- InChI
- InChI=1S/C16H22O2S/c1-2-13-8-6-7-11-15(13)18-16(17)12-19-14-9-4-3-5-10-14/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3
- InChI Key
- ZPOLETLEMOLZDN-UHFFFAOYSA-N
- Formula
- C16H22O2S
- SMILES
- CCC1CCCCC1OC(=O)CSc1ccccc1
- Molecular Weight1
- 278.41
- 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° | 12.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -305.99 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.58 | kJ/mol | Joback Calculated Property |
| log10WS | -4.61 | Crippen Calculated Property | |
| logPoct/wat | 4.291 | Crippen Calculated Property | |
| McVol | 225.470 | ml/mol | McGowan Calculated Property |
| Pc | 2088.84 | kPa | Joback Calculated Property |
| Inp | [2052.00; 2052.00] |
|
|
| Inp | 2052.00 | NIST | |
| Inp | 2052.00 | NIST | |
| Tboil | 752.11 | K | Joback Calculated Property |
| Tc | 993.31 | K | Joback Calculated Property |
| Tfus | 406.20 | K | Joback Calculated Property |
| Vc | 0.834 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [658.41; 750.34] | J/mol×K | [752.11; 993.31] |
|
| Cp,gas | 658.41 | J/mol×K | 752.11 | Joback Calculated Property |
| Cp,gas | 677.72 | J/mol×K | 792.31 | Joback Calculated Property |
| Cp,gas | 695.38 | J/mol×K | 832.51 | Joback Calculated Property |
| Cp,gas | 711.44 | J/mol×K | 872.71 | Joback Calculated Property |
| Cp,gas | 725.93 | J/mol×K | 912.91 | Joback Calculated Property |
| Cp,gas | 738.88 | J/mol×K | 953.11 | Joback Calculated Property |
| Cp,gas | 750.34 | J/mol×K | 993.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, 2-ethylcyclohexyl ester.
Sources
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