- InChI
- InChI=1S/C16H16O3S/c1-18-14-9-7-13(8-10-14)11-19-16(17)12-20-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
- InChI Key
- YFBVYQWUOYICDE-UHFFFAOYSA-N
- Formula
- C16H16O3S
- SMILES
- COc1ccc(COC(=O)CSc2ccccc2)cc1
- Molecular Weight1
- 288.36
- 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° | -6.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -247.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.81 | kJ/mol | Joback Calculated Property |
| log10WS | -4.14 | Crippen Calculated Property | |
| logPoct/wat | 3.531 | Crippen Calculated Property | |
| McVol | 218.440 | ml/mol | McGowan Calculated Property |
| Pc | 2354.20 | kPa | Joback Calculated Property |
| Inp | 2308.00 | NIST | |
| Tboil | 791.31 | K | Joback Calculated Property |
| Tc | 1036.12 | K | Joback Calculated Property |
| Tfus | 464.23 | K | Joback Calculated Property |
| Vc | 0.811 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [597.98; 664.09] | J/mol×K | [791.31; 1036.12] | 
|
| Cp,gas | 597.98 | J/mol×K | 791.31 | Joback Calculated Property |
| Cp,gas | 612.36 | J/mol×K | 832.11 | Joback Calculated Property |
| Cp,gas | 625.36 | J/mol×K | 872.91 | Joback Calculated Property |
| Cp,gas | 637.01 | J/mol×K | 913.72 | Joback Calculated Property |
| Cp,gas | 647.33 | J/mol×K | 954.52 | Joback Calculated Property |
| Cp,gas | 656.35 | J/mol×K | 995.32 | Joback Calculated Property |
| Cp,gas | 664.09 | J/mol×K | 1036.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, (4-methoxyphenyl)methyl ester.
Sources
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