- InChI
- InChI=1S/C15H22O2S/c1-3-5-11-17-15(16)13-7-9-14(10-8-13)18-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
- InChI Key
- CPRYHODEDAKYRR-UHFFFAOYSA-N
- Formula
- C15H22O2S
- SMILES
- CCCCOC(=O)c1ccc(SCCCC)cc1
- Molecular Weight1
- 266.40
- 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° | -22.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -330.80 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.90 | kJ/mol | Joback Calculated Property |
| log10WS | -4.97 | Crippen Calculated Property | |
| logPoct/wat | 4.536 | Crippen Calculated Property | |
| McVol | 222.240 | ml/mol | McGowan Calculated Property |
| Pc | 1925.36 | kPa | Joback Calculated Property |
| Inp | [2119.00; 2119.00] |
|
|
| Inp | 2119.00 | NIST | |
| Inp | 2119.00 | NIST | |
| Tboil | 719.33 | K | Joback Calculated Property |
| Tc | 932.35 | K | Joback Calculated Property |
| Tfus | 404.31 | K | Joback Calculated Property |
| Vc | 0.846 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [605.72; 687.16] | J/mol×K | [719.33; 932.35] |
|
| Cp,gas | 605.72 | J/mol×K | 719.33 | Joback Calculated Property |
| Cp,gas | 621.83 | J/mol×K | 754.83 | Joback Calculated Property |
| Cp,gas | 636.90 | J/mol×K | 790.34 | Joback Calculated Property |
| Cp,gas | 650.95 | J/mol×K | 825.84 | Joback Calculated Property |
| Cp,gas | 663.99 | J/mol×K | 861.34 | Joback Calculated Property |
| Cp,gas | 676.06 | J/mol×K | 896.85 | Joback Calculated Property |
| Cp,gas | 687.16 | J/mol×K | 932.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-(butylthio)-, butyl ester.
Sources
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