Chemical Properties of Isophthalic acid, 3,4-dimethylcyclohexyl isobutyl ester

InChI

InChI=1S/C20H28O4/c1-13(2)12-23-19(21)16-6-5-7-17(11-16)20(22)24-18-9-8-14(3)15(4)10-18/h5-7,11,13-15,18H,8-10,12H2,1-4H3

InChI Key

SQABXCZHPURDHQ-UHFFFAOYSA-N

Formula

C20H28O4

SMILES

CC(C)COC(=O)c1cccc(C(=O)OC2CCC(C)C(C)C2)c1

Molecular Weight¹

332.44

• 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).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.40	kJ/mol	Joback Calculated Property
log10WS	-5.41		Relay (1.0) Calculated Property
logPoct/wat	4.481		Crippen Calculated Property
McVol	272.920	ml/mol	McGowan Calculated Property
Inp	[2530.00; 2530.00]
Inp	2530.00		NIST
Inp	2530.00		NIST
Tboil	647.86	K	Relay (1.0) Calculated Property
Tfus	303.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[373.82; 944.73]	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			-3.94890e+01
Coefficient B			1.73088e+00
Coefficient C			-8.12560e-04
Coefficient D			6.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	373.82	J/mol×K	273.00	Calculated Property
Cp,gas	474.08	J/mol×K	353.78	Calculated Property
Cp,gas	564.64	J/mol×K	434.56	Calculated Property
Cp,gas	645.72	J/mol×K	515.33	Calculated Property
Cp,gas	717.53	J/mol×K	596.11	Calculated Property
Cp,gas	780.26	J/mol×K	676.89	Calculated Property
Cp,gas	834.15	J/mol×K	757.67	Calculated Property
Cp,gas	879.38	J/mol×K	838.44	Calculated Property
Cp,gas	916.17	J/mol×K	919.22	Calculated Property
Cp,gas	944.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013108; 0.0000996]	Pa×s	[422.66; 723.08]	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			-1.28405e+01
Coefficient B			2.62195e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			422.66
Temperature range, max.			723.08
η	0.0013108	Pa×s	422.66	Calculated Property
η	0.0008324	Pa×s	456.04	Calculated Property
η	0.0005624	Pa×s	489.42	Calculated Property
η	0.0003995	Pa×s	522.80	Calculated Property
η	0.0002956	Pa×s	556.18	Calculated Property
η	0.0002264	Pa×s	589.56	Calculated Property
η	0.0001784	Pa×s	622.94	Calculated Property
η	0.0001440	Pa×s	656.32	Calculated Property
η	0.0001187	Pa×s	689.70	Calculated Property
η	0.0000996	Pa×s	723.08	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,4-dimethylcyclohexyl 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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