- InChI
- InChI=1S/C12H16O2S/c1-3-4-9-14-12(13)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3
- InChI Key
- DNKZZKUGJNNTDO-UHFFFAOYSA-N
- Formula
- C12H16O2S
- SMILES
- CCCCOC(=O)c1ccc(SC)cc1
- Molecular Weight1
- 224.32
- 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° | -47.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -268.88 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.22 | kJ/mol | Joback Calculated Property |
| log10WS | -3.71 | Crippen Calculated Property | |
| logPoct/wat | 3.365 | Crippen Calculated Property | |
| McVol | 179.970 | ml/mol | McGowan Calculated Property |
| Pc | 2522.65 | kPa | Joback Calculated Property |
| Inp | [1865.00; 1865.00] |
|
|
| Inp | 1865.00 | NIST | |
| Inp | 1865.00 | NIST | |
| Tboil | 650.69 | K | Joback Calculated Property |
| Tc | 874.38 | K | Joback Calculated Property |
| Tfus | 370.50 | K | Joback Calculated Property |
| Vc | 0.677 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.09; 522.97] | J/mol×K | [650.69; 874.38] |
|
| Cp,gas | 448.09 | J/mol×K | 650.69 | Joback Calculated Property |
| Cp,gas | 462.89 | J/mol×K | 687.97 | Joback Calculated Property |
| Cp,gas | 476.74 | J/mol×K | 725.25 | Joback Calculated Property |
| Cp,gas | 489.66 | J/mol×K | 762.53 | Joback Calculated Property |
| Cp,gas | 501.66 | J/mol×K | 799.81 | Joback Calculated Property |
| Cp,gas | 512.76 | J/mol×K | 837.10 | Joback Calculated Property |
| Cp,gas | 522.97 | J/mol×K | 874.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-(methylthio)-, butyl ester.
Sources
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