- InChI
- InChI=1S/C16H16O2S/c17-15(18)16(11-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,17,18)
- InChI Key
- ZWILEONEUTXNPU-UHFFFAOYSA-N
- Formula
- C16H16O2S
- SMILES
- O=C(O)C(CCS)(c1ccccc1)c1ccccc1
- Molecular Weight1
- 272.36
- CAS
- 73758-57-3
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 75.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -135.59 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.63 | kJ/mol | Joback Calculated Property |
| log10WS | -3.67 | Crippen Calculated Property | |
| logPoct/wat | 3.377 | Crippen Calculated Property | |
| McVol | 212.570 | ml/mol | McGowan Calculated Property |
| Pc | 2909.25 | kPa | Joback Calculated Property |
| Tboil | 824.52 | K | Joback Calculated Property |
| Tc | 1068.34 | K | Joback Calculated Property |
| Tfus | 472.55 | K | Joback Calculated Property |
| Vc | 0.783 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [596.03; 656.56] | J/mol×K | [824.52; 1068.34] | 
|
| Cp,gas | 596.03 | J/mol×K | 824.52 | Joback Calculated Property |
| Cp,gas | 608.30 | J/mol×K | 865.16 | Joback Calculated Property |
| Cp,gas | 619.53 | J/mol×K | 905.79 | Joback Calculated Property |
| Cp,gas | 629.85 | J/mol×K | 946.43 | Joback Calculated Property |
| Cp,gas | 639.38 | J/mol×K | 987.07 | Joback Calculated Property |
| Cp,gas | 648.24 | J/mol×K | 1027.70 | Joback Calculated Property |
| Cp,gas | 656.56 | J/mol×K | 1068.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,2-Diphenyl-4-mercaptobutyric acid.
Sources
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