- InChI
- InChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-7-5-6-8-11(10)15-3/h5-9H,4H2,1-3H3
- InChI Key
- VXEDCQZRCDVWNK-UHFFFAOYSA-N
- Formula
- C12H16O2S
- SMILES
- CCC(C)OC(=O)c1ccccc1SC
- Molecular Weight1
- 224.32
- 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 | 0.5555 | Relay (1.0) Calculated Property | |
| ΔfG° | -50.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -363.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.364 | Crippen Calculated Property | |
| McVol | 179.970 | ml/mol | McGowan Calculated Property |
| Pc | 2543.05 | kPa | Joback Calculated Property |
| Inp | 1740.00 | NIST | |
| Tboil | 564.38 | K | Relay (1.0) Calculated Property |
| Tc | 756.41 | K | Relay (1.0) Calculated Property |
| Tfus | 260.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.636 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.59; 524.75] | J/mol×K | [650.25; 878.49] | 
|
| Cp,gas | 448.59 | J/mol×K | 650.25 | Joback Calculated Property |
| Cp,gas | 463.72 | J/mol×K | 688.29 | Joback Calculated Property |
| Cp,gas | 477.86 | J/mol×K | 726.33 | Joback Calculated Property |
| Cp,gas | 491.02 | J/mol×K | 764.37 | Joback Calculated Property |
| Cp,gas | 503.21 | J/mol×K | 802.41 | Joback Calculated Property |
| Cp,gas | 514.45 | J/mol×K | 840.45 | Joback Calculated Property |
| Cp,gas | 524.75 | J/mol×K | 878.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(methylthio)-, 1-methylpropyl ester.
Sources
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