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

InChI

InChI=1S/C17H19Cl3O4/c1-3-4-5-6-11(2)23-15(21)7-8-16(22)24-17-13(19)9-12(18)10-14(17)20/h7-11H,3-6H2,1-2H3/b8-7+

InChI Key

QEHXDBTXKAHXSJ-BQYQJAHWSA-N

Formula

C17H19Cl3O4

SMILES

CCCCCC(C)OC(=O)C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

393.69

• 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°	50.67	kJ/mol	Joback Calculated Property
logPoct/wat	5.620		Crippen Calculated Property
McVol	273.930	ml/mol	McGowan Calculated Property
Inp	[2475.00; 2475.00]
Inp	2475.00		NIST
Inp	2475.00		NIST
Tboil	599.08	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	[375.08; 779.71]	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			7.00540e+01
Coefficient B			1.29814e+00
Coefficient C			-6.90080e-04
Coefficient D			1.01600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	375.08	J/mol×K	273.00	Calculated Property
Cp,gas	447.44	J/mol×K	353.78	Calculated Property
Cp,gas	512.19	J/mol×K	434.56	Calculated Property
Cp,gas	569.67	J/mol×K	515.33	Calculated Property
Cp,gas	620.19	J/mol×K	596.11	Calculated Property
Cp,gas	664.08	J/mol×K	676.89	Calculated Property
Cp,gas	701.66	J/mol×K	757.67	Calculated Property
Cp,gas	733.24	J/mol×K	838.44	Calculated Property
Cp,gas	759.15	J/mol×K	919.22	Calculated Property
Cp,gas	779.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004588; 0.0000560]	Pa×s	[499.67; 756.19]	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			-1.38874e+01
Coefficient B			3.09826e+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.			499.67
Temperature range, max.			756.19
η	0.0004588	Pa×s	499.67	Calculated Property
η	0.0003284	Pa×s	528.17	Calculated Property
η	0.0002432	Pa×s	556.68	Calculated Property
η	0.0001854	Pa×s	585.18	Calculated Property
η	0.0001450	Pa×s	613.68	Calculated Property
η	0.0001159	Pa×s	642.18	Calculated Property
η	0.0000944	Pa×s	670.69	Calculated Property
η	0.0000782	Pa×s	699.19	Calculated Property
η	0.0000657	Pa×s	727.69	Calculated Property
η	0.0000560	Pa×s	756.19	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,6-trichlorophenyl hept-2-yl 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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