- InChI
- InChI=1S/C11H14O2S/c1-3-8-13-11(12)9-6-4-5-7-10(9)14-2/h4-7H,3,8H2,1-2H3
- InChI Key
- HDZTYNJKAIBYQU-UHFFFAOYSA-N
- Formula
- C11H14O2S
- SMILES
- CCCOC(=O)c1ccccc1SC
- 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° | -56.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -248.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.99 | kJ/mol | Joback Calculated Property |
| log10WS | -3.30 | Crippen Calculated Property | |
| logPoct/wat | 2.975 | Crippen Calculated Property | |
| McVol | 165.880 | ml/mol | McGowan Calculated Property |
| Pc | 2784.72 | kPa | Joback Calculated Property |
| Inp | 1714.00 | NIST | |
| Tboil | 627.81 | K | Joback Calculated Property |
| Tc | 855.76 | K | Joback Calculated Property |
| Tfus | 359.23 | K | Joback Calculated Property |
| Vc | 0.622 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [398.30; 469.97] | J/mol×K | [627.81; 855.76] | 
|
| Cp,gas | 398.30 | J/mol×K | 627.81 | Joback Calculated Property |
| Cp,gas | 412.46 | J/mol×K | 665.80 | Joback Calculated Property |
| Cp,gas | 425.72 | J/mol×K | 703.79 | Joback Calculated Property |
| Cp,gas | 438.10 | J/mol×K | 741.78 | Joback Calculated Property |
| Cp,gas | 449.59 | J/mol×K | 779.77 | Joback Calculated Property |
| Cp,gas | 460.21 | J/mol×K | 817.77 | Joback Calculated Property |
| Cp,gas | 469.97 | J/mol×K | 855.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(methylthio)-, propyl ester.
Sources
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