- InChI
- InChI=1S/C12H16O2S/c1-2-3-6-9-14-12(13)10-7-4-5-8-11(10)15/h4-5,7-8,15H,2-3,6,9H2,1H3
- InChI Key
- GWKVYTATPQASGX-UHFFFAOYSA-N
- Formula
- C12H16O2S
- SMILES
- CCCCCOC(=O)c1ccccc1S
- Molecular Weight1
- 224.32
- 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° | -51.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -272.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.14 | kJ/mol | Joback Calculated Property |
| log10WS | -3.90 | Crippen Calculated Property | |
| logPoct/wat | 3.322 | Crippen Calculated Property | |
| McVol | 179.970 | ml/mol | McGowan Calculated Property |
| Pc | 2646.11 | kPa | Joback Calculated Property |
| Inp | 1956.00 | NIST | |
| Tboil | 644.77 | K | Joback Calculated Property |
| Tc | 868.96 | K | Joback Calculated Property |
| Tfus | 372.56 | K | Joback Calculated Property |
| Vc | 0.677 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.03; 519.93] | J/mol×K | [644.77; 868.96] | 
|
| Cp,gas | 445.03 | J/mol×K | 644.77 | Joback Calculated Property |
| Cp,gas | 459.77 | J/mol×K | 682.13 | Joback Calculated Property |
| Cp,gas | 473.58 | J/mol×K | 719.50 | Joback Calculated Property |
| Cp,gas | 486.47 | J/mol×K | 756.86 | Joback Calculated Property |
| Cp,gas | 498.48 | J/mol×K | 794.23 | Joback Calculated Property |
| Cp,gas | 509.62 | J/mol×K | 831.59 | Joback Calculated Property |
| Cp,gas | 519.93 | J/mol×K | 868.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(pentylthio)-.
Sources
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