Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 3-chlorophenyl isobutyl ester

InChI

InChI=1S/C18H23ClO4/c1-12(2)11-22-17(20)15-8-3-4-9-16(15)18(21)23-14-7-5-6-13(19)10-14/h5-7,10,12,15-16H,3-4,8-9,11H2,1-2H3

InChI Key

KTECVHABHIPEJX-UHFFFAOYSA-N

Formula

C18H23ClO4

SMILES

CC(C)COC(=O)C1CCCCC1C(=O)Oc1cccc(Cl)c1

Molecular Weight¹

338.83

• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	38.35	kJ/mol	Joback Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-5.21		Relay (1.0) Calculated Property
logPoct/wat	4.251		Crippen Calculated Property
McVol	256.980	ml/mol	McGowan Calculated Property
Inp	[2366.00; 2366.00]
Inp	2366.00		NIST
Inp	2366.00		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 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	[342.53; 843.16]	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			-3.07190e+01
Coefficient B			1.57414e+00
Coefficient C			-7.79560e-04
Coefficient D			7.93000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	342.53	J/mol×K	273.00	Calculated Property
Cp,gas	432.12	J/mol×K	353.78	Calculated Property
Cp,gas	512.63	J/mol×K	434.56	Calculated Property
Cp,gas	584.31	J/mol×K	515.33	Calculated Property
Cp,gas	647.43	J/mol×K	596.11	Calculated Property
Cp,gas	702.21	J/mol×K	676.89	Calculated Property
Cp,gas	748.93	J/mol×K	757.67	Calculated Property
Cp,gas	787.83	J/mol×K	838.44	Calculated Property
Cp,gas	819.15	J/mol×K	919.22	Calculated Property
Cp,gas	843.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012585; 0.0000897]	Pa×s	[434.28; 726.30]	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			-1.32465e+01
Coefficient B			2.85264e+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.			434.28
Temperature range, max.			726.30
η	0.0012585	Pa×s	434.28	Calculated Property
η	0.0007971	Pa×s	466.73	Calculated Property
η	0.0005358	Pa×s	499.17	Calculated Property
η	0.0003780	Pa×s	531.62	Calculated Property
η	0.0002776	Pa×s	564.07	Calculated Property
η	0.0002109	Pa×s	596.52	Calculated Property
η	0.0001648	Pa×s	628.96	Calculated Property
η	0.0001319	Pa×s	661.41	Calculated Property
η	0.0001078	Pa×s	693.86	Calculated Property
η	0.0000897	Pa×s	726.30	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 3-chlorophenyl 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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