Chemical Properties of 4-Fluoro-3-trifluoromethylbenzoic acid, undecyl ester

InChI

InChI=1S/C19H26F4O2/c1-2-3-4-5-6-7-8-9-10-13-25-18(24)15-11-12-17(20)16(14-15)19(21,22)23/h11-12,14H,2-10,13H2,1H3

InChI Key

UMMCIJIARJWEMO-UHFFFAOYSA-N

Formula

C19H26F4O2

SMILES

CCCCCCCCCCCOC(=O)c1ccc(F)c(C(F)(F)F)c1

Molecular Weight¹

362.40

• 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	0.9235		Relay (1.0) Calculated Property
ΔfH°gas	-1342.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.50	kJ/mol	Joback Calculated Property
ΔvapH°	90.57	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.08		Relay (1.0) Calculated Property
logPoct/wat	6.532		Crippen Calculated Property
McVol	269.330	ml/mol	McGowan Calculated Property
Pc	1191.52	kPa	Joback Calculated Property
Inp	[2026.00; 2026.00]
Inp	2026.00		NIST
Inp	2026.00		NIST
Tboil	603.65	K	Relay (1.0) Calculated Property
Tc	775.60	K	Relay (1.0) Calculated Property
Tfus	291.48	K	Relay (1.0) Calculated Property
Vc	1.022	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	[404.06; 912.81]	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			5.61000e+00
Coefficient B			1.72912e+00
Coefficient C			-1.04972e-03
Coefficient D			2.27800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	404.06	J/mol×K	273.00	Calculated Property
Cp,gas	496.04	J/mol×K	353.78	Calculated Property
Cp,gas	577.47	J/mol×K	434.56	Calculated Property
Cp,gas	649.09	J/mol×K	515.33	Calculated Property
Cp,gas	711.60	J/mol×K	596.11	Calculated Property
Cp,gas	765.72	J/mol×K	676.89	Calculated Property
Cp,gas	812.19	J/mol×K	757.67	Calculated Property
Cp,gas	851.71	J/mol×K	838.44	Calculated Property
Cp,gas	885.01	J/mol×K	919.22	Calculated Property
Cp,gas	912.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-3-trifluoromethylbenzoic acid, undecyl ester.

Sources

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

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