- InChI
- InChI=1S/C14H20O2S/c1-2-3-4-8-11-16-14(15)12-17-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
- InChI Key
- RVHAPFYENYJEOV-UHFFFAOYSA-N
- Formula
- C14H20O2S
- SMILES
- CCCCCCOC(=O)CSc1ccccc1
- Molecular Weight1
- 252.37
- 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 | 0.6418 | Relay (1.0) Calculated Property | |
| ΔfG° | -21.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -378.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.902 | Crippen Calculated Property | |
| McVol | 208.150 | ml/mol | McGowan Calculated Property |
| Pc | 2127.56 | kPa | Joback Calculated Property |
| Inp | 1843.00 | NIST | |
| Tboil | 603.89 | K | Relay (1.0) Calculated Property |
| Tc | 791.62 | K | Relay (1.0) Calculated Property |
| Tfus | 280.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.750 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [552.64; 632.97] | J/mol×K | [691.47; 906.83] | 
|
| Cp,gas | 552.64 | J/mol×K | 691.47 | Joback Calculated Property |
| Cp,gas | 568.55 | J/mol×K | 727.36 | Joback Calculated Property |
| Cp,gas | 583.42 | J/mol×K | 763.26 | Joback Calculated Property |
| Cp,gas | 597.27 | J/mol×K | 799.15 | Joback Calculated Property |
| Cp,gas | 610.13 | J/mol×K | 835.04 | Joback Calculated Property |
| Cp,gas | 622.02 | J/mol×K | 870.93 | Joback Calculated Property |
| Cp,gas | 632.97 | J/mol×K | 906.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, hexyl ester.
Sources
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