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

InChI

InChI=1S/C19H30O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-5,15-17H,2-3,6-14H2,1H3

InChI Key

WWVDZEGDUSTVJQ-UHFFFAOYSA-N

Formula

C19H30O4

SMILES

CCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1

Molecular Weight¹

322.44

• 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°	39.67	kJ/mol	Joback Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
logPoct/wat	4.036		Crippen Calculated Property
McVol	267.430	ml/mol	McGowan Calculated Property
Inp	[2320.00; 2320.00]
Inp	2320.00		NIST
Inp	2320.00		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	[360.77; 961.28]	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			-8.10560e+01
Coefficient B			1.86092e+00
Coefficient C			-9.14480e-04
Coefficient D			9.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.77	J/mol×K	273.00	Calculated Property
Cp,gas	467.09	J/mol×K	353.78	Calculated Property
Cp,gas	562.80	J/mol×K	434.56	Calculated Property
Cp,gas	648.21	J/mol×K	515.33	Calculated Property
Cp,gas	723.61	J/mol×K	596.11	Calculated Property
Cp,gas	789.33	J/mol×K	676.89	Calculated Property
Cp,gas	845.65	J/mol×K	757.67	Calculated Property
Cp,gas	892.88	J/mol×K	838.44	Calculated Property
Cp,gas	931.32	J/mol×K	919.22	Calculated Property
Cp,gas	961.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021397; 0.0001093]	Pa×s	[399.83; 697.94]	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			-1.31101e+01
Coefficient B			2.78401e+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.			399.83
Temperature range, max.			697.94
η	0.0021397	Pa×s	399.83	Calculated Property
η	0.0012560	Pa×s	432.95	Calculated Property
η	0.0007953	Pa×s	466.08	Calculated Property
η	0.0005351	Pa×s	499.20	Calculated Property
η	0.0003782	Pa×s	532.32	Calculated Property
η	0.0002784	Pa×s	565.44	Calculated Property
η	0.0002120	Pa×s	598.57	Calculated Property
η	0.0001661	Pa×s	631.69	Calculated Property
η	0.0001334	Pa×s	664.81	Calculated Property
η	0.0001093	Pa×s	697.94	Calculated Property

Similar Compounds

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