Chemical Properties of Fumaric acid, 3,5-dimethylphenyl 2,4,6-trichlorophenyl ester

InChI

InChI=1S/C18H13Cl3O4/c1-10-5-11(2)7-13(6-10)24-16(22)3-4-17(23)25-18-14(20)8-12(19)9-15(18)21/h3-9H,1-2H3

InChI Key

ATRFQQXXYJAUSH-UHFFFAOYSA-N

Formula

C18H13Cl3O4

SMILES

Cc1cc(C)cc(OC(=O)/C=C/C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1

Molecular Weight¹

399.66

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.04	kJ/mol	Joback Calculated Property
log10WS	-7.51		Relay (1.0) Calculated Property
logPoct/wat	5.331		Crippen Calculated Property
McVol	264.260	ml/mol	McGowan Calculated Property
Inp	[2794.00; 2794.00]
Inp	2794.00		NIST
Inp	2794.00		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 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	[344.46; 706.16]	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			6.55200e+01
Coefficient B			1.18934e+00
Coefficient C			-6.38400e-04
Coefficient D			8.97000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	344.46	J/mol×K	273.00	Calculated Property
Cp,gas	410.35	J/mol×K	353.78	Calculated Property
Cp,gas	469.16	J/mol×K	434.56	Calculated Property
Cp,gas	521.16	J/mol×K	515.33	Calculated Property
Cp,gas	566.65	J/mol×K	596.11	Calculated Property
Cp,gas	605.89	J/mol×K	676.89	Calculated Property
Cp,gas	639.18	J/mol×K	757.67	Calculated Property
Cp,gas	666.80	J/mol×K	838.44	Calculated Property
Cp,gas	689.03	J/mol×K	919.22	Calculated Property
Cp,gas	706.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002511; 0.0000526]	Pa×s	[577.40; 816.14]	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			-1.36334e+01
Coefficient B			3.08550e+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.			577.40
Temperature range, max.			816.14
η	0.0002511	Pa×s	577.40	Calculated Property
η	0.0001986	Pa×s	603.93	Calculated Property
η	0.0001602	Pa×s	630.45	Calculated Property
η	0.0001314	Pa×s	656.98	Calculated Property
η	0.0001095	Pa×s	683.51	Calculated Property
η	0.0000925	Pa×s	710.03	Calculated Property
η	0.0000791	Pa×s	736.56	Calculated Property
η	0.0000684	Pa×s	763.09	Calculated Property
η	0.0000597	Pa×s	789.61	Calculated Property
η	0.0000526	Pa×s	816.14	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3,5-dimethylphenyl 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

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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