Chemical Properties of Isophthalic acid, 2-fluorophenyl isobutyl ester

InChI

InChI=1S/C18H17FO4/c1-12(2)11-22-17(20)13-6-5-7-14(10-13)18(21)23-16-9-4-3-8-15(16)19/h3-10,12H,11H2,1-2H3

InChI Key

AUIGOZXESVGXEA-UHFFFAOYSA-N

Formula

C18H17FO4

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2ccccc2F)c1

Molecular Weight¹

316.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• 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°	37.97	kJ/mol	Joback Calculated Property
log10WS	-4.94		Relay (1.0) Calculated Property
logPoct/wat	3.858		Crippen Calculated Property
McVol	233.610	ml/mol	McGowan Calculated Property
Inp	[2377.00; 2377.00]
Inp	2377.00		NIST
Inp	2377.00		NIST
Tboil	633.62	K	Relay (1.0) Calculated Property
Tfus	324.75	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, 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	[318.48; 728.66]	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			2.54100e+00
Coefficient B			1.34514e+00
Coefficient C			-7.14120e-04
Coefficient D			9.51000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.48	J/mol×K	273.00	Calculated Property
Cp,gas	393.25	J/mol×K	353.78	Calculated Property
Cp,gas	460.03	J/mol×K	434.56	Calculated Property
Cp,gas	519.10	J/mol×K	515.33	Calculated Property
Cp,gas	570.78	J/mol×K	596.11	Calculated Property
Cp,gas	615.35	J/mol×K	676.89	Calculated Property
Cp,gas	653.13	J/mol×K	757.67	Calculated Property
Cp,gas	684.40	J/mol×K	838.44	Calculated Property
Cp,gas	709.48	J/mol×K	919.22	Calculated Property
Cp,gas	728.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-fluorophenyl isobutyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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