- InChI
- InChI=1S/C11H14O2S/c1-8(2)13-11(12)9-5-4-6-10(7-9)14-3/h4-8H,1-3H3
- InChI Key
- HVJICQIHGZIGTI-UHFFFAOYSA-N
- Formula
- C11H14O2S
- SMILES
- CSc1cccc(C(=O)OC(C)C)c1
- Molecular Weight1
- 210.29
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- IE : Ionization energy (eV).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -333.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.974 | Crippen Calculated Property | |
| McVol | 165.880 | ml/mol | McGowan Calculated Property |
| Pc | 2690.21 | kPa | Joback Calculated Property |
| Inp | [1634.00; 1634.00] |
|
|
| Inp | 1634.00 | NIST | |
| Inp | 1634.00 | NIST | |
| Tboil | 549.76 | K | Relay (1.0) Calculated Property |
| Tc | 740.91 | K | Relay (1.0) Calculated Property |
| Tfus | 278.79 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [395.00; 469.19] | J/mol×K | [609.50; 840.27] |
|
| Cp,gas | 395.00 | J/mol×K | 609.50 | Joback Calculated Property |
| Cp,gas | 409.83 | J/mol×K | 647.96 | Joback Calculated Property |
| Cp,gas | 423.66 | J/mol×K | 686.42 | Joback Calculated Property |
| Cp,gas | 436.50 | J/mol×K | 724.89 | Joback Calculated Property |
| Cp,gas | 448.36 | J/mol×K | 763.35 | Joback Calculated Property |
| Cp,gas | 459.25 | J/mol×K | 801.81 | Joback Calculated Property |
| Cp,gas | 469.19 | J/mol×K | 840.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(methylthio)-, isopropyl ester.
Sources
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