Chemical Properties of Isophthalic acid, 3,5-dichlorophenyl isobutyl ester

InChI

InChI=1S/C18H16Cl2O4/c1-11(2)10-23-17(21)12-4-3-5-13(6-12)18(22)24-16-8-14(19)7-15(20)9-16/h3-9,11H,10H2,1-2H3

InChI Key

BXZIDMFEXRBFRY-UHFFFAOYSA-N

Formula

C18H16Cl2O4

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2cc(Cl)cc(Cl)c2)c1

Molecular Weight¹

367.22

• 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

Property	Value	Unit	Source
ΔfusH°	42.90	kJ/mol	Joback Calculated Property
log10WS	-6.39		Relay (1.0) Calculated Property
logPoct/wat	5.025		Crippen Calculated Property
McVol	256.320	ml/mol	McGowan Calculated Property
Inp	[2677.00; 2677.00]
Inp	2677.00		NIST
Inp	2677.00		NIST
Tboil	656.55	K	Relay (1.0) Calculated Property
Tfus	337.55	K	Relay (1.0) Calculated Property

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	[339.64; 735.09]	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			3.65310e+01
Coefficient B			1.28744e+00
Coefficient C			-6.71480e-04
Coefficient D			8.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	339.64	J/mol×K	273.00	Calculated Property
Cp,gas	411.61	J/mol×K	353.78	Calculated Property
Cp,gas	475.97	J/mol×K	434.56	Calculated Property
Cp,gas	532.97	J/mol×K	515.33	Calculated Property
Cp,gas	582.88	J/mol×K	596.11	Calculated Property
Cp,gas	625.94	J/mol×K	676.89	Calculated Property
Cp,gas	662.44	J/mol×K	757.67	Calculated Property
Cp,gas	692.62	J/mol×K	838.44	Calculated Property
Cp,gas	716.75	J/mol×K	919.22	Calculated Property
Cp,gas	735.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004742; 0.0000622]	Pa×s	[512.52; 774.45]	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			-1.36600e+01
Coefficient B			3.07828e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			512.52
Temperature range, max.			774.45
η	0.0004742	Pa×s	512.52	Calculated Property
η	0.0003434	Pa×s	541.62	Calculated Property
η	0.0002570	Pa×s	570.73	Calculated Property
η	0.0001978	Pa×s	599.83	Calculated Property
η	0.0001560	Pa×s	628.93	Calculated Property
η	0.0001256	Pa×s	658.03	Calculated Property
η	0.0001031	Pa×s	687.14	Calculated Property
η	0.0000859	Pa×s	716.24	Calculated Property
η	0.0000726	Pa×s	745.34	Calculated Property
η	0.0000622	Pa×s	774.45	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,5-dichlorophenyl isobutyl 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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