- InChI
- InChI=1S/C15H18BrFO5/c1-2-3-4-7-21-14(18)9-20-10-15(19)22-13-6-5-11(17)8-12(13)16/h5-6,8H,2-4,7,9-10H2,1H3
- InChI Key
- PMNQKJUELUVKFP-UHFFFAOYSA-N
- Formula
- C15H18BrFO5
- SMILES
-
CCCCCOC(=O)COCC(=O)Oc1ccc(F)cc
1Br - Molecular Weight1
- 377.20
- 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 | 0.8851 | Relay (1.0) Calculated Property | |
| ΔfG° | -584.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1020.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.244 | Crippen Calculated Property | |
| McVol | 238.470 | ml/mol | McGowan Calculated Property |
| Pc | 1961.34 | kPa | Joback Calculated Property |
| Inp | 2936.00 | NIST | |
| Tboil | 628.53 | K | Relay (1.0) Calculated Property |
| Tc | 822.47 | K | Relay (1.0) Calculated Property |
| Tfus | 299.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.866 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [664.93; 723.98] | J/mol×K | [819.67; 1027.00] | 
|
| Cp,gas | 664.93 | J/mol×K | 819.67 | Joback Calculated Property |
| Cp,gas | 677.20 | J/mol×K | 854.23 | Joback Calculated Property |
| Cp,gas | 688.49 | J/mol×K | 888.78 | Joback Calculated Property |
| Cp,gas | 698.82 | J/mol×K | 923.34 | Joback Calculated Property |
| Cp,gas | 708.18 | J/mol×K | 957.89 | Joback Calculated Property |
| Cp,gas | 716.56 | J/mol×K | 992.45 | Joback Calculated Property |
| Cp,gas | 723.98 | J/mol×K | 1027.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diglycolic acid, 2-bromo-4-fluorophenyl pentyl ester.
Sources
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