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

InChI

InChI=1S/C18H21Cl3O4/c1-3-4-5-6-7-12(2)24-16(22)8-9-17(23)25-18-14(20)10-13(19)11-15(18)21/h8-12H,3-7H2,1-2H3/b9-8+

InChI Key

YICOYUMTYGGFAX-CMDGGOBGSA-N

Formula

C18H21Cl3O4

SMILES

CCCCCCC(C)OC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

407.72

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	53.26	kJ/mol	Joback Calculated Property
logPoct/wat	6.010		Crippen Calculated Property
McVol	288.020	ml/mol	McGowan Calculated Property
Inp	[2576.00; 2576.00]
Inp	2576.00		NIST
Inp	2576.00		NIST
Tboil	611.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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, 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	[396.30; 831.31]	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			6.91450e+01
Coefficient B			1.39314e+00
Coefficient C			-7.44480e-04
Coefficient D			1.13500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	396.30	J/mol×K	273.00	Calculated Property
Cp,gas	473.85	J/mol×K	353.78	Calculated Property
Cp,gas	543.27	J/mol×K	434.56	Calculated Property
Cp,gas	604.90	J/mol×K	515.33	Calculated Property
Cp,gas	659.10	J/mol×K	596.11	Calculated Property
Cp,gas	706.24	J/mol×K	676.89	Calculated Property
Cp,gas	746.67	J/mol×K	757.67	Calculated Property
Cp,gas	780.75	J/mol×K	838.44	Calculated Property
Cp,gas	808.84	J/mol×K	919.22	Calculated Property
Cp,gas	831.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004084; 0.0000495]	Pa×s	[510.94; 771.66]	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			-1.40514e+01
Coefficient B			3.19242e+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.			510.94
Temperature range, max.			771.66
η	0.0004084	Pa×s	510.94	Calculated Property
η	0.0002921	Pa×s	539.91	Calculated Property
η	0.0002161	Pa×s	568.88	Calculated Property
η	0.0001647	Pa×s	597.85	Calculated Property
η	0.0001287	Pa×s	626.81	Calculated Property
η	0.0001027	Pa×s	655.78	Calculated Property
η	0.0000836	Pa×s	684.75	Calculated Property
η	0.0000692	Pa×s	713.72	Calculated Property
η	0.0000581	Pa×s	742.69	Calculated Property
η	0.0000495	Pa×s	771.66	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-octyl 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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