- InChI
- InChI=1S/C10H12O2S/c1-7(2)12-10(11)8-5-3-4-6-9(8)13/h3-7,13H,1-2H3
- InChI Key
- KIFAIZBEBNZNBY-UHFFFAOYSA-N
- Formula
- C10H12O2S
- SMILES
- CC(C)OC(=O)c1ccccc1S
- Molecular Weight1
- 196.27
- 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 | 0.5216 | Relay (1.0) Calculated Property | |
| ΔfG° | -70.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -334.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.540 | Crippen Calculated Property | |
| McVol | 151.790 | ml/mol | McGowan Calculated Property |
| Pc | 3287.81 | kPa | Joback Calculated Property |
| Inp | [1686.00; 1686.00] |
|
|
| Inp | 1686.00 | NIST | |
| Inp | 1686.00 | NIST | |
| Tboil | 526.59 | K | Relay (1.0) Calculated Property |
| Tc | 745.25 | K | Relay (1.0) Calculated Property |
| Tfus | 285.36 | K | Relay (1.0) Calculated Property |
| Vc | 0.531 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [348.05; 416.92] | J/mol×K | [598.57; 836.81] |
|
| Cp,gas | 348.05 | J/mol×K | 598.57 | Joback Calculated Property |
| Cp,gas | 361.71 | J/mol×K | 638.28 | Joback Calculated Property |
| Cp,gas | 374.48 | J/mol×K | 677.98 | Joback Calculated Property |
| Cp,gas | 386.36 | J/mol×K | 717.69 | Joback Calculated Property |
| Cp,gas | 397.38 | J/mol×K | 757.40 | Joback Calculated Property |
| Cp,gas | 407.56 | J/mol×K | 797.10 | Joback Calculated Property |
| Cp,gas | 416.92 | J/mol×K | 836.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(isopropylthio)-.
Sources
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