc | 3448.03 | kPa | Joback Calculated Property |
| Inp | [1578.00; 1610.00] |
|
|
| Inp | 1610.00 | NIST | |
| Inp | 1578.00 | NIST | |
| Inp | 1580.70 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1580.70 | NIST | |
| Tboil | 582.05 | K | Joback Calculated Property |
| Tc | 819.33 | K | Joback Calculated Property |
| Tfus | 336.69 | K | Joback Calculated Property |
| Vc | 0.509 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.44; 366.72] | J/mol×K | [582.05; 819.33] |
|
| Cp,gas | 303.44 | J/mol×K | 582.05 | Joback Calculated Property |
| Cp,gas | 315.94 | J/mol×K | 621.60 | Joback Calculated Property |
| Cp,gas | 327.66 | J/mol×K | 661.14 | Joback Calculated Property |
| Cp,gas | 338.59 | J/mol×K | 700.69 | Joback Calculated Property |
| Cp,gas | 348.75 | J/mol×K | 740.23 | Joback Calculated Property |
| Cp,gas | 358.12 | J/mol×K | 779.78 | Joback Calculated Property |
| Cp,gas | 366.72 | J/mol×K | 819.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Mercaptobenzoic acid, S-methyl-, methyl ester.
Sources
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