Chemical Properties of Sebacic acid, 4-bromo-2,6-difluorobenzyl isobutyl ester

Sebacic acid, 4-bromo-2,6-difluorobenzyl isobutyl ester

InChI
InChI=1S/C21H29BrF2O4/c1-15(2)13-27-20(25)9-7-5-3-4-6-8-10-21(26)28-14-17-18(23)11-16(22)12-19(17)24/h11-12,15H,3-10,13-14H2,1-2H3
InChI Key
KEPYQZZFUCABIW-UHFFFAOYSA-N
Formula
C21H29BrF2O4
SMILES
CC(C)COC(=O)CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F
Molecular Weight1
463.36
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Physical Properties

Property Value Unit Source
ΔfH°gas -1184.93 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 59.68 kJ/mol Joback Calculated Property
ΔvapH° 108.59 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 6.091 Crippen Calculated Property
McVol 318.910 ml/mol McGowan Calculated Property
Pc 1148.32 kPa Joback Calculated Property
Inp [2734.00; 2734.00]   Show Hide
Inp 2734.00 NIST
Inp 2734.00 NIST
Tboil 661.61 K Relay (1.0) Calculated Property
Tc 855.14 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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 [464.11; 1015.06] 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 A6.23000e+01
Coefficient B1.69954e+00
Coefficient C-8.66880e-04
Coefficient D1.20100e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 464.11 J/mol×K 273.00 Calculated Property
Cp,gas 560.38 J/mol×K 353.78 Calculated Property
Cp,gas 647.00 J/mol×K 434.56 Calculated Property
Cp,gas 724.35 J/mol×K 515.33 Calculated Property
Cp,gas 792.81 J/mol×K 596.11 Calculated Property
Cp,gas 852.76 J/mol×K 676.89 Calculated Property
Cp,gas 904.58 J/mol×K 757.67 Calculated Property
Cp,gas 948.65 J/mol×K 838.44 Calculated Property
Cp,gas 985.35 J/mol×K 919.22 Calculated Property
Cp,gas 1015.06 J/mol×K 1000.00 Calculated Property

Similar Compounds

Sebacic acid, 4-bromo-2,6-difluorobenzyl propyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl isobutyl ester. Sebacic acid, 4-bromo-2,6-difluorobenzyl butyl ester. Sebacic acid, 4-bromo-2,6-difluorobenzyl pentyl ester. Sebacic acid, 4-bromo-2,6-difluorobenzyl nonyl ester. Sebacic acid, 4-bromo-2,6-difluorobenzyl heptyl ester. Sebacic acid, 4-bromo-2,6-difluorobenzyl octyl ester. Sebacic acid, 4-bromo-2,6-difluorobenzyl hexyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl tridecyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl dodecyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl tetradecyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl hexadecyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl octyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl decyl ester. Glutaric acid, 2,6-difluoro-4-bromobenzyl undecyl ester.

Find more compounds similar to Sebacic acid, 4-bromo-2,6-difluorobenzyl isobutyl ester.

Sources

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