Chemical Properties of Fumaric acid, 2-isopropylphenyl 2,4,6-trichlorophenyl ester

InChI

InChI=1S/C19H15Cl3O4/c1-11(2)13-5-3-4-6-16(13)25-17(23)7-8-18(24)26-19-14(21)9-12(20)10-15(19)22/h3-11H,1-2H3/b8-7+

InChI Key

LNYOMCCTXRXPMO-BQYQJAHWSA-N

Formula

C19H15Cl3O4

SMILES

CC(C)c1ccccc1OC(=O)C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

413.68

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.50	kJ/mol	Joback Calculated Property
log10WS	-6.97		Relay (1.0) Calculated Property
logPoct/wat	5.837		Crippen Calculated Property
McVol	278.350	ml/mol	McGowan Calculated Property
Inp	[2736.00; 2736.00]
Inp	2736.00		NIST
Inp	2736.00		NIST
Tfus	367.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[362.80; 761.33]	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			4.86300e+01
Coefficient B			1.34974e+00
Coefficient C			-7.63040e-04
Coefficient D			1.26000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	362.80	J/mol×K	273.00	Calculated Property
Cp,gas	436.22	J/mol×K	353.78	Calculated Property
Cp,gas	501.42	J/mol×K	434.56	Calculated Property
Cp,gas	558.80	J/mol×K	515.33	Calculated Property
Cp,gas	608.77	J/mol×K	596.11	Calculated Property
Cp,gas	651.72	J/mol×K	676.89	Calculated Property
Cp,gas	688.06	J/mol×K	757.67	Calculated Property
Cp,gas	718.17	J/mol×K	838.44	Calculated Property
Cp,gas	742.46	J/mol×K	919.22	Calculated Property
Cp,gas	761.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002744; 0.0000419]	Pa×s	[561.15; 828.25]	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			-1.40259e+01
Coefficient B			3.26874e+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.			561.15
Temperature range, max.			828.25
η	0.0002744	Pa×s	561.15	Calculated Property
η	0.0002048	Pa×s	590.83	Calculated Property
η	0.0001572	Pa×s	620.51	Calculated Property
η	0.0001236	Pa×s	650.18	Calculated Property
η	0.0000992	Pa×s	679.86	Calculated Property
η	0.0000812	Pa×s	709.54	Calculated Property
η	0.0000675	Pa×s	739.22	Calculated Property
η	0.0000569	Pa×s	768.90	Calculated Property
η	0.0000486	Pa×s	798.57	Calculated Property
η	0.0000419	Pa×s	828.25	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-isopropylphenyl 2,4,6-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

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