- InChI
- InChI=1S/C15H13BrO2S/c1-19-14-7-3-5-12(9-14)15(17)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
- InChI Key
- BCIQRQOVGVBAHB-UHFFFAOYSA-N
- Formula
- C15H13BrO2S
- SMILES
-
CSc1cccc(C(=O)OCc2cccc(Br)c2)c
1 - Molecular Weight1
- 337.23
- 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° | 94.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -79.41 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.27 | kJ/mol | Joback Calculated Property |
| log10WS | -5.73 | Crippen Calculated Property | |
| logPoct/wat | 4.528 | Crippen Calculated Property | |
| McVol | 215.980 | ml/mol | McGowan Calculated Property |
| Pc | 2787.66 | kPa | Joback Calculated Property |
| Inp | [2553.00; 2553.00] |
|
|
| Inp | 2553.00 | NIST | |
| Inp | 2553.00 | NIST | |
| Tboil | 817.15 | K | Joback Calculated Property |
| Tc | 1080.96 | K | Joback Calculated Property |
| Tfus | 503.05 | K | Joback Calculated Property |
| Vc | 0.799 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [549.48; 606.21] | J/mol×K | [817.15; 1080.96] |
|
| Cp,gas | 549.48 | J/mol×K | 817.15 | Joback Calculated Property |
| Cp,gas | 561.98 | J/mol×K | 861.12 | Joback Calculated Property |
| Cp,gas | 573.19 | J/mol×K | 905.09 | Joback Calculated Property |
| Cp,gas | 583.16 | J/mol×K | 949.06 | Joback Calculated Property |
| Cp,gas | 591.95 | J/mol×K | 993.03 | Joback Calculated Property |
| Cp,gas | 599.62 | J/mol×K | 1037.00 | Joback Calculated Property |
| Cp,gas | 606.21 | J/mol×K | 1080.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Methylthio)benzoic acid, 3-bromobenzyl ester.
Sources
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