Chemical Properties of Isophthalic acid, 2-bromo-4-fluorophenyl isobutyl ester

Isophthalic acid, 2-bromo-4-fluorophenyl isobutyl ester

InChI
InChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3
InChI Key
VDQQAFYESLIENV-UHFFFAOYSA-N
Formula
C18H16BrFO4
SMILES
CC(C)COC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1
Molecular Weight1
395.22
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Physical Properties

Property Value Unit Source
ΔfusH° 42.87 kJ/mol Joback Calculated Property
log10WS -5.96 Relay (1.0) Calculated Property
logPoct/wat 4.620 Crippen Calculated Property
McVol 251.110 ml/mol McGowan Calculated Property
Inp [2615.00; 2615.00]   Show Hide
Inp 2615.00 NIST
Inp 2615.00 NIST
Tboil 653.50 K Relay (1.0) Calculated Property
Tfus 334.67 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [335.01; 734.69] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A2.50310e+01
Coefficient B1.32384e+00
Coefficient C-7.18480e-04
Coefficient D1.04300e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 335.01 J/mol×K 273.00 Calculated Property
Cp,gas 408.07 J/mol×K 353.78 Calculated Property
Cp,gas 473.20 J/mol×K 434.56 Calculated Property
Cp,gas 530.72 J/mol×K 515.33 Calculated Property
Cp,gas 580.97 J/mol×K 596.11 Calculated Property
Cp,gas 624.28 J/mol×K 676.89 Calculated Property
Cp,gas 660.98 J/mol×K 757.67 Calculated Property
Cp,gas 691.39 J/mol×K 838.44 Calculated Property
Cp,gas 715.85 J/mol×K 919.22 Calculated Property
Cp,gas 734.69 J/mol×K 1000.00 Calculated Property

Similar Compounds

Isophthalic acid, 2-bromo-4-fluorophenyl propyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl butyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl pentyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl hexyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl isohexyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl dodecyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl heptyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl nonyl ester. Isophthalic acid, 2-bromo-4-fluorophenyl octyl ester. Isophthalic acid, 4-bromophenyl isobutyl ester. Isophthalic acid, 2-fluorophenyl isobutyl ester. Isophthalic acid, 4-chlorophenyl isobutyl ester. Isophthalic acid, isobutyl 2-methylphenyl ester. Isophthalic acid, isobutyl phenyl ester. Isophthalic acid, 4-cyanophenyl isobutyl ester.

Find more compounds similar to Isophthalic acid, 2-bromo-4-fluorophenyl isobutyl ester.

Sources

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