Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, (2-chlorocyclohexyl)methyl heptyl ester

InChI

InChI=1S/C22H37ClO4/c1-2-3-4-5-10-15-26-21(24)18-12-7-8-13-19(18)22(25)27-16-17-11-6-9-14-20(17)23/h17-20H,2-16H2,1H3

InChI Key

JDTGCOOJAVKGSY-UHFFFAOYSA-N

Formula

C22H37ClO4

SMILES

CCCCCCCOC(=O)C1CCCCC1C(=O)OCC1CCCCC1Cl

Molecular Weight¹

400.98

• 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°	51.48	kJ/mol	Joback Calculated Property
logPoct/wat	5.647		Crippen Calculated Property
McVol	326.240	ml/mol	McGowan Calculated Property
Inp	[2808.00; 2808.00]
Inp	2808.00		NIST
Inp	2808.00		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	[446.56; 1162.29]	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			-7.27330e+01
Coefficient B			2.18222e+00
Coefficient C			-1.05540e-03
Coefficient D			1.08200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	446.56	J/mol×K	273.00	Calculated Property
Cp,gas	571.99	J/mol×K	353.78	Calculated Property
Cp,gas	685.14	J/mol×K	434.56	Calculated Property
Cp,gas	786.36	J/mol×K	515.33	Calculated Property
Cp,gas	876.00	J/mol×K	596.11	Calculated Property
Cp,gas	954.38	J/mol×K	676.89	Calculated Property
Cp,gas	1021.86	J/mol×K	757.67	Calculated Property
Cp,gas	1078.78	J/mol×K	838.44	Calculated Property
Cp,gas	1125.47	J/mol×K	919.22	Calculated Property
Cp,gas	1162.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012107; 0.0000799]	Pa×s	[458.56; 769.34]	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			-1.34461e+01
Coefficient B			3.08588e+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.			458.56
Temperature range, max.			769.34
η	0.0012107	Pa×s	458.56	Calculated Property
η	0.0007557	Pa×s	493.09	Calculated Property
η	0.0005018	Pa×s	527.62	Calculated Property
η	0.0003503	Pa×s	562.15	Calculated Property
η	0.0002550	Pa×s	596.68	Calculated Property
η	0.0001921	Pa×s	631.21	Calculated Property
η	0.0001491	Pa×s	665.74	Calculated Property
η	0.0001186	Pa×s	700.28	Calculated Property
η	0.0000965	Pa×s	734.81	Calculated Property
η	0.0000799	Pa×s	769.34	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, (2-chlorocyclohexyl)methyl heptyl 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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