- InChI
- InChI=1S/C13H18O2S/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
- InChI Key
- CGTJOPWTGGHEGM-UHFFFAOYSA-N
- Formula
- C13H18O2S
- SMILES
- CCCCCOC(=O)CSc1ccccc1
- Molecular Weight1
- 238.35
- 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° | -29.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -278.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.78 | kJ/mol | Joback Calculated Property |
| log10WS | -3.59 | Crippen Calculated Property | |
| logPoct/wat | 3.512 | Crippen Calculated Property | |
| McVol | 194.060 | ml/mol | McGowan Calculated Property |
| Pc | 2329.27 | kPa | Joback Calculated Property |
| Inp | [1770.00; 1770.00] |
|
|
| Inp | 1770.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Tboil | 668.59 | K | Joback Calculated Property |
| Tc | 887.49 | K | Joback Calculated Property |
| Tfus | 369.25 | K | Joback Calculated Property |
| Vc | 0.734 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [500.10; 578.31] | J/mol×K | [668.59; 887.49] |
|
| Cp,gas | 500.10 | J/mol×K | 668.59 | Joback Calculated Property |
| Cp,gas | 515.60 | J/mol×K | 705.07 | Joback Calculated Property |
| Cp,gas | 530.07 | J/mol×K | 741.56 | Joback Calculated Property |
| Cp,gas | 543.56 | J/mol×K | 778.04 | Joback Calculated Property |
| Cp,gas | 556.08 | J/mol×K | 814.52 | Joback Calculated Property |
| Cp,gas | 567.66 | J/mol×K | 851.00 | Joback Calculated Property |
| Cp,gas | 578.31 | J/mol×K | 887.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, pentyl ester.
Sources
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