- InChI
- InChI=1S/C26H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-17-31-25(29)20-13-12-14-21(18-20)26(30)32-24-16-15-22(28)19-23(24)27/h12-16,18-19H,2-11,17H2,1H3
- InChI Key
- IVPNSBSFCHWQKQ-UHFFFAOYSA-N
- Formula
- C26H32BrFO4
- SMILES
-
CCCCCCCCCCCCOC(=O)c1cccc(C(=O)
Oc2ccc(F)cc2Br)c1 - Molecular Weight1
- 507.43
- 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 | 1.2125 | Relay (1.0) Calculated Property | |
| ΔfG° | -284.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -894.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 63.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.885 | Crippen Calculated Property | |
| McVol | 363.830 | ml/mol | McGowan Calculated Property |
| Pc | 1125.32 | kPa | Joback Calculated Property |
| Tboil | 712.45 | K | Relay (1.0) Calculated Property |
| Tc | 956.05 | K | Relay (1.0) Calculated Property |
| Tfus | 323.57 | K | Relay (1.0) Calculated Property |
| Vc | 1.336 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1174.98; 1228.19] | J/mol×K | [1080.59; 1322.95] | 
|
| Cp,gas | 1174.98 | J/mol×K | 1080.59 | Joback Calculated Property |
| Cp,gas | 1187.30 | J/mol×K | 1120.98 | Joback Calculated Property |
| Cp,gas | 1198.14 | J/mol×K | 1161.38 | Joback Calculated Property |
| Cp,gas | 1207.57 | J/mol×K | 1201.77 | Joback Calculated Property |
| Cp,gas | 1215.68 | J/mol×K | 1242.17 | Joback Calculated Property |
| Cp,gas | 1222.52 | J/mol×K | 1282.56 | Joback Calculated Property |
| Cp,gas | 1228.19 | J/mol×K | 1322.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 2-bromo-4-fluorophenyl dodecyl ester.
Sources
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