- InChI
- InChI=1S/C12H14O2S/c13-12(14-10-5-4-6-10)9-15-11-7-2-1-3-8-11/h1-3,7-8,10H,4-6,9H2
- InChI Key
- LCBNKGBZYHOULH-UHFFFAOYSA-N
- Formula
- C12H14O2S
- SMILES
- O=C(CSc1ccccc1)OC1CCC1
- Molecular Weight1
- 222.30
- 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° | 10.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -190.77 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.64 | kJ/mol | Joback Calculated Property |
| log10WS | -3.18 | Crippen Calculated Property | |
| logPoct/wat | 2.874 | Crippen Calculated Property | |
| McVol | 169.110 | ml/mol | McGowan Calculated Property |
| Pc | 3015.64 | kPa | Joback Calculated Property |
| Inp | [1717.00; 1717.00] |
|
|
| Inp | 1717.00 | NIST | |
| Inp | 1717.00 | NIST | |
| Tboil | 656.72 | K | Joback Calculated Property |
| Tc | 903.12 | K | Joback Calculated Property |
| Tfus | 372.40 | K | Joback Calculated Property |
| Vc | 0.626 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [435.57; 514.91] | J/mol×K | [656.72; 903.12] |
|
| Cp,gas | 435.57 | J/mol×K | 656.72 | Joback Calculated Property |
| Cp,gas | 451.82 | J/mol×K | 697.79 | Joback Calculated Property |
| Cp,gas | 466.79 | J/mol×K | 738.85 | Joback Calculated Property |
| Cp,gas | 480.52 | J/mol×K | 779.92 | Joback Calculated Property |
| Cp,gas | 493.09 | J/mol×K | 820.99 | Joback Calculated Property |
| Cp,gas | 504.53 | J/mol×K | 862.06 | Joback Calculated Property |
| Cp,gas | 514.91 | J/mol×K | 903.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, cyclobutyl ester.
Sources
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