- InChI
- InChI=1S/C15H12BrFO2/c16-13-10-12(17)7-8-14(13)19-15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2
- InChI Key
- SVZVYAAOCLXEJA-UHFFFAOYSA-N
- Formula
- C15H12BrFO2
- SMILES
- O=C(CCc1ccccc1)Oc1ccc(F)cc1Br
- Molecular Weight1
- 323.16
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6470 | Relay (1.0) Calculated Property | |
| ΔfG° | -133.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -350.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.126 | Crippen Calculated Property | |
| McVol | 201.400 | ml/mol | McGowan Calculated Property |
| Pc | 2613.74 | kPa | Joback Calculated Property |
| Inp | [2008.00; 2008.00] |
|
|
| Inp | 2008.00 | NIST | |
| Inp | 2008.00 | NIST | |
| Tboil | 616.50 | K | Relay (1.0) Calculated Property |
| Tc | 865.22 | K | Relay (1.0) Calculated Property |
| Tfus | 311.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.720 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [508.66; 571.15] | J/mol×K | [747.64; 986.46] |
|
| Cp,gas | 508.66 | J/mol×K | 747.64 | Joback Calculated Property |
| Cp,gas | 521.57 | J/mol×K | 787.44 | Joback Calculated Property |
| Cp,gas | 533.41 | J/mol×K | 827.25 | Joback Calculated Property |
| Cp,gas | 544.23 | J/mol×K | 867.05 | Joback Calculated Property |
| Cp,gas | 554.09 | J/mol×K | 906.85 | Joback Calculated Property |
| Cp,gas | 563.05 | J/mol×K | 946.66 | Joback Calculated Property |
| Cp,gas | 571.15 | J/mol×K | 986.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylpropionic acid, 2-bromo-4-fluorophenyl ester.
Sources
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