- InChI
- InChI=1S/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3
- InChI Key
- MRDOFVRMTNWMDA-UHFFFAOYSA-N
- Formula
- C23H20Br2O5S
- SMILES
-
Cc1cc(C2(c3cc(C)c(O)c(Br)c3C)O
S(=O)(=O)c3ccccc32)c(C)c(Br)c1 O - Molecular Weight1
- 568.27
- CAS
- 216771-60-7
- 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° | -360.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -684.63 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 67.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 138.05 | kJ/mol | Joback Calculated Property |
| log10WS | -8.03 | Crippen Calculated Property | |
| logPoct/wat | 5.867 | Crippen Calculated Property | |
| McVol | 333.490 | ml/mol | McGowan Calculated Property |
| Pc | 3072.75 | kPa | Joback Calculated Property |
| Tboil | 1194.86 | K | Joback Calculated Property |
| Tc | 1476.27 | K | Joback Calculated Property |
| Tfus | 1014.93 | K | Joback Calculated Property |
| Vc | 1.149 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1088.04; 1385.42] | J/mol×K | [1194.86; 1476.27] | 
|
| Cp,gas | 1088.04 | J/mol×K | 1194.86 | Joback Calculated Property |
| Cp,gas | 1125.18 | J/mol×K | 1241.76 | Joback Calculated Property |
| Cp,gas | 1166.59 | J/mol×K | 1288.66 | Joback Calculated Property |
| Cp,gas | 1212.78 | J/mol×K | 1335.57 | Joback Calculated Property |
| Cp,gas | 1264.29 | J/mol×K | 1382.47 | Joback Calculated Property |
| Cp,gas | 1321.66 | J/mol×K | 1429.37 | Joback Calculated Property |
| Cp,gas | 1385.42 | J/mol×K | 1476.27 | Joback Calculated Property |
Similar Compounds
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Sources
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