Chemical Properties of Isophthalic acid, isohexyl 2,4,5-trichlorophenyl ester

InChI

InChI=1S/C20H19Cl3O4/c1-12(2)5-4-8-26-19(24)13-6-3-7-14(9-13)20(25)27-18-11-16(22)15(21)10-17(18)23/h3,6-7,9-12H,4-5,8H2,1-2H3

InChI Key

PGYYHQREOVXUTR-UHFFFAOYSA-N

Formula

C20H19Cl3O4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)c1

Molecular Weight¹

429.72

• 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°	51.89	kJ/mol	Joback Calculated Property
log10WS	-7.39		Relay (1.0) Calculated Property
logPoct/wat	6.459		Crippen Calculated Property
McVol	296.740	ml/mol	McGowan Calculated Property
Inp	[3053.00; 3053.00]
Inp	3053.00		NIST
Inp	3053.00		NIST
Tboil	672.03	K	Relay (1.0) Calculated Property
Tfus	337.93	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[833.27; 871.21]	J/mol×K	[958.77; 1194.34]
Cp,gas	833.27	J/mol×K	958.77	Joback Calculated Property
Cp,gas	843.05	J/mol×K	998.03	Joback Calculated Property
Cp,gas	851.40	J/mol×K	1037.29	Joback Calculated Property
Cp,gas	858.36	J/mol×K	1076.55	Joback Calculated Property
Cp,gas	863.96	J/mol×K	1115.81	Joback Calculated Property
Cp,gas	868.23	J/mol×K	1155.08	Joback Calculated Property
Cp,gas	871.21	J/mol×K	1194.34	Joback Calculated Property
η	[0.0000257; 0.0002648]	Pa×s	[577.50; 958.77]
η	0.0002648	Pa×s	577.50	Joback Calculated Property
η	0.0001481	Pa×s	641.04	Joback Calculated Property
η	0.0000919	Pa×s	704.59	Joback Calculated Property
η	0.0000618	Pa×s	768.13	Joback Calculated Property
η	0.0000441	Pa×s	831.68	Joback Calculated Property
η	0.0000330	Pa×s	895.22	Joback Calculated Property
η	0.0000257	Pa×s	958.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 2,4,5-trichlorophenyl 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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