Chemical Properties of Fumaric acid, 4-chlorophenyl 8-chlorooctyl ester

InChI

InChI=1S/C18H22Cl2O4/c19-13-5-3-1-2-4-6-14-23-17(21)11-12-18(22)24-16-9-7-15(20)8-10-16/h7-12H,1-6,13-14H2/b12-11+

InChI Key

KOKFVOREEYHZOP-VAWYXSNFSA-N

Formula

C18H22Cl2O4

SMILES

O=C(C=CC(=O)Oc1ccc(Cl)cc1)OCCCCCCCCCl

Molecular Weight¹

373.27

• 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).
• 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°	53.36	kJ/mol	Joback Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
logPoct/wat	4.924		Crippen Calculated Property
McVol	275.780	ml/mol	McGowan Calculated Property
Inp	[2811.00; 2811.00]
Inp	2811.00		NIST
Inp	2811.00		NIST
Tboil	639.45	K	Relay (1.0) Calculated Property
Tfus	316.52	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, Log10 of Water solubility in mol/l 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	[378.10; 828.58]	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			2.93380e+01
Coefficient B			1.49940e+00
Coefficient C			-8.54960e-04
Coefficient D			1.54800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	378.10	J/mol×K	273.00	Calculated Property
Cp,gas	459.64	J/mol×K	353.78	Calculated Property
Cp,gas	532.16	J/mol×K	434.56	Calculated Property
Cp,gas	596.16	J/mol×K	515.33	Calculated Property
Cp,gas	652.13	J/mol×K	596.11	Calculated Property
Cp,gas	700.55	J/mol×K	676.89	Calculated Property
Cp,gas	741.92	J/mol×K	757.67	Calculated Property
Cp,gas	776.72	J/mol×K	838.44	Calculated Property
Cp,gas	805.44	J/mol×K	919.22	Calculated Property
Cp,gas	828.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006440; 0.0000619]	Pa×s	[470.98; 733.10]	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			-1.38997e+01
Coefficient B			3.08580e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			470.98
Temperature range, max.			733.10
η	0.0006440	Pa×s	470.98	Calculated Property
η	0.0004397	Pa×s	500.10	Calculated Property
η	0.0003131	Pa×s	529.23	Calculated Property
η	0.0002310	Pa×s	558.35	Calculated Property
η	0.0001756	Pa×s	587.48	Calculated Property
η	0.0001371	Pa×s	616.60	Calculated Property
η	0.0001094	Pa×s	645.72	Calculated Property
η	0.0000890	Pa×s	674.85	Calculated Property
η	0.0000736	Pa×s	703.97	Calculated Property
η	0.0000619	Pa×s	733.10	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorophenyl 8-chlorooctyl 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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