- InChI
- InChI=1S/C17H15BrO3/c18-11-13-10-17(16(20)21-13,12-6-2-1-3-7-12)14-8-4-5-9-15(14)19/h1-9,13,19H,10-11H2
- InChI Key
- RBRMYLBOSHCYII-UHFFFAOYSA-N
- Formula
- C17H15BrO3
- SMILES
-
O=C1OC(CBr)CC1(c1ccccc1)c1cccc
c1O - Molecular Weight1
- 347.20
- CAS
- 94574-85-3
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6760 | Relay (1.0) Calculated Property | |
| ΔfG° | -8.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -309.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.389 | Crippen Calculated Property | |
| McVol | 222.820 | ml/mol | McGowan Calculated Property |
| Pc | 3257.86 | kPa | Joback Calculated Property |
| Tboil | 651.20 | K | Relay (1.0) Calculated Property |
| Tc | 975.74 | K | Relay (1.0) Calculated Property |
| Tfus | 399.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.752 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [665.98; 786.96] | J/mol×K | [894.12; 1181.48] | 
|
| Cp,gas | 665.98 | J/mol×K | 894.12 | Joback Calculated Property |
| Cp,gas | 684.27 | J/mol×K | 942.01 | Joback Calculated Property |
| Cp,gas | 702.78 | J/mol×K | 989.91 | Joback Calculated Property |
| Cp,gas | 721.92 | J/mol×K | 1037.80 | Joback Calculated Property |
| Cp,gas | 742.06 | J/mol×K | 1085.69 | Joback Calculated Property |
| Cp,gas | 763.61 | J/mol×K | 1133.58 | Joback Calculated Property |
| Cp,gas | 786.96 | J/mol×K | 1181.48 | Joback Calculated Property |
Similar Compounds
Sources
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