- InChI
- InChI=1S/C16H15ClO2S/c1-20-14-8-6-13(7-9-14)16(18)19-11-10-12-4-2-3-5-15(12)17/h2-9H,10-11H2,1H3
- InChI Key
- LSAHCSSANLGVFJ-UHFFFAOYSA-N
- Formula
- C16H15ClO2S
- SMILES
- CSc1ccc(C(=O)OCCc2ccccc2Cl)cc1
- Molecular Weight1
- 306.81
- 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 |
|---|---|---|---|
| ΔfG° | 76.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -142.12 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.44 | kJ/mol | Joback Calculated Property |
| log10WS | -5.18 | Crippen Calculated Property | |
| logPoct/wat | 4.461 | Crippen Calculated Property | |
| McVol | 224.810 | ml/mol | McGowan Calculated Property |
| Pc | 2276.24 | kPa | Joback Calculated Property |
| Inp | [2588.00; 2588.00] |
|
|
| Inp | 2588.00 | NIST | |
| Inp | 2588.00 | NIST | |
| Tboil | 811.30 | K | Joback Calculated Property |
| Tc | 1062.43 | K | Joback Calculated Property |
| Tfus | 484.44 | K | Joback Calculated Property |
| Vc | 0.843 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [593.82; 655.25] | J/mol×K | [811.30; 1062.43] |
|
| Cp,gas | 593.82 | J/mol×K | 811.30 | Joback Calculated Property |
| Cp,gas | 607.20 | J/mol×K | 853.15 | Joback Calculated Property |
| Cp,gas | 619.26 | J/mol×K | 895.01 | Joback Calculated Property |
| Cp,gas | 630.06 | J/mol×K | 936.86 | Joback Calculated Property |
| Cp,gas | 639.62 | J/mol×K | 978.72 | Joback Calculated Property |
| Cp,gas | 648.01 | J/mol×K | 1020.57 | Joback Calculated Property |
| Cp,gas | 655.25 | J/mol×K | 1062.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Methylthio)benzoic acid, 2-(2-chlorophenethyl) ester.
Sources
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