- InChI
- InChI=1S/C16H15BrO2S/c1-20-15-5-3-2-4-14(15)16(18)19-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3
- InChI Key
- NYKVGYIBLDHIQJ-UHFFFAOYSA-N
- Formula
- C16H15BrO2S
- SMILES
- CSc1ccccc1C(=O)OCCc1ccc(Br)cc1
- Molecular Weight1
- 351.26
- 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° | 102.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -100.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.49 | kJ/mol | Joback Calculated Property |
| log10WS | -5.65 | Crippen Calculated Property | |
| logPoct/wat | 4.571 | Crippen Calculated Property | |
| McVol | 230.070 | ml/mol | McGowan Calculated Property |
| Pc | 2525.19 | kPa | Joback Calculated Property |
| Inp | 2649.00 | NIST | |
| Tboil | 840.03 | K | Joback Calculated Property |
| Tc | 1098.20 | K | Joback Calculated Property |
| Tfus | 514.32 | K | Joback Calculated Property |
| Vc | 0.856 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [603.71; 662.09] | J/mol×K | [840.03; 1098.20] | 
|
| Cp,gas | 603.71 | J/mol×K | 840.03 | Joback Calculated Property |
| Cp,gas | 616.49 | J/mol×K | 883.06 | Joback Calculated Property |
| Cp,gas | 627.97 | J/mol×K | 926.09 | Joback Calculated Property |
| Cp,gas | 638.21 | J/mol×K | 969.12 | Joback Calculated Property |
| Cp,gas | 647.27 | J/mol×K | 1012.15 | Joback Calculated Property |
| Cp,gas | 655.21 | J/mol×K | 1055.17 | Joback Calculated Property |
| Cp,gas | 662.09 | J/mol×K | 1098.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Methylthio)benzoic acid, 4-bromophenethyl ester.
Sources
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