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

InChI

InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-22-16-11-10-12-17-22/h10-11,22-24H,2-9,12-21H2,1H3

InChI Key

HOVDZITVMZCHEX-UHFFFAOYSA-N

Formula

C26H44O4

SMILES

CCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1

Molecular Weight¹

420.63

• 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°	57.80	kJ/mol	Joback Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
logPoct/wat	6.766		Crippen Calculated Property
McVol	366.060	ml/mol	McGowan Calculated Property
Inp	[3031.00; 3031.00]
Inp	3031.00		NIST
Inp	3031.00		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	[509.27; 1322.42]	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			-8.74190e+01
Coefficient B			2.52592e+00
Coefficient C			-1.29528e-03
Coefficient D			1.79200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	509.27	J/mol×K	273.00	Calculated Property
Cp,gas	652.01	J/mol×K	353.78	Calculated Property
Cp,gas	780.34	J/mol×K	434.56	Calculated Property
Cp,gas	894.81	J/mol×K	515.33	Calculated Property
Cp,gas	995.99	J/mol×K	596.11	Calculated Property
Cp,gas	1084.46	J/mol×K	676.89	Calculated Property
Cp,gas	1160.76	J/mol×K	757.67	Calculated Property
Cp,gas	1225.48	J/mol×K	838.44	Calculated Property
Cp,gas	1279.18	J/mol×K	919.22	Calculated Property
Cp,gas	1322.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008719; 0.0000457]	Pa×s	[478.72; 811.14]	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			-1.42372e+01
Coefficient B			3.44313e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			478.72
Temperature range, max.			811.14
η	0.0008719	Pa×s	478.72	Calculated Property
η	0.0005209	Pa×s	515.66	Calculated Property
η	0.0003333	Pa×s	552.59	Calculated Property
η	0.0002256	Pa×s	589.53	Calculated Property
η	0.0001599	Pa×s	626.46	Calculated Property
η	0.0001177	Pa×s	663.40	Calculated Property
η	0.0000895	Pa×s	700.33	Calculated Property
η	0.0000700	Pa×s	737.27	Calculated Property
η	0.0000560	Pa×s	774.20	Calculated Property
η	0.0000457	Pa×s	811.14	Calculated Property

Similar Compounds

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