Chemical Properties of Isophthalic acid, 2-fluorophenyl pentyl ester

InChI

InChI=1S/C19H19FO4/c1-2-3-6-12-23-18(21)14-8-7-9-15(13-14)19(22)24-17-11-5-4-10-16(17)20/h4-5,7-11,13H,2-3,6,12H2,1H3

InChI Key

YFONYOKHYMDXKJ-UHFFFAOYSA-N

Formula

C19H19FO4

SMILES

CCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2F)c1

Molecular Weight¹

330.35

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8856		Relay (1.0) Calculated Property
ΔfH°gas	-776.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.09	kJ/mol	Joback Calculated Property
ΔvapH°	96.48	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.45		Relay (1.0) Calculated Property
logPoct/wat	4.392		Crippen Calculated Property
McVol	247.700	ml/mol	McGowan Calculated Property
Pc	1672.79	kPa	Joback Calculated Property
Inp	[2537.00; 2537.00]
Inp	2537.00		NIST
Inp	2537.00		NIST
Tboil	641.04	K	Relay (1.0) Calculated Property
Tc	886.12	K	Relay (1.0) Calculated Property
Tfus	304.81	K	Relay (1.0) Calculated Property
Vc	0.914	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[340.00; 779.71]	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			3.31400e+00
Coefficient B			1.43422e+00
Coefficient C			-7.65320e-04
Coefficient D			1.07500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	340.00	J/mol×K	273.00	Calculated Property
Cp,gas	419.68	J/mol×K	353.78	Calculated Property
Cp,gas	490.86	J/mol×K	434.56	Calculated Property
Cp,gas	553.88	J/mol×K	515.33	Calculated Property
Cp,gas	609.08	J/mol×K	596.11	Calculated Property
Cp,gas	656.81	J/mol×K	676.89	Calculated Property
Cp,gas	697.39	J/mol×K	757.67	Calculated Property
Cp,gas	731.18	J/mol×K	838.44	Calculated Property
Cp,gas	758.51	J/mol×K	919.22	Calculated Property
Cp,gas	779.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-fluorophenyl pentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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