- InChI
- InChI=1S/C17H22BrFO4/c1-11(2)6-5-9-22-15(20)17(3,4)16(21)23-14-8-7-12(19)10-13(14)18/h7-8,10-11H,5-6,9H2,1-4H3
- InChI Key
- IZYKXWIDMNVRKT-UHFFFAOYSA-N
- Formula
- C17H22BrFO4
- SMILES
-
CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1c
cc(F)cc1Br - Molecular Weight1
- 389.26
- 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° | -462.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -854.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.28 | kJ/mol | Joback Calculated Property |
| log10WS | -5.43 | Crippen Calculated Property | |
| logPoct/wat | 4.499 | Crippen Calculated Property | |
| McVol | 260.780 | ml/mol | McGowan Calculated Property |
| Pc | 1727.46 | kPa | Joback Calculated Property |
| Inp | 2065.00 | NIST | |
| Tboil | 839.34 | K | Joback Calculated Property |
| Tc | 1054.66 | K | Joback Calculated Property |
| Tfus | 524.94 | K | Joback Calculated Property |
| Vc | 0.991 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [752.23; 818.57] | J/mol×K | [839.34; 1054.66] | 
|
| Cp,gas | 752.23 | J/mol×K | 839.34 | Joback Calculated Property |
| Cp,gas | 765.77 | J/mol×K | 875.23 | Joback Calculated Property |
| Cp,gas | 778.26 | J/mol×K | 911.11 | Joback Calculated Property |
| Cp,gas | 789.75 | J/mol×K | 947.00 | Joback Calculated Property |
| Cp,gas | 800.26 | J/mol×K | 982.89 | Joback Calculated Property |
| Cp,gas | 809.86 | J/mol×K | 1018.77 | Joback Calculated Property |
| Cp,gas | 818.57 | J/mol×K | 1054.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, 2-bromo-4-fluorophenyl isohexyl ester.
Sources
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