- InChI
- InChI=1S/C16H24O2S/c1-4-8-13(9-5-2)12-18-16(17)14-10-6-7-11-15(14)19-3/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3
- InChI Key
- DXBSTOAFUPWBMU-UHFFFAOYSA-N
- Formula
- C16H24O2S
- SMILES
- CCCC(CCC)COC(=O)c1ccccc1SC
- Molecular Weight1
- 280.43
- 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 | 0.7041 | Relay (1.0) Calculated Property | |
| ΔfG° | -16.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -425.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.782 | Crippen Calculated Property | |
| McVol | 236.330 | ml/mol | McGowan Calculated Property |
| Pc | 1784.86 | kPa | Joback Calculated Property |
| Inp | 2109.00 | NIST | |
| Tboil | 618.49 | K | Relay (1.0) Calculated Property |
| Tc | 807.23 | K | Relay (1.0) Calculated Property |
| Tfus | 244.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.824 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [661.26; 745.09] | J/mol×K | [741.77; 955.49] | 
|
| Cp,gas | 661.26 | J/mol×K | 741.77 | Joback Calculated Property |
| Cp,gas | 677.93 | J/mol×K | 777.39 | Joback Calculated Property |
| Cp,gas | 693.50 | J/mol×K | 813.01 | Joback Calculated Property |
| Cp,gas | 707.97 | J/mol×K | 848.63 | Joback Calculated Property |
| Cp,gas | 721.38 | J/mol×K | 884.25 | Joback Calculated Property |
| Cp,gas | 733.74 | J/mol×K | 919.87 | Joback Calculated Property |
| Cp,gas | 745.09 | J/mol×K | 955.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Methylthio)benzoic acid, 2-propylpentyl ester.
Sources
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