- InChI
- InChI=1S/C17H21BrF2O4/c1-2-3-4-8-23-16(21)6-5-7-17(22)24-11-13-14(19)9-12(18)10-15(13)20/h9-10H,2-8,11H2,1H3
- InChI Key
- UUYIOATUHYYMFM-UHFFFAOYSA-N
- Formula
- C17H21BrF2O4
- SMILES
-
CCCCCOC(=O)CCCC(=O)OCc1c(F)cc(
Br)cc1F - Molecular Weight1
- 407.25
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -667.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1047.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 49.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.81 | kJ/mol | Joback Calculated Property |
| log10WS | -6.09 | Crippen Calculated Property | |
| logPoct/wat | 4.674 | Crippen Calculated Property | |
| McVol | 262.550 | ml/mol | McGowan Calculated Property |
| Pc | 1609.00 | kPa | Joback Calculated Property |
| Inp | 2380.00 | NIST | |
| Tboil | 847.26 | K | Joback Calculated Property |
| Tc | 1049.75 | K | Joback Calculated Property |
| Tfus | 550.63 | K | Joback Calculated Property |
| Vc | 1.026 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [756.62; 819.32] | J/mol×K | [847.26; 1049.75] | 
|
| Cp,gas | 756.62 | J/mol×K | 847.26 | Joback Calculated Property |
| Cp,gas | 769.41 | J/mol×K | 881.01 | Joback Calculated Property |
| Cp,gas | 781.24 | J/mol×K | 914.76 | Joback Calculated Property |
| Cp,gas | 792.14 | J/mol×K | 948.51 | Joback Calculated Property |
| Cp,gas | 802.10 | J/mol×K | 982.26 | Joback Calculated Property |
| Cp,gas | 811.16 | J/mol×K | 1016.00 | Joback Calculated Property |
| Cp,gas | 819.32 | J/mol×K | 1049.75 | Joback Calculated Property |
Similar Compounds
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Sources
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