Chemical Properties of Isophthalic acid, 3-fluorophenyl isohexyl ester

InChI

InChI=1S/C20H21FO4/c1-14(2)6-5-11-24-19(22)15-7-3-8-16(12-15)20(23)25-18-10-4-9-17(21)13-18/h3-4,7-10,12-14H,5-6,11H2,1-2H3

InChI Key

WUABVLJKQVZHJI-UHFFFAOYSA-N

Formula

C20H21FO4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2cccc(F)c2)c1

Molecular Weight¹

344.38

• 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°	43.15	kJ/mol	Joback Calculated Property
log10WS	-5.87		Relay (1.0) Calculated Property
logPoct/wat	4.638		Crippen Calculated Property
McVol	261.790	ml/mol	McGowan Calculated Property
Inp	[2586.00; 2586.00]
Inp	2586.00		NIST
Inp	2586.00		NIST
Tboil	654.91	K	Relay (1.0) Calculated Property
Tfus	309.44	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	[360.90; 831.84]	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			7.23000e-01
Coefficient B			1.53514e+00
Coefficient C			-8.22920e-04
Coefficient D			1.18900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.90	J/mol×K	273.00	Calculated Property
Cp,gas	446.09	J/mol×K	353.78	Calculated Property
Cp,gas	522.18	J/mol×K	434.56	Calculated Property
Cp,gas	589.56	J/mol×K	515.33	Calculated Property
Cp,gas	648.60	J/mol×K	596.11	Calculated Property
Cp,gas	699.67	J/mol×K	676.89	Calculated Property
Cp,gas	743.16	J/mol×K	757.67	Calculated Property
Cp,gas	779.43	J/mol×K	838.44	Calculated Property
Cp,gas	808.87	J/mol×K	919.22	Calculated Property
Cp,gas	831.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3-fluorophenyl isohexyl 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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