Chemical Properties of 4-(1,1-Dimethylhexyl)phenyl 4-chlorobenzoate

InChI

InChI=1S/C21H25ClO2/c1-4-5-6-15-21(2,3)17-9-13-19(14-10-17)24-20(23)16-7-11-18(22)12-8-16/h7-14H,4-6,15H2,1-3H3

InChI Key

DUUQPFSNLIDXLZ-UHFFFAOYSA-N

Formula

C21H25ClO2

SMILES

CCCCCC(C)(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1

Molecular Weight¹

344.88

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, 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	[369.84; 877.45]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.15860e+01
Coefficient B			1.79986e+00
Coefficient C			-1.14452e-03
Coefficient D			2.63700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	369.84	J/mol×K	273.00	Calculated Property
Cp,gas	463.59	J/mol×K	353.78	Calculated Property
Cp,gas	546.06	J/mol×K	434.56	Calculated Property
Cp,gas	618.08	J/mol×K	515.33	Calculated Property
Cp,gas	680.49	J/mol×K	596.11	Calculated Property
Cp,gas	734.11	J/mol×K	676.89	Calculated Property
Cp,gas	779.78	J/mol×K	757.67	Calculated Property
Cp,gas	818.34	J/mol×K	838.44	Calculated Property
Cp,gas	850.62	J/mol×K	919.22	Calculated Property
Cp,gas	877.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006252; 0.0000643]	Pa×s	[478.98; 744.70]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.37528e+01
Coefficient B			3.05370e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			478.98
Temperature range, max.			744.70
η	0.0006252	Pa×s	478.98	Calculated Property
η	0.0004318	Pa×s	508.50	Calculated Property
η	0.0003106	Pa×s	538.03	Calculated Property
η	0.0002312	Pa×s	567.55	Calculated Property
η	0.0001772	Pa×s	597.08	Calculated Property
η	0.0001392	Pa×s	626.60	Calculated Property
η	0.0001118	Pa×s	656.12	Calculated Property
η	0.0000915	Pa×s	685.65	Calculated Property
η	0.0000761	Pa×s	715.17	Calculated Property
η	0.0000643	Pa×s	744.70	Calculated Property

Similar Compounds

Find more compounds similar to 4-(1,1-Dimethylhexyl)phenyl 4-chlorobenzoate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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