- InChI
- InChI=1S/C12H16O2S/c1-3-9(2)8-14-12(13)10-6-4-5-7-11(10)15/h4-7,9,15H,3,8H2,1-2H3
- InChI Key
- MCCQSPCDUGUPLU-UHFFFAOYSA-N
- Formula
- C12H16O2S
- SMILES
- CCC(C)COC(=O)c1ccccc1S
- 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 | 0.6000 | Relay (1.0) Calculated Property | |
| ΔfG° | -54.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -383.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.178 | Crippen Calculated Property | |
| McVol | 179.970 | ml/mol | McGowan Calculated Property |
| Pc | 2668.02 | kPa | Joback Calculated Property |
| Inp | 1907.00 | NIST | |
| Tboil | 580.29 | K | Relay (1.0) Calculated Property |
| Tc | 780.15 | K | Relay (1.0) Calculated Property |
| Tfus | 262.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.612 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.52; 521.74] | J/mol×K | [644.33; 873.13] | 
|
| Cp,gas | 445.52 | J/mol×K | 644.33 | Joback Calculated Property |
| Cp,gas | 460.60 | J/mol×K | 682.46 | Joback Calculated Property |
| Cp,gas | 474.70 | J/mol×K | 720.60 | Joback Calculated Property |
| Cp,gas | 487.84 | J/mol×K | 758.73 | Joback Calculated Property |
| Cp,gas | 500.04 | J/mol×K | 796.86 | Joback Calculated Property |
| Cp,gas | 511.33 | J/mol×K | 834.99 | Joback Calculated Property |
| Cp,gas | 521.74 | J/mol×K | 873.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(2-methylbutyl)thio-.
Sources
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