- InChI
- InChI=1S/C15H22O2S/c1-2-3-4-5-9-12-17-15(16)13-18-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
- InChI Key
- CGQZJXYQJQDCGP-UHFFFAOYSA-N
- Formula
- C15H22O2S
- SMILES
- CCCCCCCOC(=O)CSc1ccccc1
- Molecular Weight1
- 266.40
- 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 | 0.6861 | Relay (1.0) Calculated Property | |
| ΔfG° | -12.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.292 | Crippen Calculated Property | |
| McVol | 222.240 | ml/mol | McGowan Calculated Property |
| Pc | 1950.95 | kPa | Joback Calculated Property |
| Inp | 1902.00 | NIST | |
| Tboil | 614.96 | K | Relay (1.0) Calculated Property |
| Tc | 801.78 | K | Relay (1.0) Calculated Property |
| Tfus | 287.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.806 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [606.44; 688.48] | J/mol×K | [714.35; 926.56] | 
|
| Cp,gas | 606.44 | J/mol×K | 714.35 | Joback Calculated Property |
| Cp,gas | 622.68 | J/mol×K | 749.72 | Joback Calculated Property |
| Cp,gas | 637.86 | J/mol×K | 785.09 | Joback Calculated Property |
| Cp,gas | 652.01 | J/mol×K | 820.46 | Joback Calculated Property |
| Cp,gas | 665.14 | J/mol×K | 855.83 | Joback Calculated Property |
| Cp,gas | 677.29 | J/mol×K | 891.19 | Joback Calculated Property |
| Cp,gas | 688.48 | J/mol×K | 926.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, heptyl ester.
Sources
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