Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 2,6-dimethoxyphenyl pentyl ester

InChI

InChI=1S/C21H30O6/c1-4-5-8-14-26-20(22)15-10-6-7-11-16(15)21(23)27-19-17(24-2)12-9-13-18(19)25-3/h9,12-13,15-16H,4-8,10-11,14H2,1-3H3

InChI Key

BTHDSOSWIREZMB-UHFFFAOYSA-N

Formula

C21H30O6

SMILES

CCCCCOC(=O)C1CCCCC1C(=O)Oc1c(OC)cccc1OC

Molecular Weight¹

378.46

• 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).
• 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°	47.43	kJ/mol	Joback Calculated Property
logPoct/wat	4.149		Crippen Calculated Property
McVol	298.750	ml/mol	McGowan Calculated Property
Inp	[2698.00; 2698.00]
Inp	2698.00		NIST
Inp	2698.00		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, Ionization energy, 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	[426.44; 1023.08]	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			2.06440e+01
Coefficient B			1.66056e+00
Coefficient C			-6.30120e-04
Coefficient D			-2.80000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	426.44	J/mol×K	273.00	Calculated Property
Cp,gas	528.01	J/mol×K	353.78	Calculated Property
Cp,gas	620.96	J/mol×K	434.56	Calculated Property
Cp,gas	705.21	J/mol×K	515.33	Calculated Property
Cp,gas	780.68	J/mol×K	596.11	Calculated Property
Cp,gas	847.27	J/mol×K	676.89	Calculated Property
Cp,gas	904.89	J/mol×K	757.67	Calculated Property
Cp,gas	953.46	J/mol×K	838.44	Calculated Property
Cp,gas	992.89	J/mol×K	919.22	Calculated Property
Cp,gas	1023.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003823; 0.0000473]	Pa×s	[510.15; 775.24]	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			-1.39829e+01
Coefficient B			3.11890e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			510.15
Temperature range, max.			775.24
η	0.0003823	Pa×s	510.15	Calculated Property
η	0.0002739	Pa×s	539.60	Calculated Property
η	0.0002030	Pa×s	569.06	Calculated Property
η	0.0001550	Pa×s	598.51	Calculated Property
η	0.0001214	Pa×s	627.97	Calculated Property
η	0.0000972	Pa×s	657.42	Calculated Property
η	0.0000793	Pa×s	686.88	Calculated Property
η	0.0000658	Pa×s	716.33	Calculated Property
η	0.0000554	Pa×s	745.79	Calculated Property
η	0.0000473	Pa×s	775.24	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 2,6-dimethoxyphenyl pentyl 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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