- InChI
- InChI=1S/C13H16O2S/c14-13(15-11-6-4-5-7-11)10-16-12-8-2-1-3-9-12/h1-3,8-9,11H,4-7,10H2
- InChI Key
- ZTXZIMSUBNBDCR-UHFFFAOYSA-N
- Formula
- C13H16O2S
- SMILES
- O=C(CSc1ccccc1)OC1CCCC1
- Molecular Weight1
- 236.33
- 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° | 6.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -217.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.04 | kJ/mol | Joback Calculated Property |
| log10WS | -3.60 | Crippen Calculated Property | |
| logPoct/wat | 3.264 | Crippen Calculated Property | |
| McVol | 183.200 | ml/mol | McGowan Calculated Property |
| Pc | 2793.56 | kPa | Joback Calculated Property |
| Inp | [1820.00; 1820.00] |
|
|
| Inp | 1820.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Tboil | 683.87 | K | Joback Calculated Property |
| Tc | 932.91 | K | Joback Calculated Property |
| Tfus | 380.15 | K | Joback Calculated Property |
| Vc | 0.674 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [489.33; 573.87] | J/mol×K | [683.87; 932.91] |
|
| Cp,gas | 489.33 | J/mol×K | 683.87 | Joback Calculated Property |
| Cp,gas | 506.85 | J/mol×K | 725.38 | Joback Calculated Property |
| Cp,gas | 522.93 | J/mol×K | 766.88 | Joback Calculated Property |
| Cp,gas | 537.62 | J/mol×K | 808.39 | Joback Calculated Property |
| Cp,gas | 550.98 | J/mol×K | 849.89 | Joback Calculated Property |
| Cp,gas | 563.04 | J/mol×K | 891.40 | Joback Calculated Property |
| Cp,gas | 573.87 | J/mol×K | 932.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, cyclopentyl ester.
Sources
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