- InChI
- InChI=1S/C15H13IO2S/c1-19-14-8-3-2-7-13(14)15(17)18-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3
- InChI Key
- YPNHDJSSNSEBNA-UHFFFAOYSA-N
- Formula
- C15H13IO2S
- SMILES
- CSc1ccccc1C(=O)OCc1cccc(I)c1
- Molecular Weight1
- 384.23
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 138.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -28.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.21 | kJ/mol | Joback Calculated Property |
| log10WS | -5.72 | Crippen Calculated Property | |
| logPoct/wat | 4.370 | Crippen Calculated Property | |
| McVol | 224.300 | ml/mol | McGowan Calculated Property |
| Pc | 2537.93 | kPa | Joback Calculated Property |
| Inp | 2660.00 | NIST | |
| Tboil | 844.13 | K | Joback Calculated Property |
| Tc | 1121.48 | K | Joback Calculated Property |
| Tfus | 501.31 | K | Joback Calculated Property |
| Vc | 0.826 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [557.85; 611.40] | J/mol×K | [844.13; 1121.48] | 
|
| Cp,gas | 557.85 | J/mol×K | 844.13 | Joback Calculated Property |
| Cp,gas | 569.96 | J/mol×K | 890.35 | Joback Calculated Property |
| Cp,gas | 580.70 | J/mol×K | 936.58 | Joback Calculated Property |
| Cp,gas | 590.14 | J/mol×K | 982.80 | Joback Calculated Property |
| Cp,gas | 598.36 | J/mol×K | 1029.03 | Joback Calculated Property |
| Cp,gas | 605.42 | J/mol×K | 1075.25 | Joback Calculated Property |
| Cp,gas | 611.40 | J/mol×K | 1121.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Methylthio)benzoic acid, 3-iodobenzyl ester.
Sources
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