- InChI
- InChI=1S/C12H16O2S/c1-12(2,3)14-11(13)9-7-5-6-8-10(9)15-4/h5-8H,1-4H3
- InChI Key
- VYARXAMJCOZNEA-UHFFFAOYSA-N
- Formula
- C12H16O2S
- SMILES
- CSc1ccccc1C(=O)OC(C)(C)C
- 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 | 0.5227 | Relay (1.0) Calculated Property | |
| ΔfG° | -45.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -367.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.364 | Crippen Calculated Property | |
| McVol | 179.970 | ml/mol | McGowan Calculated Property |
| Pc | 2571.50 | kPa | Joback Calculated Property |
| Inp | [1670.00; 1670.00] |
|
|
| Inp | 1670.00 | NIST | |
| Inp | 1670.00 | NIST | |
| Tboil | 559.38 | K | Relay (1.0) Calculated Property |
| Tc | 754.05 | K | Relay (1.0) Calculated Property |
| Tfus | 274.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.648 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.26; 527.78] | J/mol×K | [647.46; 884.57] |
|
| Cp,gas | 451.26 | J/mol×K | 647.46 | Joback Calculated Property |
| Cp,gas | 466.71 | J/mol×K | 686.98 | Joback Calculated Property |
| Cp,gas | 481.03 | J/mol×K | 726.50 | Joback Calculated Property |
| Cp,gas | 494.25 | J/mol×K | 766.01 | Joback Calculated Property |
| Cp,gas | 506.42 | J/mol×K | 805.53 | Joback Calculated Property |
| Cp,gas | 517.59 | J/mol×K | 845.05 | Joback Calculated Property |
| Cp,gas | 527.78 | J/mol×K | 884.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(methylthio)-, tert.-butyl ester.
Sources
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