Chemical Properties of Isophthalic acid, isohexyl trans-hex-3-enyl ester

InChI

InChI=1S/C20H28O4/c1-4-5-6-7-13-23-19(21)17-11-8-12-18(15-17)20(22)24-14-9-10-16(2)3/h5-6,8,11-12,15-16H,4,7,9-10,13-14H2,1-3H3/b6-5+

InChI Key

WKAUDIAUJOXYSZ-AATRIKPKSA-N

Formula

C20H28O4

SMILES

CC/C=C/CCOC(=O)c1cccc(C(=O)OCCCC(C)C)c1

Molecular Weight¹

332.44

• ω : Acentric Factor.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, 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	[393.41; 915.76]	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			5.60000e-02
Coefficient B			1.68176e+00
Coefficient C			-9.26160e-04
Coefficient D			1.60100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	393.41	J/mol×K	273.00	Calculated Property
Cp,gas	486.20	J/mol×K	353.78	Calculated Property
Cp,gas	569.12	J/mol×K	434.56	Calculated Property
Cp,gas	642.67	J/mol×K	515.33	Calculated Property
Cp,gas	707.38	J/mol×K	596.11	Calculated Property
Cp,gas	763.73	J/mol×K	676.89	Calculated Property
Cp,gas	812.23	J/mol×K	757.67	Calculated Property
Cp,gas	853.40	J/mol×K	838.44	Calculated Property
Cp,gas	887.74	J/mol×K	919.22	Calculated Property
Cp,gas	915.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010411; 0.0000576]	Pa×s	[418.68; 707.29]	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			-1.39595e+01
Coefficient B			2.96930e+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.			418.68
Temperature range, max.			707.29
η	0.0010411	Pa×s	418.68	Calculated Property
η	0.0006286	Pa×s	450.75	Calculated Property
η	0.0004058	Pa×s	482.82	Calculated Property
η	0.0002767	Pa×s	514.88	Calculated Property
η	0.0001973	Pa×s	546.95	Calculated Property
η	0.0001461	Pa×s	579.02	Calculated Property
η	0.0001116	Pa×s	611.09	Calculated Property
η	0.0000876	Pa×s	643.16	Calculated Property
η	0.0000703	Pa×s	675.23	Calculated Property
η	0.0000576	Pa×s	707.29	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl trans-hex-3-enyl ester.

Sources

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

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