- InChI
- InChI=1S/C13H4BrF5O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
- InChI Key
- SUFAXCUTMNDIJO-UHFFFAOYSA-N
- Formula
- C13H4BrF5O2
- SMILES
-
O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1c
ccc(Br)c1 - Molecular Weight1
- 367.07
- 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 | 0.6726 | Relay (1.0) Calculated Property | |
| ΔfG° | -968.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -881.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.364 | Crippen Calculated Property | |
| McVol | 180.300 | ml/mol | McGowan Calculated Property |
| Pc | 2490.03 | kPa | Joback Calculated Property |
| Inp | [1786.00; 1786.00] |
|
|
| Inp | 1786.00 | NIST | |
| Inp | 1786.00 | NIST | |
| Tboil | 562.94 | K | Relay (1.0) Calculated Property |
| Tc | 804.80 | K | Relay (1.0) Calculated Property |
| Tfus | 325.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.654 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [431.66; 476.89] | J/mol×K | [718.88; 931.20] |
|
| Cp,gas | 431.66 | J/mol×K | 718.88 | Joback Calculated Property |
| Cp,gas | 440.84 | J/mol×K | 754.27 | Joback Calculated Property |
| Cp,gas | 449.35 | J/mol×K | 789.65 | Joback Calculated Property |
| Cp,gas | 457.20 | J/mol×K | 825.04 | Joback Calculated Property |
| Cp,gas | 464.40 | J/mol×K | 860.43 | Joback Calculated Property |
| Cp,gas | 470.96 | J/mol×K | 895.82 | Joback Calculated Property |
| Cp,gas | 476.89 | J/mol×K | 931.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, pentafluorophenyl ester.
Sources
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