Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, hexyl 2-methylcyclohexyl ester

InChI

InChI=1S/C21H36O4/c1-3-4-5-10-15-24-20(22)17-12-7-8-13-18(17)21(23)25-19-14-9-6-11-16(19)2/h16-19H,3-15H2,1-2H3

InChI Key

PHLSWPQPIQIRCK-UHFFFAOYSA-N

Formula

C21H36O4

SMILES

CCCCCCOC(=O)C1CCCCC1C(=O)OC1CCCCC1C

Molecular Weight¹

352.51

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.70	kJ/mol	Joback Calculated Property
logPoct/wat	5.038		Crippen Calculated Property
McVol	299.910	ml/mol	McGowan Calculated Property
Inp	[2427.00; 2427.00]
Inp	2427.00		NIST
Inp	2427.00		NIST
Tfus	297.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[411.94; 1102.42]	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			-8.47150e+01
Coefficient B			2.08044e+00
Coefficient C			-9.80600e-04
Coefficient D			8.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	411.94	J/mol×K	273.00	Calculated Property
Cp,gas	532.43	J/mol×K	353.78	Calculated Property
Cp,gas	641.34	J/mol×K	434.56	Calculated Property
Cp,gas	738.94	J/mol×K	515.33	Calculated Property
Cp,gas	825.50	J/mol×K	596.11	Calculated Property
Cp,gas	901.30	J/mol×K	676.89	Calculated Property
Cp,gas	966.61	J/mol×K	757.67	Calculated Property
Cp,gas	1021.72	J/mol×K	838.44	Calculated Property
Cp,gas	1066.90	J/mol×K	919.22	Calculated Property
Cp,gas	1102.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017921; 0.0001023]	Pa×s	[417.37; 724.23]	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			-1.30819e+01
Coefficient B			2.82040e+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.			417.37
Temperature range, max.			724.23
η	0.0017921	Pa×s	417.37	Calculated Property
η	0.0010758	Pa×s	451.47	Calculated Property
η	0.0006938	Pa×s	485.56	Calculated Property
η	0.0004739	Pa×s	519.66	Calculated Property
η	0.0003393	Pa×s	553.75	Calculated Property
η	0.0002525	Pa×s	587.85	Calculated Property
η	0.0001941	Pa×s	621.94	Calculated Property
η	0.0001534	Pa×s	656.04	Calculated Property
η	0.0001240	Pa×s	690.13	Calculated Property
η	0.0001023	Pa×s	724.23	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, hexyl 2-methylcyclohexyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.