- InChI
- InChI=1S/C17H18O2S/c18-17(14-20-16-11-5-2-6-12-16)19-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2
- InChI Key
- FURQRGUDFUEJKS-UHFFFAOYSA-N
- Formula
- C17H18O2S
- SMILES
- O=C(CSc1ccccc1)OCCCc1ccccc1
- Molecular Weight1
- 286.39
- 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° | 116.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -124.08 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.96 | kJ/mol | Joback Calculated Property |
| log10WS | -4.37 | Crippen Calculated Property | |
| logPoct/wat | 3.955 | Crippen Calculated Property | |
| McVol | 226.660 | ml/mol | McGowan Calculated Property |
| Pc | 2214.53 | kPa | Joback Calculated Property |
| Inp | [2286.00; 2286.00] |
|
|
| Inp | 2286.00 | NIST | |
| Inp | 2286.00 | NIST | |
| Tboil | 786.79 | K | Joback Calculated Property |
| Tc | 1029.71 | K | Joback Calculated Property |
| Tfus | 440.75 | K | Joback Calculated Property |
| Vc | 0.850 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [627.59; 699.94] | J/mol×K | [786.79; 1029.71] |
|
| Cp,gas | 627.59 | J/mol×K | 786.79 | Joback Calculated Property |
| Cp,gas | 642.89 | J/mol×K | 827.28 | Joback Calculated Property |
| Cp,gas | 656.81 | J/mol×K | 867.76 | Joback Calculated Property |
| Cp,gas | 669.42 | J/mol×K | 908.25 | Joback Calculated Property |
| Cp,gas | 680.77 | J/mol×K | 948.74 | Joback Calculated Property |
| Cp,gas | 690.92 | J/mol×K | 989.22 | Joback Calculated Property |
| Cp,gas | 699.94 | J/mol×K | 1029.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, 3-phenylpropyl ester.
Sources
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