- InChI
- InChI=1S/C13H16O2S/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
- InChI Key
- OYZUVMGOIHHXCB-UHFFFAOYSA-N
- Formula
- C13H16O2S
- SMILES
- CC(C)=CCOC(=O)CSc1ccccc1
- Molecular Weight1
- 236.33
- 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° | 41.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -170.62 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.82 | kJ/mol | Joback Calculated Property |
| log10WS | -3.44 | Crippen Calculated Property | |
| logPoct/wat | 3.288 | Crippen Calculated Property | |
| McVol | 189.760 | ml/mol | McGowan Calculated Property |
| Pc | 2462.92 | kPa | Joback Calculated Property |
| Inp | [1770.00; 1770.00] |
|
|
| Inp | 1770.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Tboil | 672.63 | K | Joback Calculated Property |
| Tc | 904.12 | K | Joback Calculated Property |
| Tfus | 350.21 | K | Joback Calculated Property |
| Vc | 0.715 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [477.41; 552.99] | J/mol×K | [672.63; 904.12] |
|
| Cp,gas | 477.41 | J/mol×K | 672.63 | Joback Calculated Property |
| Cp,gas | 492.54 | J/mol×K | 711.21 | Joback Calculated Property |
| Cp,gas | 506.60 | J/mol×K | 749.79 | Joback Calculated Property |
| Cp,gas | 519.63 | J/mol×K | 788.38 | Joback Calculated Property |
| Cp,gas | 531.68 | J/mol×K | 826.96 | Joback Calculated Property |
| Cp,gas | 542.78 | J/mol×K | 865.54 | Joback Calculated Property |
| Cp,gas | 552.99 | J/mol×K | 904.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, 3-methylbut-2-enyl ester.
Sources
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