Chemical Properties of Glutaric acid, 2-fluorophenyl 4-cyanophenyl ester

InChI

InChI=1S/C18H14FNO4/c19-15-4-1-2-5-16(15)24-18(22)7-3-6-17(21)23-14-10-8-13(12-20)9-11-14/h1-2,4-5,8-11H,3,6-7H2

InChI Key

KVYAJCPBAMCFGI-UHFFFAOYSA-N

Formula

C18H14FNO4

SMILES

N#Cc1ccc(OC(=O)CCCC(=O)Oc2ccccc2F)cc1

Molecular Weight¹

327.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.00	kJ/mol	Joback Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
logPoct/wat	3.379		Crippen Calculated Property
McVol	234.990	ml/mol	McGowan Calculated Property
Inp	[2674.00; 2674.00]
Inp	2674.00		NIST
Inp	2674.00		NIST
Tboil	666.22	K	Relay (1.0) Calculated Property
Tfus	356.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[320.17; 704.60]	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			2.12230e+01
Coefficient B			1.27400e+00
Coefficient C			-6.79920e-04
Coefficient D			8.93000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	320.17	J/mol×K	273.00	Calculated Property
Cp,gas	390.79	J/mol×K	353.78	Calculated Property
Cp,gas	453.78	J/mol×K	434.56	Calculated Property
Cp,gas	509.41	J/mol×K	515.33	Calculated Property
Cp,gas	557.98	J/mol×K	596.11	Calculated Property
Cp,gas	599.75	J/mol×K	676.89	Calculated Property
Cp,gas	635.02	J/mol×K	757.67	Calculated Property
Cp,gas	664.06	J/mol×K	838.44	Calculated Property
Cp,gas	687.16	J/mol×K	919.22	Calculated Property
Cp,gas	704.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-fluorophenyl 4-cyanophenyl 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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