- InChI
- InChI=1S/C15H22O2S/c1-5-11(3)17-15(16)13-7-9-14(10-8-13)18-12(4)6-2/h7-12H,5-6H2,1-4H3
- InChI Key
- YXJARKIANUOKOQ-UHFFFAOYSA-N
- Formula
- C15H22O2S
- SMILES
- CCC(C)OC(=O)c1ccc(SC(C)CC)cc1
- 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 | 0.6290 | Relay (1.0) Calculated Property | |
| ΔfG° | -27.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -453.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.532 | Crippen Calculated Property | |
| McVol | 222.240 | ml/mol | McGowan Calculated Property |
| Pc | 1952.68 | kPa | Joback Calculated Property |
| Inp | 1964.00 | NIST | |
| Tboil | 601.91 | K | Relay (1.0) Calculated Property |
| Tc | 775.06 | K | Relay (1.0) Calculated Property |
| Tfus | 288.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.795 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [606.78; 690.43] | J/mol×K | [718.45; 939.03] | 
|
| Cp,gas | 606.78 | J/mol×K | 718.45 | Joback Calculated Property |
| Cp,gas | 623.50 | J/mol×K | 755.21 | Joback Calculated Property |
| Cp,gas | 639.07 | J/mol×K | 791.98 | Joback Calculated Property |
| Cp,gas | 653.53 | J/mol×K | 828.74 | Joback Calculated Property |
| Cp,gas | 666.90 | J/mol×K | 865.51 | Joback Calculated Property |
| Cp,gas | 679.19 | J/mol×K | 902.27 | Joback Calculated Property |
| Cp,gas | 690.43 | J/mol×K | 939.03 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-(1-methylpropyl)thio)-, 1-methylpropyl ester.
Sources
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