Chemical Properties of Fumaric acid, isohexyl 2,3,5-trichlorophenyl ester

InChI

InChI=1S/C16H17Cl3O4/c1-10(2)4-3-7-22-14(20)5-6-15(21)23-13-9-11(17)8-12(18)16(13)19/h5-6,8-10H,3-4,7H2,1-2H3/b6-5+

InChI Key

ZJEUAPZXNZRZAM-AATRIKPKSA-N

Formula

C16H17Cl3O4

SMILES

CC(C)CCCOC(=O)C=CC(=O)Oc1cc(Cl)cc(Cl)c1Cl

Molecular Weight¹

379.66

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	48.08	kJ/mol	Joback Calculated Property
logPoct/wat	5.088		Crippen Calculated Property
McVol	259.840	ml/mol	McGowan Calculated Property
Inp	[2488.00; 2488.00]
Inp	2488.00		NIST
Inp	2488.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[353.87; 728.12]	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			7.09630e+01
Coefficient B			1.20314e+00
Coefficient C			-6.35680e-04
Coefficient D			8.97000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	353.87	J/mol×K	273.00	Calculated Property
Cp,gas	421.02	J/mol×K	353.78	Calculated Property
Cp,gas	481.11	J/mol×K	434.56	Calculated Property
Cp,gas	534.44	J/mol×K	515.33	Calculated Property
Cp,gas	581.28	J/mol×K	596.11	Calculated Property
Cp,gas	621.92	J/mol×K	676.89	Calculated Property
Cp,gas	656.64	J/mol×K	757.67	Calculated Property
Cp,gas	685.72	J/mol×K	838.44	Calculated Property
Cp,gas	709.46	J/mol×K	919.22	Calculated Property
Cp,gas	728.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005137; 0.0000630]	Pa×s	[488.40; 741.21]	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			-1.37247e+01
Coefficient B			3.00410e+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.			488.40
Temperature range, max.			741.21
η	0.0005137	Pa×s	488.40	Calculated Property
η	0.0003677	Pa×s	516.49	Calculated Property
η	0.0002724	Pa×s	544.58	Calculated Property
η	0.0002078	Pa×s	572.67	Calculated Property
η	0.0001626	Pa×s	600.76	Calculated Property
η	0.0001301	Pa×s	628.85	Calculated Property
η	0.0001060	Pa×s	656.94	Calculated Property
η	0.0000879	Pa×s	685.03	Calculated Property
η	0.0000740	Pa×s	713.12	Calculated Property
η	0.0000630	Pa×s	741.21	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isohexyl 2,3,5-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

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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