- InChI
- InChI=1S/C13H18O2S/c1-3-4-5-9-15-13(14)11-7-6-8-12(10-11)16-2/h6-8,10H,3-5,9H2,1-2H3
- InChI Key
- BVKWZQWWQWGYTH-UHFFFAOYSA-N
- Formula
- C13H18O2S
- SMILES
- CCCCCOC(=O)c1cccc(SC)c1
- Molecular Weight1
- 238.35
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6527 | Relay (1.0) Calculated Property | |
| ΔfG° | -39.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -355.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.756 | Crippen Calculated Property | |
| McVol | 194.060 | ml/mol | McGowan Calculated Property |
| Pc | 2295.91 | kPa | Joback Calculated Property |
| Inp | [1917.00; 1917.00] |
|
|
| Inp | 1917.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Tboil | 595.40 | K | Relay (1.0) Calculated Property |
| Tc | 777.90 | K | Relay (1.0) Calculated Property |
| Tfus | 271.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.696 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [499.32; 576.85] | J/mol×K | [673.57; 893.32] |
|
| Cp,gas | 499.32 | J/mol×K | 673.57 | Joback Calculated Property |
| Cp,gas | 514.64 | J/mol×K | 710.20 | Joback Calculated Property |
| Cp,gas | 528.98 | J/mol×K | 746.82 | Joback Calculated Property |
| Cp,gas | 542.35 | J/mol×K | 783.45 | Joback Calculated Property |
| Cp,gas | 554.78 | J/mol×K | 820.07 | Joback Calculated Property |
| Cp,gas | 566.27 | J/mol×K | 856.70 | Joback Calculated Property |
| Cp,gas | 576.85 | J/mol×K | 893.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(methylthio)-, pentyl ester.
Sources
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