Chemical Properties of cis-Cyclohex-4-en-1,2-dicarboxylic acid, hexadecyl 3-methylbutyl ester

InChI

InChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-32-28(30)26-20-17-18-21-27(26)29(31)33-24-22-25(2)3/h17-18,25-27H,4-16,19-24H2,1-3H3

InChI Key

ORTDMZUJPDFFPI-UHFFFAOYSA-N

Formula

C29H52O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC(C)C

Molecular Weight¹

464.72

• 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).
• Δ_vapH° : Enthalpy of vaporization 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).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	70.21	kJ/mol	Joback Calculated Property
ΔvapH°	130.46	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.77		Relay (1.0) Calculated Property
logPoct/wat	8.183		Crippen Calculated Property
McVol	419.190	ml/mol	McGowan Calculated Property
Inp	[3156.00; 3156.00]
Inp	3156.00		NIST
Inp	3156.00		NIST
Tboil	678.19	K	Relay (1.0) Calculated Property
Tc	880.43	K	Relay (1.0) Calculated Property
Tfus	305.24	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation 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	[610.71; 1492.66]	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			-2.62230e+01
Coefficient B			2.69476e+00
Coefficient C			-1.38068e-03
Coefficient D			2.04800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	610.71	J/mol×K	273.00	Calculated Property
Cp,gas	763.39	J/mol×K	353.78	Calculated Property
Cp,gas	900.88	J/mol×K	434.56	Calculated Property
Cp,gas	1023.84	J/mol×K	515.33	Calculated Property
Cp,gas	1132.91	J/mol×K	596.11	Calculated Property
Cp,gas	1228.75	J/mol×K	676.89	Calculated Property
Cp,gas	1311.99	J/mol×K	757.67	Calculated Property
Cp,gas	1383.29	J/mol×K	838.44	Calculated Property
Cp,gas	1443.30	J/mol×K	919.22	Calculated Property
Cp,gas	1492.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005998; 0.0000253]	Pa×s	[490.15; 854.24]	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			-1.48435e+01
Coefficient B			3.63916e+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.			490.15
Temperature range, max.			854.24
η	0.0005998	Pa×s	490.15	Calculated Property
η	0.0003405	Pa×s	530.60	Calculated Property
η	0.0002095	Pa×s	571.06	Calculated Property
η	0.0001374	Pa×s	611.51	Calculated Property
η	0.0000950	Pa×s	651.97	Calculated Property
η	0.0000686	Pa×s	692.42	Calculated Property
η	0.0000513	Pa×s	732.88	Calculated Property
η	0.0000396	Pa×s	773.33	Calculated Property
η	0.0000313	Pa×s	813.79	Calculated Property
η	0.0000253	Pa×s	854.24	Calculated Property

Similar Compounds

Find more compounds similar to cis-Cyclohex-4-en-1,2-dicarboxylic acid, hexadecyl 3-methylbutyl 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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