Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, hexyl 2-isopropylphenyl ester

InChI

InChI=1S/C23H34O4/c1-4-5-6-11-16-26-22(24)19-13-7-8-14-20(19)23(25)27-21-15-10-9-12-18(21)17(2)3/h9-10,12,15,17,19-20H,4-8,11,13-14,16H2,1-3H3

InChI Key

PEQLTOOOUBCFSJ-UHFFFAOYSA-N

Formula

C23H34O4

SMILES

CCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccccc1C(C)C

Molecular Weight¹

374.52

• 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).
• P_c : Critical Pressure (kPa).
• 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°	47.10	kJ/mol	Joback Calculated Property
log10WS	-5.72		Relay (1.0) Calculated Property
logPoct/wat	5.645		Crippen Calculated Property
McVol	315.190	ml/mol	McGowan Calculated Property
Pc	1172.83	kPa	Joback Calculated Property
Inp	[2581.00; 2581.00]
Inp	2581.00		NIST
Inp	2581.00		NIST
Tboil	649.69	K	Relay (1.0) Calculated Property
Tfus	315.30	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[435.20; 1092.85]	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			-4.81550e+01
Coefficient B			2.04236e+00
Coefficient C			-1.03116e-03
Coefficient D			1.29800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	435.20	J/mol×K	273.00	Calculated Property
Cp,gas	551.08	J/mol×K	353.78	Calculated Property
Cp,gas	655.29	J/mol×K	434.56	Calculated Property
Cp,gas	748.26	J/mol×K	515.33	Calculated Property
Cp,gas	830.39	J/mol×K	596.11	Calculated Property
Cp,gas	902.10	J/mol×K	676.89	Calculated Property
Cp,gas	963.78	J/mol×K	757.67	Calculated Property
Cp,gas	1015.86	J/mol×K	838.44	Calculated Property
Cp,gas	1058.75	J/mol×K	919.22	Calculated Property
Cp,gas	1092.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009069; 0.0000574]	Pa×s	[460.71; 772.22]	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			-1.38474e+01
Coefficient B			3.15212e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			460.71
Temperature range, max.			772.22
η	0.0009069	Pa×s	460.71	Calculated Property
η	0.0005622	Pa×s	495.32	Calculated Property
η	0.0003710	Pa×s	529.94	Calculated Property
η	0.0002576	Pa×s	564.55	Calculated Property
η	0.0001866	Pa×s	599.16	Calculated Property
η	0.0001400	Pa×s	633.77	Calculated Property
η	0.0001082	Pa×s	668.39	Calculated Property
η	0.0000858	Pa×s	703.00	Calculated Property
η	0.0000695	Pa×s	737.61	Calculated Property
η	0.0000574	Pa×s	772.22	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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