- InChI
- InChI=1S/C16H16O2S/c1-12-8-13(2)10-14(9-12)18-16(17)11-19-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
- InChI Key
- NZVQTZHEGBMVOZ-UHFFFAOYSA-N
- Formula
- C16H16O2S
- SMILES
- Cc1cc(C)cc(OC(=O)CSc2ccccc2)c1
- Molecular Weight1
- 272.36
- 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° | 88.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -126.38 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.06 | kJ/mol | Joback Calculated Property |
| log10WS | -4.71 | Crippen Calculated Property | |
| logPoct/wat | 4.001 | Crippen Calculated Property | |
| McVol | 212.570 | ml/mol | McGowan Calculated Property |
| Pc | 2358.78 | kPa | Joback Calculated Property |
| Inp | 2150.00 | NIST | |
| Tboil | 773.87 | K | Joback Calculated Property |
| Tc | 1023.18 | K | Joback Calculated Property |
| Tfus | 454.52 | K | Joback Calculated Property |
| Vc | 0.793 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [570.62; 640.38] | J/mol×K | [773.87; 1023.18] | 
|
| Cp,gas | 570.62 | J/mol×K | 773.87 | Joback Calculated Property |
| Cp,gas | 585.46 | J/mol×K | 815.42 | Joback Calculated Property |
| Cp,gas | 598.97 | J/mol×K | 856.97 | Joback Calculated Property |
| Cp,gas | 611.17 | J/mol×K | 898.52 | Joback Calculated Property |
| Cp,gas | 622.12 | J/mol×K | 940.08 | Joback Calculated Property |
| Cp,gas | 631.84 | J/mol×K | 981.63 | Joback Calculated Property |
| Cp,gas | 640.38 | J/mol×K | 1023.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenylthioacetic acid, 3,5-dimethylphenyl ester.
Sources
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