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

InChI

InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-23-17-12-11-13-18-23/h11-12,23-25H,2-10,13-22H2,1H3

InChI Key

SWISUTBBSSMGTL-UHFFFAOYSA-N

Formula

C27H46O4

SMILES

CCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1

Molecular Weight¹

434.65

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	60.39	kJ/mol	Joback Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
logPoct/wat	7.156		Crippen Calculated Property
McVol	380.150	ml/mol	McGowan Calculated Property
Inp	[3144.00; 3144.00]
Inp	3144.00		NIST
Inp	3144.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[530.48; 1374.01]	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			-8.83280e+01
Coefficient B			2.62092e+00
Coefficient C			-1.34968e-03
Coefficient D			1.91100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	530.48	J/mol×K	273.00	Calculated Property
Cp,gas	678.43	J/mol×K	353.78	Calculated Property
Cp,gas	811.42	J/mol×K	434.56	Calculated Property
Cp,gas	930.04	J/mol×K	515.33	Calculated Property
Cp,gas	1034.90	J/mol×K	596.11	Calculated Property
Cp,gas	1126.62	J/mol×K	676.89	Calculated Property
Cp,gas	1205.78	J/mol×K	757.67	Calculated Property
Cp,gas	1273.00	J/mol×K	838.44	Calculated Property
Cp,gas	1328.87	J/mol×K	919.22	Calculated Property
Cp,gas	1374.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007584; 0.0000395]	Pa×s	[489.99; 829.56]	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			-1.44034e+01
Coefficient B			3.53729e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			489.99
Temperature range, max.			829.56
η	0.0007584	Pa×s	489.99	Calculated Property
η	0.0004526	Pa×s	527.72	Calculated Property
η	0.0002894	Pa×s	565.45	Calculated Property
η	0.0001957	Pa×s	603.18	Calculated Property
η	0.0001386	Pa×s	640.91	Calculated Property
η	0.0001019	Pa×s	678.64	Calculated Property
η	0.0000775	Pa×s	716.37	Calculated Property
η	0.0000605	Pa×s	754.10	Calculated Property
η	0.0000484	Pa×s	791.83	Calculated Property
η	0.0000395	Pa×s	829.56	Calculated Property

Similar Compounds

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