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

InChI

InChI=1S/C22H32O4/c1-3-4-5-6-9-15-25-21(23)19-13-7-8-14-20(19)22(24)26-18-12-10-11-17(2)16-18/h10-12,16,19-20H,3-9,13-15H2,1-2H3

InChI Key

HZSSQPISMQKMBH-UHFFFAOYSA-N

Formula

C22H32O4

SMILES

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

Molecular Weight¹

360.49

• 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°	48.03	kJ/mol	Joback Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
logPoct/wat	5.220		Crippen Calculated Property
McVol	301.100	ml/mol	McGowan Calculated Property
Inp	[2623.00; 2623.00]
Inp	2623.00		NIST
Inp	2623.00		NIST
Tboil	662.46	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	[414.30; 1040.72]	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			-4.55640e+01
Coefficient B			1.94144e+00
Coefficient C			-9.73560e-04
Coefficient D			1.18400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.30	J/mol×K	273.00	Calculated Property
Cp,gas	524.67	J/mol×K	353.78	Calculated Property
Cp,gas	623.97	J/mol×K	434.56	Calculated Property
Cp,gas	712.58	J/mol×K	515.33	Calculated Property
Cp,gas	790.88	J/mol×K	596.11	Calculated Property
Cp,gas	859.23	J/mol×K	676.89	Calculated Property
Cp,gas	918.02	J/mol×K	757.67	Calculated Property
Cp,gas	967.61	J/mol×K	838.44	Calculated Property
Cp,gas	1008.39	J/mol×K	919.22	Calculated Property
Cp,gas	1040.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008676; 0.0000710]	Pa×s	[464.44; 755.18]	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			-1.35525e+01
Coefficient B			3.02014e+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.			464.44
Temperature range, max.			755.18
η	0.0008676	Pa×s	464.44	Calculated Property
η	0.0005684	Pa×s	496.74	Calculated Property
η	0.0003921	Pa×s	529.05	Calculated Property
η	0.0002823	Pa×s	561.35	Calculated Property
η	0.0002107	Pa×s	593.66	Calculated Property
η	0.0001620	Pa×s	625.96	Calculated Property
η	0.0001279	Pa×s	658.27	Calculated Property
η	0.0001032	Pa×s	690.57	Calculated Property
η	0.0000849	Pa×s	722.87	Calculated Property
η	0.0000710	Pa×s	755.18	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, heptyl 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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