Chemical Properties of Glutaric acid, 2,4,6-trichlorophenyl 3-nitrobenzyl ester

InChI

InChI=1S/C18H14Cl3NO6/c19-12-8-14(20)18(15(21)9-12)28-17(24)6-2-5-16(23)27-10-11-3-1-4-13(7-11)22(25)26/h1,3-4,7-9H,2,5-6,10H2

InChI Key

XGDIQGXFASPMQQ-UHFFFAOYSA-N

Formula

C18H14Cl3NO6

SMILES

O=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

446.67

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	61.59	kJ/mol	Joback Calculated Property
logPoct/wat	5.374		Crippen Calculated Property
McVol	285.980	ml/mol	McGowan Calculated Property
Inp	[3364.00; 3364.00]
Inp	3364.00		NIST
Inp	3364.00		NIST
Tfus	337.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[383.08; 786.01]	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			7.08940e+01
Coefficient B			1.32816e+00
Coefficient C			-7.00040e-04
Coefficient D			8.70000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	383.08	J/mol×K	273.00	Calculated Property
Cp,gas	457.00	J/mol×K	353.78	Calculated Property
Cp,gas	523.00	J/mol×K	434.56	Calculated Property
Cp,gas	581.34	J/mol×K	515.33	Calculated Property
Cp,gas	632.30	J/mol×K	596.11	Calculated Property
Cp,gas	676.15	J/mol×K	676.89	Calculated Property
Cp,gas	713.17	J/mol×K	757.67	Calculated Property
Cp,gas	743.64	J/mol×K	838.44	Calculated Property
Cp,gas	767.83	J/mol×K	919.22	Calculated Property
Cp,gas	786.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2,4,6-trichlorophenyl 3-nitrobenzyl 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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