- InChI
- InChI=1S/C13H5BrF10O4/c14-6-1-2-7(28-9(26)11(17,18)13(22,23)24)5(3-6)4-27-8(25)10(15,16)12(19,20)21/h1-3H,4H2
- InChI Key
- PFQQFEFDFVAAAY-UHFFFAOYSA-N
- Formula
- C13H5BrF10O4
- SMILES
-
O=C(OCc1cc(Br)ccc1OC(=O)C(F)(F
)C(F)(F)F)C(F)(F)C(F)(F)F - Molecular Weight1
- 495.06
- 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 | 0.7189 | Relay (1.0) Calculated Property | |
| ΔfG° | -2238.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2660.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.793 | Crippen Calculated Property | |
| McVol | 220.350 | ml/mol | McGowan Calculated Property |
| Pc | 1768.38 | kPa | Joback Calculated Property |
| Inp | [1332.00; 1332.00] |
|
|
| Inp | 1332.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Tboil | 526.58 | K | Relay (1.0) Calculated Property |
| Tc | 701.01 | K | Relay (1.0) Calculated Property |
| Tfus | 320.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.814 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [612.20; 653.44] | J/mol×K | [732.00; 916.75] |
|
| Cp,gas | 612.20 | J/mol×K | 732.00 | Joback Calculated Property |
| Cp,gas | 620.74 | J/mol×K | 762.79 | Joback Calculated Property |
| Cp,gas | 628.54 | J/mol×K | 793.58 | Joback Calculated Property |
| Cp,gas | 635.64 | J/mol×K | 824.37 | Joback Calculated Property |
| Cp,gas | 642.11 | J/mol×K | 855.17 | Joback Calculated Property |
| Cp,gas | 648.02 | J/mol×K | 885.96 | Joback Calculated Property |
| Cp,gas | 653.44 | J/mol×K | 916.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromo-2-hydroxybenzyl alcohol, bis(pentafluoropropionate).
Sources
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