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

InChI

InChI=1S/C19H31ClO4/c1-13(2)11-23-18(21)15-8-4-5-9-16(15)19(22)24-12-14-7-3-6-10-17(14)20/h13-17H,3-12H2,1-2H3

InChI Key

VITSSUIDGHFLAL-UHFFFAOYSA-N

Formula

C19H31ClO4

SMILES

CC(C)COC(=O)C1CCCCC1C(=O)OCC1CCCCC1Cl

Molecular Weight¹

358.90

• 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°	40.19	kJ/mol	Joback Calculated Property
logPoct/wat	4.333		Crippen Calculated Property
McVol	283.970	ml/mol	McGowan Calculated Property
Inp	[2463.00; 2463.00]
Inp	2463.00		NIST
Inp	2463.00		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	[382.60; 1008.05]	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			-7.16880e+01
Coefficient B			1.90314e+00
Coefficient C			-8.95400e-04
Coefficient D			7.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.60	J/mol×K	273.00	Calculated Property
Cp,gas	492.72	J/mol×K	353.78	Calculated Property
Cp,gas	592.15	J/mol×K	434.56	Calculated Property
Cp,gas	681.13	J/mol×K	515.33	Calculated Property
Cp,gas	759.87	J/mol×K	596.11	Calculated Property
Cp,gas	828.60	J/mol×K	676.89	Calculated Property
Cp,gas	887.56	J/mol×K	757.67	Calculated Property
Cp,gas	936.97	J/mol×K	838.44	Calculated Property
Cp,gas	977.06	J/mol×K	919.22	Calculated Property
Cp,gas	1008.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021125; 0.0001038]	Pa×s	[409.75; 724.64]	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			-1.30939e+01
Coefficient B			2.84122e+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.			409.75
Temperature range, max.			724.64
η	0.0021125	Pa×s	409.75	Calculated Property
η	0.0012243	Pa×s	444.74	Calculated Property
η	0.0007683	Pa×s	479.73	Calculated Property
η	0.0005137	Pa×s	514.71	Calculated Property
η	0.0003615	Pa×s	549.70	Calculated Property
η	0.0002653	Pa×s	584.69	Calculated Property
η	0.0002017	Pa×s	619.68	Calculated Property
η	0.0001578	Pa×s	654.66	Calculated Property
η	0.0001266	Pa×s	689.65	Calculated Property
η	0.0001038	Pa×s	724.64	Calculated Property

Similar Compounds

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