- InChI
- InChI=1S/C11H14O2S/c1-8(2)14-10-7-5-4-6-9(10)11(12)13-3/h4-8H,1-3H3
- InChI Key
- PYOGZXOVBWKXFK-UHFFFAOYSA-N
- Formula
- C11H14O2S
- SMILES
- COC(=O)c1ccccc1SC(C)C
- Molecular Weight1
- 210.29
- 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° | -58.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -253.52 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.60 | kJ/mol | Joback Calculated Property |
| log10WS | -3.41 | Crippen Calculated Property | |
| logPoct/wat | 2.974 | Crippen Calculated Property | |
| McVol | 165.880 | ml/mol | McGowan Calculated Property |
| Pc | 2808.38 | kPa | Joback Calculated Property |
| Inp | 1570.00 | NIST | |
| Tboil | 627.37 | K | Joback Calculated Property |
| Tc | 860.16 | K | Joback Calculated Property |
| Tfus | 344.23 | K | Joback Calculated Property |
| Vc | 0.616 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [398.78; 471.77] | J/mol×K | [627.37; 860.16] | 
|
| Cp,gas | 398.78 | J/mol×K | 627.37 | Joback Calculated Property |
| Cp,gas | 413.29 | J/mol×K | 666.17 | Joback Calculated Property |
| Cp,gas | 426.85 | J/mol×K | 704.97 | Joback Calculated Property |
| Cp,gas | 439.46 | J/mol×K | 743.76 | Joback Calculated Property |
| Cp,gas | 451.15 | J/mol×K | 782.56 | Joback Calculated Property |
| Cp,gas | 461.92 | J/mol×K | 821.36 | Joback Calculated Property |
| Cp,gas | 471.77 | J/mol×K | 860.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-isopropylthio-, methyl ester.
Sources
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