Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl pentyl ester

InChI

InChI=1S/C20H32O4/c1-2-3-9-14-23-19(21)17-12-7-8-13-18(17)20(22)24-15-16-10-5-4-6-11-16/h4-5,16-18H,2-3,6-15H2,1H3

InChI Key

LHENTQBCOHNCNO-UHFFFAOYSA-N

Formula

C20H32O4

SMILES

CCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1

Molecular Weight¹

336.47

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.26	kJ/mol	Joback Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
logPoct/wat	4.426		Crippen Calculated Property
McVol	281.520	ml/mol	McGowan Calculated Property
Inp	[2414.00; 2414.00]
Inp	2414.00		NIST
Inp	2414.00		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, 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	[381.98; 1012.88]	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			-8.19650e+01
Coefficient B			1.95592e+00
Coefficient C			-9.68880e-04
Coefficient D			1.07800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	381.98	J/mol×K	273.00	Calculated Property
Cp,gas	493.51	J/mol×K	353.78	Calculated Property
Cp,gas	593.88	J/mol×K	434.56	Calculated Property
Cp,gas	683.43	J/mol×K	515.33	Calculated Property
Cp,gas	762.53	J/mol×K	596.11	Calculated Property
Cp,gas	831.49	J/mol×K	676.89	Calculated Property
Cp,gas	890.66	J/mol×K	757.67	Calculated Property
Cp,gas	940.39	J/mol×K	838.44	Calculated Property
Cp,gas	981.02	J/mol×K	919.22	Calculated Property
Cp,gas	1012.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019011; 0.0000983]	Pa×s	[411.10; 712.67]	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			-1.32665e+01
Coefficient B			2.87817e+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.			411.10
Temperature range, max.			712.67
η	0.0019011	Pa×s	411.10	Calculated Property
η	0.0011216	Pa×s	444.61	Calculated Property
η	0.0007125	Pa×s	478.12	Calculated Property
η	0.0004804	Pa×s	511.62	Calculated Property
η	0.0003399	Pa×s	545.13	Calculated Property
η	0.0002504	Pa×s	578.64	Calculated Property
η	0.0001907	Pa×s	612.15	Calculated Property
η	0.0001494	Pa×s	645.66	Calculated Property
η	0.0001199	Pa×s	679.17	Calculated Property
η	0.0000983	Pa×s	712.67	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl 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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