Chemical Properties of Isophthalic acid, 2-chloro-5-methylphenyl isohexyl ester

InChI

InChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-19-12-15(3)9-10-18(19)22/h4,7-10,12-14H,5-6,11H2,1-3H3

InChI Key

ANXSWQNHBUZXEO-UHFFFAOYSA-N

Formula

C21H23ClO4

SMILES

Cc1ccc(Cl)c(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)c1

Molecular Weight¹

374.86

• 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).
• 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

Cheméo can also estimate 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 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	[389.87; 881.59]	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			2.09130e+01
Coefficient B			1.56566e+00
Coefficient C			-8.14280e-04
Coefficient D			1.09300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	389.87	J/mol×K	273.00	Calculated Property
Cp,gas	477.73	J/mol×K	353.78	Calculated Property
Cp,gas	556.48	J/mol×K	434.56	Calculated Property
Cp,gas	626.46	J/mol×K	515.33	Calculated Property
Cp,gas	688.02	J/mol×K	596.11	Calculated Property
Cp,gas	741.50	J/mol×K	676.89	Calculated Property
Cp,gas	787.26	J/mol×K	757.67	Calculated Property
Cp,gas	825.63	J/mol×K	838.44	Calculated Property
Cp,gas	856.96	J/mol×K	919.22	Calculated Property
Cp,gas	881.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004238; 0.0000500]	Pa×s	[516.41; 789.56]	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			-1.39424e+01
Coefficient B			3.18944e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			516.41
Temperature range, max.			789.56
η	0.0004238	Pa×s	516.41	Calculated Property
η	0.0003008	Pa×s	546.76	Calculated Property
η	0.0002213	Pa×s	577.11	Calculated Property
η	0.0001679	Pa×s	607.46	Calculated Property
η	0.0001308	Pa×s	637.81	Calculated Property
η	0.0001042	Pa×s	668.16	Calculated Property
η	0.0000847	Pa×s	698.51	Calculated Property
η	0.0000700	Pa×s	728.86	Calculated Property
η	0.0000588	Pa×s	759.21	Calculated Property
η	0.0000500	Pa×s	789.56	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-chloro-5-methylphenyl 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

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