Chemical Properties of Isophthalic acid, isohexyl 2-nitro-5-fluorophenyl ester

InChI

InChI=1S/C20H20FNO6/c1-13(2)5-4-10-27-19(23)14-6-3-7-15(11-14)20(24)28-18-12-16(21)8-9-17(18)22(25)26/h3,6-9,11-13H,4-5,10H2,1-2H3

InChI Key

MFJXCJOKGOKSLM-UHFFFAOYSA-N

Formula

C20H20FNO6

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1

Molecular Weight¹

389.37

• 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_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	54.13	kJ/mol	Joback Calculated Property
logPoct/wat	4.546		Crippen Calculated Property
McVol	279.210	ml/mol	McGowan Calculated Property
Inp	[2906.00; 2906.00]
Inp	2906.00		NIST
Inp	2906.00		NIST
Tboil	671.01	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	[390.63; 875.03]	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			2.05130e+01
Coefficient B			1.57500e+00
Coefficient C			-8.34280e-04
Coefficient D			1.13800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	390.63	J/mol×K	273.00	Calculated Property
Cp,gas	478.33	J/mol×K	353.78	Calculated Property
Cp,gas	556.73	J/mol×K	434.56	Calculated Property
Cp,gas	626.18	J/mol×K	515.33	Calculated Property
Cp,gas	687.03	J/mol×K	596.11	Calculated Property
Cp,gas	739.66	J/mol×K	676.89	Calculated Property
Cp,gas	784.41	J/mol×K	757.67	Calculated Property
Cp,gas	821.65	J/mol×K	838.44	Calculated Property
Cp,gas	851.74	J/mol×K	919.22	Calculated Property
Cp,gas	875.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 2-nitro-5-fluorophenyl 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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