- InChI
- InChI=1S/C12H12O2S/c1-3-10(2)14-12(13)9-15-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3
- InChI Key
- PBTHHOIYSNWFQQ-UHFFFAOYSA-N
- Formula
- C12H12O2S
- SMILES
- C#CC(C)OC(=O)CSc1ccccc1
- Molecular Weight1
- 220.29
- 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° | 182.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 29.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.03 | kJ/mol | Joback Calculated Property |
| log10WS | -3.08 | Crippen Calculated Property | |
| logPoct/wat | 2.344 | Crippen Calculated Property | |
| McVol | 171.370 | ml/mol | McGowan Calculated Property |
| Pc | 3018.96 | kPa | Joback Calculated Property |
| Inp | 1582.00 | NIST | |
| Tboil | 635.39 | K | Joback Calculated Property |
| Tc | 878.92 | K | Joback Calculated Property |
| Tfus | 389.95 | K | Joback Calculated Property |
| Vc | 0.633 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [405.68; 474.82] | J/mol×K | [635.39; 878.92] | 
|
| Cp,gas | 405.68 | J/mol×K | 635.39 | Joback Calculated Property |
| Cp,gas | 419.73 | J/mol×K | 675.98 | Joback Calculated Property |
| Cp,gas | 432.72 | J/mol×K | 716.57 | Joback Calculated Property |
| Cp,gas | 444.69 | J/mol×K | 757.15 | Joback Calculated Property |
| Cp,gas | 455.68 | J/mol×K | 797.74 | Joback Calculated Property |
| Cp,gas | 465.71 | J/mol×K | 838.33 | Joback Calculated Property |
| Cp,gas | 474.82 | J/mol×K | 878.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, but-3-yn-2-yl ester.
Sources
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