Chemical Properties of 4(1,1-Dimethylhexyl)phenol, pentafluorobenzoyl ester

4(1,1-Dimethylhexyl)phenol, pentafluorobenzoyl ester

InChI
InChI=1S/C21H21F5O2/c1-4-5-6-11-21(2,3)12-7-9-13(10-8-12)28-20(27)14-15(22)17(24)19(26)18(25)16(14)23/h7-10H,4-6,11H2,1-3H3
InChI Key
WXDPLBRFRAILNJ-UHFFFAOYSA-N
Formula
C21H21F5O2
SMILES
CCCCCC(C)(C)c1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
Molecular Weight1
400.39
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Physical Properties

Property Value Unit Source
ΔfusH° 48.25 kJ/mol Joback Calculated Property
logPoct/wat 6.459 Crippen Calculated Property
McVol 275.520 ml/mol McGowan Calculated Property
Inp [2107.60; 2121.30]   Show Hide
Inp 2107.60 NIST
Inp 2114.20 NIST
Inp 2121.30 NIST
Inp 2107.60 NIST
Tfus 321.77 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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 [407.63; 892.37] 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 A3.31740e+01
Coefficient B1.61406e+00
Coefficient C-9.37960e-04
Coefficient D1.83100e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 407.63 J/mol×K 273.00 Calculated Property
Cp,gas 494.91 J/mol×K 353.78 Calculated Property
Cp,gas 572.48 J/mol×K 434.56 Calculated Property
Cp,gas 640.92 J/mol×K 515.33 Calculated Property
Cp,gas 700.82 J/mol×K 596.11 Calculated Property
Cp,gas 752.75 J/mol×K 676.89 Calculated Property
Cp,gas 797.29 J/mol×K 757.67 Calculated Property
Cp,gas 835.02 J/mol×K 838.44 Calculated Property
Cp,gas 866.52 J/mol×K 919.22 Calculated Property
Cp,gas 892.37 J/mol×K 1000.00 Calculated Property

Similar Compounds

4(1,1-Dimethylpentyl)phenol, pentafluorobenzoyl ester. 4(1,1-Dimethylbutyl)phenol, pentafluorobenzoyl ester. 4(1,1-Dimethylpropyl)phenol, pentafluorobenzoyl ester. 4-(1,1-Dimethylhexyl)phenyl 4-chlorobenzoate. Bis[4-(1,1-dimethylhexyl)phenyl] isophthalate. Bis-(4-t-octylphenyl) phthalate. 4-(1,1-Dimethylhexyl)phenyl 2,4-dichlorobenzoate. 4-n-Heptylphenol, pentafluorobenzoyl ester. 4-n-Octylphenol, pentafluorobenzoyl ester. 4-n-Nonylphenol, pentafluorobenzoyl ester. 4-n-Hexylphenol, pentafluorobenzoyl ester. 4-n-Pentylphenol, pentafluorobenzoyl ester. 4-sec-Butylphenol, pentafluorobenzoyl ester. 4(1,2,2-Trimethylpropyl)phenol, pentafluorobenzoyl ester. VERAPAMIL, M(N-BIS-DESALKYL-), AC.

Find more compounds similar to 4(1,1-Dimethylhexyl)phenol, pentafluorobenzoyl ester.

Sources

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