- InChI
- InChI=1S/C17H26O2S/c1-3-5-9-13-19-17(18)15-11-7-8-12-16(15)20-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
- InChI Key
- UIJRCGNNUGIBRI-UHFFFAOYSA-N
- Formula
- C17H26O2S
- SMILES
- CCCCCOC(=O)c1ccccc1SCCCCC
- Molecular Weight1
- 294.45
- 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° | -5.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -372.08 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 40.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.35 | kJ/mol | Joback Calculated Property |
| log10WS | -5.81 | Crippen Calculated Property | |
| logPoct/wat | 5.316 | Crippen Calculated Property | |
| McVol | 250.420 | ml/mol | McGowan Calculated Property |
| Pc | 1637.78 | kPa | Joback Calculated Property |
| Inp | [2200.00; 2200.00] |
|
|
| Inp | 2200.00 | NIST | |
| Inp | 2200.00 | NIST | |
| Tboil | 765.09 | K | Joback Calculated Property |
| Tc | 973.17 | K | Joback Calculated Property |
| Tfus | 426.85 | K | Joback Calculated Property |
| Vc | 0.958 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [716.81; 800.75] | J/mol×K | [765.09; 973.17] |
|
| Cp,gas | 716.81 | J/mol×K | 765.09 | Joback Calculated Property |
| Cp,gas | 733.45 | J/mol×K | 799.77 | Joback Calculated Property |
| Cp,gas | 749.00 | J/mol×K | 834.45 | Joback Calculated Property |
| Cp,gas | 763.48 | J/mol×K | 869.13 | Joback Calculated Property |
| Cp,gas | 776.91 | J/mol×K | 903.81 | Joback Calculated Property |
| Cp,gas | 789.33 | J/mol×K | 938.49 | Joback Calculated Property |
| Cp,gas | 800.75 | J/mol×K | 973.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(pentylthio)-, pentyl ester.
Sources
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