- InChI
- InChI=1S/C15H5BrF14O4/c16-6-1-2-7(34-9(32)11(19,20)13(23,24)15(28,29)30)5(3-6)4-33-8(31)10(17,18)12(21,22)14(25,26)27/h1-3H,4H2
- InChI Key
- URDSXNBHYUATFX-UHFFFAOYSA-N
- Formula
- C15H5BrF14O4
- SMILES
-
O=C(OCc1cc(Br)ccc1OC(=O)C(F)(F
)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F )C(F)(F)F - Molecular Weight1
- 595.08
- 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 | 0.7994 | Relay (1.0) Calculated Property | |
| ΔfG° | -2995.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3503.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.064 | Crippen Calculated Property | |
| McVol | 255.610 | ml/mol | McGowan Calculated Property |
| Pc | 1359.63 | kPa | Joback Calculated Property |
| Inp | [1390.00; 1390.00] |
|
|
| Inp | 1390.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Tboil | 551.12 | K | Relay (1.0) Calculated Property |
| Tc | 712.03 | K | Relay (1.0) Calculated Property |
| Tfus | 331.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.964 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [751.76; 791.76] | J/mol×K | [768.38; 947.70] |
|
| Cp,gas | 751.76 | J/mol×K | 768.38 | Joback Calculated Property |
| Cp,gas | 760.02 | J/mol×K | 798.27 | Joback Calculated Property |
| Cp,gas | 767.52 | J/mol×K | 828.15 | Joback Calculated Property |
| Cp,gas | 774.35 | J/mol×K | 858.04 | Joback Calculated Property |
| Cp,gas | 780.61 | J/mol×K | 887.93 | Joback Calculated Property |
| Cp,gas | 786.39 | J/mol×K | 917.81 | Joback Calculated Property |
| Cp,gas | 791.76 | J/mol×K | 947.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromo-2-hydroxybenzyl alcohol, bis(heptafluorobutyrate).
Sources
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