- InChI
- InChI=1S/C13H11BrClF3O4/c14-7-10(13(16,17)18)22-12(20)5-4-11(19)21-9-3-1-2-8(15)6-9/h1-3,6,10H,4-5,7H2
- InChI Key
- UVNMXASQOXMWOH-UHFFFAOYSA-N
- Formula
- C13H11BrClF3O4
- SMILES
-
O=C(CCC(=O)OC(CBr)C(F)(F)F)Oc1
cccc(Cl)c1 - Molecular Weight1
- 403.58
- 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 | 0.7767 | Relay (1.0) Calculated Property | |
| ΔfG° | -888.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1356.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.895 | Crippen Calculated Property | |
| McVol | 220.200 | ml/mol | McGowan Calculated Property |
| Pc | 2195.89 | kPa | Joback Calculated Property |
| Inp | 2022.00 | NIST | |
| Tboil | 602.33 | K | Relay (1.0) Calculated Property |
| Tc | 782.93 | K | Relay (1.0) Calculated Property |
| Tfus | 331.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.755 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [573.19; 622.44] | J/mol×K | [778.81; 990.45] | 
|
| Cp,gas | 573.19 | J/mol×K | 778.81 | Joback Calculated Property |
| Cp,gas | 583.41 | J/mol×K | 814.08 | Joback Calculated Property |
| Cp,gas | 592.77 | J/mol×K | 849.36 | Joback Calculated Property |
| Cp,gas | 601.31 | J/mol×K | 884.63 | Joback Calculated Property |
| Cp,gas | 609.08 | J/mol×K | 919.90 | Joback Calculated Property |
| Cp,gas | 616.11 | J/mol×K | 955.17 | Joback Calculated Property |
| Cp,gas | 622.44 | J/mol×K | 990.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, 3-chlorophenyl 1-bromo-3,3,3-trifluoroprop-2-yl ester.
Sources
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