Chemical Properties of Isophthalic acid, 4-chlorophenyl isobutyl ester

InChI

InChI=1S/C18H17ClO4/c1-12(2)11-22-17(20)13-4-3-5-14(10-13)18(21)23-16-8-6-15(19)7-9-16/h3-10,12H,11H2,1-2H3

InChI Key

CIMMCUYWIADFND-UHFFFAOYSA-N

Formula

C18H17ClO4

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1

Molecular Weight¹

332.78

• 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).
• 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°	39.09	kJ/mol	Joback Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	4.372		Crippen Calculated Property
McVol	244.080	ml/mol	McGowan Calculated Property
Inp	[2624.00; 2624.00]
Inp	2624.00		NIST
Inp	2624.00		NIST
Tboil	658.51	K	Relay (1.0) Calculated Property
Tfus	330.27	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 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	[323.68; 729.86]	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			9.34100e+00
Coefficient B			1.34014e+00
Coefficient C			-7.18120e-04
Coefficient D			9.85000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	323.68	J/mol×K	273.00	Calculated Property
Cp,gas	397.94	J/mol×K	353.78	Calculated Property
Cp,gas	464.18	J/mol×K	434.56	Calculated Property
Cp,gas	522.73	J/mol×K	515.33	Calculated Property
Cp,gas	573.90	J/mol×K	596.11	Calculated Property
Cp,gas	617.99	J/mol×K	676.89	Calculated Property
Cp,gas	655.32	J/mol×K	757.67	Calculated Property
Cp,gas	686.20	J/mol×K	838.44	Calculated Property
Cp,gas	710.94	J/mol×K	919.22	Calculated Property
Cp,gas	729.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006993; 0.0000695]	Pa×s	[470.08; 742.39]	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			-1.35585e+01
Coefficient B			2.95822e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			470.08
Temperature range, max.			742.39
η	0.0006993	Pa×s	470.08	Calculated Property
η	0.0004779	Pa×s	500.34	Calculated Property
η	0.0003411	Pa×s	530.59	Calculated Property
η	0.0002525	Pa×s	560.85	Calculated Property
η	0.0001928	Pa×s	591.11	Calculated Property
η	0.0001511	Pa×s	621.37	Calculated Property
η	0.0001211	Pa×s	651.62	Calculated Property
η	0.0000990	Pa×s	681.88	Calculated Property
η	0.0000824	Pa×s	712.14	Calculated Property
η	0.0000695	Pa×s	742.39	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 4-chlorophenyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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