Chemical Properties of Isophthalic acid, isohexyl 2-methylcyclohexyl ester

InChI

InChI=1S/C21H30O4/c1-15(2)8-7-13-24-20(22)17-10-6-11-18(14-17)21(23)25-19-12-5-4-9-16(19)3/h6,10-11,14-16,19H,4-5,7-9,12-13H2,1-3H3

InChI Key

BZIQKXGWONQDKW-UHFFFAOYSA-N

Formula

C21H30O4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)OC2CCCCC2C)c1

Molecular Weight¹

346.46

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.92	kJ/mol	Joback Calculated Property
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	5.015		Crippen Calculated Property
McVol	287.010	ml/mol	McGowan Calculated Property
Inp	[2613.00; 2613.00]
Inp	2613.00		NIST
Inp	2613.00		NIST
Tboil	663.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[392.77; 989.66]	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			-4.63370e+01
Coefficient B			1.85236e+00
Coefficient C			-9.22360e-04
Coefficient D			1.06000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	392.77	J/mol×K	273.00	Calculated Property
Cp,gas	498.24	J/mol×K	353.78	Calculated Property
Cp,gas	593.14	J/mol×K	434.56	Calculated Property
Cp,gas	677.80	J/mol×K	515.33	Calculated Property
Cp,gas	752.57	J/mol×K	596.11	Calculated Property
Cp,gas	817.77	J/mol×K	676.89	Calculated Property
Cp,gas	873.75	J/mol×K	757.67	Calculated Property
Cp,gas	920.83	J/mol×K	838.44	Calculated Property
Cp,gas	959.36	J/mol×K	919.22	Calculated Property
Cp,gas	989.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011556; 0.0000727]	Pa×s	[438.17; 741.23]	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			-1.35272e+01
Coefficient B			2.96380e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			438.17
Temperature range, max.			741.23
η	0.0011556	Pa×s	438.17	Calculated Property
η	0.0007131	Pa×s	471.84	Calculated Property
η	0.0004693	Pa×s	505.52	Calculated Property
η	0.0003254	Pa×s	539.19	Calculated Property
η	0.0002356	Pa×s	572.86	Calculated Property
η	0.0001768	Pa×s	606.54	Calculated Property
η	0.0001367	Pa×s	640.21	Calculated Property
η	0.0001085	Pa×s	673.88	Calculated Property
η	0.0000880	Pa×s	707.56	Calculated Property
η	0.0000727	Pa×s	741.23	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 2-methylcyclohexyl 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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