- InChI
- InChI=1S/C16H16O2S/c17-16(13-19-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
- InChI Key
- MTUKAPTVYMHMMJ-UHFFFAOYSA-N
- Formula
- C16H16O2S
- SMILES
- O=C(CSc1ccccc1)OCCc1ccccc1
- 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° | 107.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -103.44 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.74 | kJ/mol | Joback Calculated Property |
| log10WS | -3.95 | Crippen Calculated Property | |
| logPoct/wat | 3.565 | Crippen Calculated Property | |
| McVol | 212.570 | ml/mol | McGowan Calculated Property |
| Pc | 2429.05 | kPa | Joback Calculated Property |
| Inp | [2163.00; 2163.00] |
|
|
| Inp | 2163.00 | NIST | |
| Inp | 2163.00 | NIST | |
| Tboil | 763.91 | K | Joback Calculated Property |
| Tc | 1011.73 | K | Joback Calculated Property |
| Tfus | 429.48 | K | Joback Calculated Property |
| Vc | 0.793 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [573.09; 644.23] | J/mol×K | [763.91; 1011.73] |
|
| Cp,gas | 573.09 | J/mol×K | 763.91 | Joback Calculated Property |
| Cp,gas | 588.20 | J/mol×K | 805.21 | Joback Calculated Property |
| Cp,gas | 601.92 | J/mol×K | 846.52 | Joback Calculated Property |
| Cp,gas | 614.33 | J/mol×K | 887.82 | Joback Calculated Property |
| Cp,gas | 625.48 | J/mol×K | 929.12 | Joback Calculated Property |
| Cp,gas | 635.43 | J/mol×K | 970.43 | Joback Calculated Property |
| Cp,gas | 644.23 | J/mol×K | 1011.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, 2-phenylethyl ester.
Sources
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