Chemical Properties of Glutaric acid, 2-fluorophenyl 3-nitrobenzyl ester

InChI

InChI=1S/C18H16FNO6/c19-15-7-1-2-8-16(15)26-18(22)10-4-9-17(21)25-12-13-5-3-6-14(11-13)20(23)24/h1-3,5-8,11H,4,9-10,12H2

InChI Key

FNBBSSTYTXOSTI-UHFFFAOYSA-N

Formula

C18H16FNO6

SMILES

O=C(CCCC(=O)Oc1ccccc1F)OCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

361.32

• 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°	52.86	kJ/mol	Joback Calculated Property
logPoct/wat	3.553		Crippen Calculated Property
McVol	251.030	ml/mol	McGowan Calculated Property
Inp	[2885.00; 2885.00]
Inp	2885.00		NIST
Inp	2885.00		NIST
Tfus	330.15	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	[345.96; 774.35]	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			9.71400e+00
Coefficient B			1.43856e+00
Coefficient C			-7.89320e-04
Coefficient D			1.15400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.96	J/mol×K	273.00	Calculated Property
Cp,gas	424.96	J/mol×K	353.78	Calculated Property
Cp,gas	495.26	J/mol×K	434.56	Calculated Property
Cp,gas	557.23	J/mol×K	515.33	Calculated Property
Cp,gas	611.22	J/mol×K	596.11	Calculated Property
Cp,gas	657.60	J/mol×K	676.89	Calculated Property
Cp,gas	696.74	J/mol×K	757.67	Calculated Property
Cp,gas	729.00	J/mol×K	838.44	Calculated Property
Cp,gas	754.75	J/mol×K	919.22	Calculated Property
Cp,gas	774.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-fluorophenyl 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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