Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, hexyl 3-methylphenyl ester

InChI

InChI=1S/C21H30O4/c1-3-4-5-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-17-11-9-10-16(2)15-17/h9-11,15,18-19H,3-8,12-14H2,1-2H3

InChI Key

BXXSMTVCWQTJFG-UHFFFAOYSA-N

Formula

C21H30O4

SMILES

CCCCCCOC(=O)C1CCCCC1C(=O)Oc1cccc(C)c1

Molecular Weight¹

346.46

• 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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.44	kJ/mol	Joback Calculated Property
IE	8.41	eV	Relay (1.0) Calculated Property
logPoct/wat	4.830		Crippen Calculated Property
McVol	287.010	ml/mol	McGowan Calculated Property
Inp	[2519.00; 2519.00]
Inp	2519.00		NIST
Inp	2519.00		NIST
Tboil	655.05	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[393.09; 989.13]	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			-4.46550e+01
Coefficient B			1.84644e+00
Coefficient C			-9.19160e-04
Coefficient D			1.06500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	393.09	J/mol×K	273.00	Calculated Property
Cp,gas	498.25	J/mol×K	353.78	Calculated Property
Cp,gas	592.89	J/mol×K	434.56	Calculated Property
Cp,gas	677.35	J/mol×K	515.33	Calculated Property
Cp,gas	751.97	J/mol×K	596.11	Calculated Property
Cp,gas	817.07	J/mol×K	676.89	Calculated Property
Cp,gas	873.00	J/mol×K	757.67	Calculated Property
Cp,gas	920.10	J/mol×K	838.44	Calculated Property
Cp,gas	958.69	J/mol×K	919.22	Calculated Property
Cp,gas	989.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009716; 0.0000797]	Pa×s	[453.17; 739.70]	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			-1.33932e+01
Coefficient B			2.92598e+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.			453.17
Temperature range, max.			739.70
η	0.0009716	Pa×s	453.17	Calculated Property
η	0.0006360	Pa×s	485.01	Calculated Property
η	0.0004386	Pa×s	516.84	Calculated Property
η	0.0003158	Pa×s	548.68	Calculated Property
η	0.0002357	Pa×s	580.51	Calculated Property
η	0.0001814	Pa×s	612.35	Calculated Property
η	0.0001432	Pa×s	644.19	Calculated Property
η	0.0001156	Pa×s	676.02	Calculated Property
η	0.0000952	Pa×s	707.86	Calculated Property
η	0.0000797	Pa×s	739.70	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, hexyl 3-methylphenyl 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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