Chemical Properties of cis-Cyclohex-4-en-1,2-dicarboxylic acid, 2-ethylhexyl pentyl ester

InChI

InChI=1S/C21H36O4/c1-4-7-11-15-24-20(22)18-13-9-10-14-19(18)21(23)25-16-17(6-3)12-8-5-2/h9-10,17-19H,4-8,11-16H2,1-3H3

InChI Key

UVVGNMMXKYGMTL-UHFFFAOYSA-N

Formula

C21H36O4

SMILES

CCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CCCC

Molecular Weight¹

352.51

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.49	kJ/mol	Joback Calculated Property
log10WS	-5.22		Relay (1.0) Calculated Property
logPoct/wat	5.062		Crippen Calculated Property
McVol	306.470	ml/mol	McGowan Calculated Property
Pc	1105.21	kPa	Joback Calculated Property
Inp	[2304.00; 2304.00]
Inp	2304.00		NIST
Inp	2304.00		NIST
Tboil	623.93	K	Relay (1.0) Calculated Property
Tfus	248.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[441.00; 1079.93]	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			-1.89510e+01
Coefficient B			1.93476e+00
Coefficient C			-9.45480e-04
Coefficient D			1.09600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	441.00	J/mol×K	273.00	Calculated Property
Cp,gas	552.04	J/mol×K	353.78	Calculated Property
Cp,gas	652.26	J/mol×K	434.56	Calculated Property
Cp,gas	742.01	J/mol×K	515.33	Calculated Property
Cp,gas	821.62	J/mol×K	596.11	Calculated Property
Cp,gas	891.46	J/mol×K	676.89	Calculated Property
Cp,gas	951.86	J/mol×K	757.67	Calculated Property
Cp,gas	1003.18	J/mol×K	838.44	Calculated Property
Cp,gas	1045.75	J/mol×K	919.22	Calculated Property
Cp,gas	1079.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018125; 0.0000812]	Pa×s	[399.99; 702.31]	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			-1.35279e+01
Coefficient B			2.88588e+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.			399.99
Temperature range, max.			702.31
η	0.0018125	Pa×s	399.99	Calculated Property
η	0.0010364	Pa×s	433.58	Calculated Property
η	0.0006422	Pa×s	467.17	Calculated Property
η	0.0004244	Pa×s	500.76	Calculated Property
η	0.0002954	Pa×s	534.35	Calculated Property
η	0.0002146	Pa×s	567.95	Calculated Property
η	0.0001616	Pa×s	601.54	Calculated Property
η	0.0001254	Pa×s	635.13	Calculated Property
η	0.0000998	Pa×s	668.72	Calculated Property
η	0.0000812	Pa×s	702.31	Calculated Property

Similar Compounds

Find more compounds similar to cis-Cyclohex-4-en-1,2-dicarboxylic acid, 2-ethylhexyl pentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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