Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, hexadecyl 5-methoxy-3-methylpentyl ester

InChI

InChI=1S/C31H58O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-30(32)28-20-17-18-21-29(28)31(33)36-26-23-27(2)22-25-34-3/h27-29H,4-26H2,1-3H3

InChI Key

UDASPNAIHSYCEG-UHFFFAOYSA-N

Formula

C31H58O5

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCC(C)CCOC

Molecular Weight¹

510.80

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	75.35	kJ/mol	Joback Calculated Property
log10WS	-7.58		Relay (1.0) Calculated Property
logPoct/wat	8.423		Crippen Calculated Property
McVol	457.540	ml/mol	McGowan Calculated Property
Inp	[3493.00; 3493.00]
Inp	3493.00		NIST
Inp	3493.00		NIST
Tboil	705.61	K	Relay (1.0) Calculated Property
Tfus	301.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[675.02; 1645.64]	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			-1.03210e+01
Coefficient B			2.87756e+00
Coefficient C			-1.39120e-03
Coefficient D			1.69600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	675.02	J/mol×K	273.00	Calculated Property
Cp,gas	841.08	J/mol×K	353.78	Calculated Property
Cp,gas	991.34	J/mol×K	434.56	Calculated Property
Cp,gas	1126.33	J/mol×K	515.33	Calculated Property
Cp,gas	1246.59	J/mol×K	596.11	Calculated Property
Cp,gas	1352.65	J/mol×K	676.89	Calculated Property
Cp,gas	1445.05	J/mol×K	757.67	Calculated Property
Cp,gas	1524.32	J/mol×K	838.44	Calculated Property
Cp,gas	1591.01	J/mol×K	919.22	Calculated Property
Cp,gas	1645.64	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002882; 0.0000118]	Pa×s	[534.16; 924.66]	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			-1.57250e+01
Coefficient B			4.04533e+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.			534.16
Temperature range, max.			924.66
η	0.0002882	Pa×s	534.16	Calculated Property
η	0.0001632	Pa×s	577.55	Calculated Property
η	0.0001000	Pa×s	620.94	Calculated Property
η	0.0000654	Pa×s	664.33	Calculated Property
η	0.0000450	Pa×s	707.72	Calculated Property
η	0.0000323	Pa×s	751.11	Calculated Property
η	0.0000241	Pa×s	794.50	Calculated Property
η	0.0000185	Pa×s	837.88	Calculated Property
η	0.0000146	Pa×s	881.27	Calculated Property
η	0.0000118	Pa×s	924.66	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, hexadecyl 5-methoxy-3-methylpentyl 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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