- InChI
- InChI=1S/C13H18O2S/c1-10(2)7-8-15-13(14)11-5-4-6-12(9-11)16-3/h4-6,9-10H,7-8H2,1-3H3
- InChI Key
- HZHZKPNBFCNQSI-UHFFFAOYSA-N
- Formula
- C13H18O2S
- SMILES
- CSc1cccc(C(=O)OCCC(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° | -41.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -294.80 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.06 | kJ/mol | Joback Calculated Property |
| log10WS | -3.89 | Crippen Calculated Property | |
| logPoct/wat | 3.611 | Crippen Calculated Property | |
| McVol | 194.060 | ml/mol | McGowan Calculated Property |
| Pc | 2313.61 | kPa | Joback Calculated Property |
| Inp | 1878.00 | NIST | |
| Tboil | 673.13 | K | Joback Calculated Property |
| Tc | 897.16 | K | Joback Calculated Property |
| Tfus | 366.77 | K | Joback Calculated Property |
| Vc | 0.728 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [499.83; 578.59] | J/mol×K | [673.13; 897.16] | 
|
| Cp,gas | 499.83 | J/mol×K | 673.13 | Joback Calculated Property |
| Cp,gas | 515.48 | J/mol×K | 710.47 | Joback Calculated Property |
| Cp,gas | 530.10 | J/mol×K | 747.81 | Joback Calculated Property |
| Cp,gas | 543.70 | J/mol×K | 785.14 | Joback Calculated Property |
| Cp,gas | 556.31 | J/mol×K | 822.48 | Joback Calculated Property |
| Cp,gas | 567.93 | J/mol×K | 859.82 | Joback Calculated Property |
| Cp,gas | 578.59 | J/mol×K | 897.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(methylthio)-, 3-methylbutyl ester.
Sources
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