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

InChI

InChI=1S/C21H34O4/c1-16(2)9-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-15-17-10-4-3-5-11-17/h3-4,16-19H,5-15H2,1-2H3

InChI Key

NUVAWUAGVVGSBE-UHFFFAOYSA-N

Formula

C21H34O4

SMILES

CC(C)CCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1

Molecular Weight¹

350.50

• 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°	41.32	kJ/mol	Joback Calculated Property
logPoct/wat	4.672		Crippen Calculated Property
McVol	295.610	ml/mol	McGowan Calculated Property
Inp	[2465.00; 2465.00]
Inp	2465.00		NIST
Inp	2465.00		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	[402.88; 1065.00]	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			-8.45560e+01
Coefficient B			2.05684e+00
Coefficient C			-1.02648e-03
Coefficient D			1.19200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	402.88	J/mol×K	273.00	Calculated Property
Cp,gas	519.91	J/mol×K	353.78	Calculated Property
Cp,gas	625.20	J/mol×K	434.56	Calculated Property
Cp,gas	719.11	J/mol×K	515.33	Calculated Property
Cp,gas	802.04	J/mol×K	596.11	Calculated Property
Cp,gas	874.35	J/mol×K	676.89	Calculated Property
Cp,gas	936.43	J/mol×K	757.67	Calculated Property
Cp,gas	988.64	J/mol×K	838.44	Calculated Property
Cp,gas	1031.38	J/mol×K	919.22	Calculated Property
Cp,gas	1065.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020925; 0.0000802]	Pa×s	[407.37; 729.31]	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			-1.35586e+01
Coefficient B			3.01015e+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.			407.37
Temperature range, max.			729.31
η	0.0020925	Pa×s	407.37	Calculated Property
η	0.0011524	Pa×s	443.14	Calculated Property
η	0.0006939	Pa×s	478.91	Calculated Property
η	0.0004483	Pa×s	514.68	Calculated Property
η	0.0003065	Pa×s	550.45	Calculated Property
η	0.0002196	Pa×s	586.22	Calculated Property
η	0.0001634	Pa×s	622.00	Calculated Property
η	0.0001256	Pa×s	657.77	Calculated Property
η	0.0000992	Pa×s	693.54	Calculated Property
η	0.0000802	Pa×s	729.31	Calculated Property

Similar Compounds

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