- InChI
- InChI=1S/C13H18O2S/c1-9(2)15-13(14)11-6-5-7-12(8-11)16-10(3)4/h5-10H,1-4H3
- InChI Key
- PFNXMWHIBDDMBH-UHFFFAOYSA-N
- Formula
- C13H18O2S
- SMILES
- CC(C)OC(=O)c1cccc(SC(C)C)c1
- Molecular Weight1
- 238.35
- 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° | -44.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -300.08 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.67 | kJ/mol | Joback Calculated Property |
| log10WS | -4.36 | Crippen Calculated Property | |
| logPoct/wat | 3.752 | Crippen Calculated Property | |
| McVol | 194.060 | ml/mol | McGowan Calculated Property |
| Pc | 2331.52 | kPa | Joback Calculated Property |
| Inp | [1704.00; 1704.00] |
|
|
| Inp | 1704.00 | NIST | |
| Inp | 1704.00 | NIST | |
| Tboil | 672.69 | K | Joback Calculated Property |
| Tc | 901.16 | K | Joback Calculated Property |
| Tfus | 351.77 | K | Joback Calculated Property |
| Vc | 0.722 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [500.34; 580.37] | J/mol×K | [672.69; 901.16] |
|
| Cp,gas | 500.34 | J/mol×K | 672.69 | Joback Calculated Property |
| Cp,gas | 516.33 | J/mol×K | 710.77 | Joback Calculated Property |
| Cp,gas | 531.24 | J/mol×K | 748.85 | Joback Calculated Property |
| Cp,gas | 545.08 | J/mol×K | 786.92 | Joback Calculated Property |
| Cp,gas | 557.87 | J/mol×K | 825.00 | Joback Calculated Property |
| Cp,gas | 569.62 | J/mol×K | 863.08 | Joback Calculated Property |
| Cp,gas | 580.37 | J/mol×K | 901.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(isopropylthio)-, isopropyl ester.
Sources
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