Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, diisobutyl ester

InChI

InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3

InChI Key

QUKHPBOCBWDYMW-UHFFFAOYSA-N

Formula

C16H28O4

SMILES

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

Molecular Weight¹

284.40

Other Names

• diisobutyl hexahydrophthalate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6819		Relay (1.0) Calculated Property
ΔfH°gas	-969.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.79	kJ/mol	Joback Calculated Property
ΔvapH°	78.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	3.191		Crippen Calculated Property
McVol	240.320	ml/mol	McGowan Calculated Property
Pc	1530.66	kPa	Joback Calculated Property
Inp	[1845.00; 1845.00]
Inp	1845.00		NIST
Inp	1845.00		NIST
Tboil	581.08	K	Relay (1.0) Calculated Property
Tc	778.58	K	Relay (1.0) Calculated Property
Tfus	293.20	K	Relay (1.0) Calculated Property
Vc	0.879	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
n0	[1.45300; 1.45300]		[293.10; 293.20]
n0	1.45300		293.10	Isobaric vapor liquid equilibria of the binary system maleic anhydride and di-isobutyl hexahydrophthalate at 2.67, 5.33 and 8.00 kPa
n0	1.45300		293.20	Isothermal (vapor + liquid) equilibria of maleic anhydride + di-isobutyl hexahydrophthalate and maleic anhydride + di-n-butyl phthalate systems at T= (413.2, 433.2 and 453.2) K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[341.09; 853.81]	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			-2.38680e+01
Coefficient B			1.52168e+00
Coefficient C			-6.89400e-04
Coefficient D			4.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	341.09	J/mol×K	273.00	Calculated Property
Cp,gas	430.19	J/mol×K	353.78	Calculated Property
Cp,gas	510.93	J/mol×K	434.56	Calculated Property
Cp,gas	583.43	J/mol×K	515.33	Calculated Property
Cp,gas	647.86	J/mol×K	596.11	Calculated Property
Cp,gas	704.35	J/mol×K	676.89	Calculated Property
Cp,gas	753.05	J/mol×K	757.67	Calculated Property
Cp,gas	794.10	J/mol×K	838.44	Calculated Property
Cp,gas	827.63	J/mol×K	919.22	Calculated Property
Cp,gas	853.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0049892; 0.0001234]	Pa×s	[327.88; 625.67]	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			-1.30736e+01
Coefficient B			2.54866e+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.			327.88
Temperature range, max.			625.67
η	0.0049892	Pa×s	327.88	Calculated Property
η	0.0024467	Pa×s	360.97	Calculated Property
η	0.0013524	Pa×s	394.06	Calculated Property
η	0.0008195	Pa×s	427.14	Calculated Property
η	0.0005336	Pa×s	460.23	Calculated Property
η	0.0003681	Pa×s	493.32	Calculated Property
η	0.0002660	Pa×s	526.41	Calculated Property
η	0.0001998	Pa×s	559.49	Calculated Property
η	0.0001549	Pa×s	592.58	Calculated Property
η	0.0001234	Pa×s	625.67	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, diisobutyl ester.

Mixtures

• Maleic anhydride + 1,2-Cyclohexanedicarboxylic acid, diisobutyl ester
• Water + 1,2-Cyclohexanedicarboxylic acid, diisobutyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Isobaric vapor liquid equilibria of the binary system maleic anhydride and di-isobutyl hexahydrophthalate at 2.67, 5.33 and 8.00 kPa
• Isothermal (vapor + liquid) equilibria of maleic anhydride + di-isobutyl hexahydrophthalate and maleic anhydride + di-n-butyl phthalate systems at T= (413.2, 433.2 and 453.2) K
• Liquid-Liquid Equilibria for the Binary Systems (Water + Di-n-butyl Phthalate), (Water + Di-ethyl Phthalate), and (Water + Di-isobutyl Hexahydrophthalate) from (298.2 to 348.2) K
• Joback Method
• McGowan Method
• NIST Webbook

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