Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 3-methylphenyl octyl ester

InChI

InChI=1S/C23H34O4/c1-3-4-5-6-7-10-16-26-22(24)20-14-8-9-15-21(20)23(25)27-19-13-11-12-18(2)17-19/h11-13,17,20-21H,3-10,14-16H2,1-2H3

InChI Key

GUUSMKUJTLUXQV-UHFFFAOYSA-N

Formula

C23H34O4

SMILES

CCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1cccc(C)c1

Molecular Weight¹

374.51

• 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).
• 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°	50.62	kJ/mol	Joback Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
logPoct/wat	5.611		Crippen Calculated Property
McVol	315.190	ml/mol	McGowan Calculated Property
Inp	[2723.00; 2723.00]
Inp	2723.00		NIST
Inp	2723.00		NIST
Tboil	669.22	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, Log10 of Water solubility in mol/l 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	[435.51; 1092.31]	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			-4.64730e+01
Coefficient B			2.03644e+00
Coefficient C			-1.02796e-03
Coefficient D			1.30300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	435.51	J/mol×K	273.00	Calculated Property
Cp,gas	551.09	J/mol×K	353.78	Calculated Property
Cp,gas	655.05	J/mol×K	434.56	Calculated Property
Cp,gas	747.81	J/mol×K	515.33	Calculated Property
Cp,gas	829.79	J/mol×K	596.11	Calculated Property
Cp,gas	901.39	J/mol×K	676.89	Calculated Property
Cp,gas	963.03	J/mol×K	757.67	Calculated Property
Cp,gas	1015.13	J/mol×K	838.44	Calculated Property
Cp,gas	1058.08	J/mol×K	919.22	Calculated Property
Cp,gas	1092.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007719; 0.0000628]	Pa×s	[475.71; 771.16]	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			-1.37134e+01
Coefficient B			3.11430e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			475.71
Temperature range, max.			771.16
η	0.0007719	Pa×s	475.71	Calculated Property
η	0.0005058	Pa×s	508.54	Calculated Property
η	0.0003489	Pa×s	541.36	Calculated Property
η	0.0002511	Pa×s	574.19	Calculated Property
η	0.0001873	Pa×s	607.02	Calculated Property
η	0.0001439	Pa×s	639.85	Calculated Property
η	0.0001135	Pa×s	672.67	Calculated Property
η	0.0000915	Pa×s	705.50	Calculated Property
η	0.0000752	Pa×s	738.33	Calculated Property
η	0.0000628	Pa×s	771.16	Calculated Property

Similar Compounds

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