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

InChI

InChI=1S/C27H42O4/c1-3-4-5-6-7-8-9-10-11-14-20-30-26(28)24-18-12-13-19-25(24)27(29)31-23-17-15-16-22(2)21-23/h15-17,21,24-25H,3-14,18-20H2,1-2H3

InChI Key

PTDNNQMIUOANCB-UHFFFAOYSA-N

Formula

C27H42O4

SMILES

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

Molecular Weight¹

430.62

• 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°	60.98	kJ/mol	Joback Calculated Property
IE	8.59	eV	Relay (1.0) Calculated Property
logPoct/wat	7.171		Crippen Calculated Property
McVol	371.550	ml/mol	McGowan Calculated Property
Inp	[3147.00; 3147.00]
Inp	3147.00		NIST
Inp	3147.00		NIST
Tboil	695.92	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	[520.37; 1298.67]	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			-5.01090e+01
Coefficient B			2.41644e+00
Coefficient C			-1.24556e-03
Coefficient D			1.77900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	520.37	J/mol×K	273.00	Calculated Property
Cp,gas	656.76	J/mol×K	353.78	Calculated Property
Cp,gas	779.36	J/mol×K	434.56	Calculated Property
Cp,gas	888.73	J/mol×K	515.33	Calculated Property
Cp,gas	985.43	J/mol×K	596.11	Calculated Property
Cp,gas	1070.04	J/mol×K	676.89	Calculated Property
Cp,gas	1143.10	J/mol×K	757.67	Calculated Property
Cp,gas	1205.18	J/mol×K	838.44	Calculated Property
Cp,gas	1256.85	J/mol×K	919.22	Calculated Property
Cp,gas	1298.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004682; 0.0000365]	Pa×s	[520.79; 840.76]	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			-1.43698e+01
Coefficient B			3.49094e+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.			520.79
Temperature range, max.			840.76
η	0.0004682	Pa×s	520.79	Calculated Property
η	0.0003051	Pa×s	556.34	Calculated Property
η	0.0002093	Pa×s	591.89	Calculated Property
η	0.0001498	Pa×s	627.45	Calculated Property
η	0.0001112	Pa×s	663.00	Calculated Property
η	0.0000850	Pa×s	698.55	Calculated Property
η	0.0000668	Pa×s	734.10	Calculated Property
η	0.0000536	Pa×s	769.66	Calculated Property
η	0.0000439	Pa×s	805.21	Calculated Property
η	0.0000365	Pa×s	840.76	Calculated Property

Similar Compounds

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