- InChI
- InChI=1S/C14H13BrF4O4/c1-8(14(17,18)19)22-12(20)3-2-4-13(21)23-11-6-5-9(16)7-10(11)15/h5-8H,2-4H2,1H3
- InChI Key
- JAQSBRFFGSCRFN-UHFFFAOYSA-N
- Formula
- C14H13BrF4O4
- SMILES
-
CC(OC(=O)CCCC(=O)Oc1ccc(F)cc1B
r)C(F)(F)F - Molecular Weight1
- 401.15
- 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 | 0.7737 | Relay (1.0) Calculated Property | |
| ΔfG° | -1072.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1525.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.158 | Crippen Calculated Property | |
| McVol | 223.820 | ml/mol | McGowan Calculated Property |
| Pc | 1970.05 | kPa | Joback Calculated Property |
| Inp | [1845.00; 1845.00] |
|
|
| Inp | 1845.00 | NIST | |
| Inp | 1845.00 | NIST | |
| Tboil | 576.11 | K | Relay (1.0) Calculated Property |
| Tc | 763.15 | K | Relay (1.0) Calculated Property |
| Tfus | 315.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.799 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [610.16; 665.22] | J/mol×K | [768.51; 968.93] |
|
| Cp,gas | 610.16 | J/mol×K | 768.51 | Joback Calculated Property |
| Cp,gas | 621.31 | J/mol×K | 801.91 | Joback Calculated Property |
| Cp,gas | 631.63 | J/mol×K | 835.32 | Joback Calculated Property |
| Cp,gas | 641.15 | J/mol×K | 868.72 | Joback Calculated Property |
| Cp,gas | 649.91 | J/mol×K | 902.12 | Joback Calculated Property |
| Cp,gas | 657.92 | J/mol×K | 935.53 | Joback Calculated Property |
| Cp,gas | 665.22 | J/mol×K | 968.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-bromo-4-fluorophenyl ester.
Sources
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