Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl nonyl ester

InChI

InChI=1S/C23H33BrO4/c1-2-3-4-5-6-7-10-17-27-22(25)20-11-8-9-12-21(20)23(26)28-19-15-13-18(24)14-16-19/h13-16,20-21H,2-12,17H2,1H3

InChI Key

AOEGNDJRHKSQKR-UHFFFAOYSA-N

Formula

C23H33BrO4

SMILES

CCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(Br)cc1

Molecular Weight¹

453.42

• 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	55.91	kJ/mol	Joback Calculated Property
logPoct/wat	6.455		Crippen Calculated Property
McVol	332.690	ml/mol	McGowan Calculated Property
Inp	[3056.00; 3056.00]
Inp	3056.00		NIST
Inp	3056.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[449.50; 1101.38]	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			-3.82820e+01
Coefficient B			2.07462e+00
Coefficient C			-1.09936e-03
Coefficient D			1.64400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	449.50	J/mol×K	273.00	Calculated Property
Cp,gas	565.36	J/mol×K	353.78	Calculated Property
Cp,gas	669.14	J/mol×K	434.56	Calculated Property
Cp,gas	761.38	J/mol×K	515.33	Calculated Property
Cp,gas	842.59	J/mol×K	596.11	Calculated Property
Cp,gas	913.29	J/mol×K	676.89	Calculated Property
Cp,gas	974.00	J/mol×K	757.67	Calculated Property
Cp,gas	1025.23	J/mol×K	838.44	Calculated Property
Cp,gas	1067.52	J/mol×K	919.22	Calculated Property
Cp,gas	1101.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004561; 0.0000491]	Pa×s	[535.51; 825.19]	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			-1.40402e+01
Coefficient B			3.39908e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			535.51
Temperature range, max.			825.19
η	0.0004561	Pa×s	535.51	Calculated Property
η	0.0003182	Pa×s	567.70	Calculated Property
η	0.0002308	Pa×s	599.88	Calculated Property
η	0.0001730	Pa×s	632.07	Calculated Property
η	0.0001333	Pa×s	664.26	Calculated Property
η	0.0001052	Pa×s	696.44	Calculated Property
η	0.0000848	Pa×s	728.63	Calculated Property
η	0.0000696	Pa×s	760.82	Calculated Property
η	0.0000581	Pa×s	793.00	Calculated Property
η	0.0000491	Pa×s	825.19	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl nonyl ester.

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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