Chemical Properties of Fumaric acid, 2-isopropoxyphenyl 3-chlorophenyl ester

InChI

InChI=1S/C19H17ClO5/c1-13(2)23-16-8-3-4-9-17(16)25-19(22)11-10-18(21)24-15-7-5-6-14(20)12-15/h3-13H,1-2H3/b11-10+

InChI Key

YOTRBBPIXZZBIE-ZHACJKMWSA-N

Formula

C19H17ClO5

SMILES

CC(C)Oc1ccccc1OC(=O)/C=C/C(=O)Oc1cccc(Cl)c1

Molecular Weight¹

360.79

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.07	kJ/mol	Joback Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-5.39		Relay (1.0) Calculated Property
logPoct/wat	4.194		Crippen Calculated Property
McVol	259.740	ml/mol	McGowan Calculated Property
Inp	[2563.00; 2563.00]
Inp	2563.00		NIST
Inp	2563.00		NIST
Tfus	361.10	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 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	[346.30; 769.37]	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			1.97500e+01
Coefficient B			1.39194e+00
Coefficient C			-7.45320e-04
Coefficient D			1.03000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	346.30	J/mol×K	273.00	Calculated Property
Cp,gas	423.46	J/mol×K	353.78	Calculated Property
Cp,gas	492.33	J/mol×K	434.56	Calculated Property
Cp,gas	553.23	J/mol×K	515.33	Calculated Property
Cp,gas	606.47	J/mol×K	596.11	Calculated Property
Cp,gas	652.39	J/mol×K	676.89	Calculated Property
Cp,gas	691.32	J/mol×K	757.67	Calculated Property
Cp,gas	723.57	J/mol×K	838.44	Calculated Property
Cp,gas	749.48	J/mol×K	919.22	Calculated Property
Cp,gas	769.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003983; 0.0000411]	Pa×s	[498.50; 778.34]	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			-1.41487e+01
Coefficient B			3.15071e+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.			498.50
Temperature range, max.			778.34
η	0.0003983	Pa×s	498.50	Calculated Property
η	0.0002748	Pa×s	529.59	Calculated Property
η	0.0001976	Pa×s	560.69	Calculated Property
η	0.0001471	Pa×s	591.78	Calculated Property
η	0.0001127	Pa×s	622.87	Calculated Property
η	0.0000886	Pa×s	653.97	Calculated Property
η	0.0000712	Pa×s	685.06	Calculated Property
η	0.0000583	Pa×s	716.15	Calculated Property
η	0.0000486	Pa×s	747.24	Calculated Property
η	0.0000411	Pa×s	778.34	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-isopropoxyphenyl 3-chlorophenyl 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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