Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, decyl ester

InChI

InChI=1S/C18H24F4O2/c1-2-3-4-5-6-7-8-9-12-24-17(23)15-13-14(18(20,21)22)10-11-16(15)19/h10-11,13H,2-9,12H2,1H3

InChI Key

QCKDMXZOUFMVNG-UHFFFAOYSA-N

Formula

C18H24F4O2

SMILES

CCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

348.38

• 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	0.8742		Relay (1.0) Calculated Property
ΔfH°gas	-1321.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.91	kJ/mol	Joback Calculated Property
ΔvapH°	86.61	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.81		Relay (1.0) Calculated Property
logPoct/wat	6.142		Crippen Calculated Property
McVol	255.240	ml/mol	McGowan Calculated Property
Pc	1274.60	kPa	Joback Calculated Property
Inp	[1921.00; 1921.00]
Inp	1921.00		NIST
Inp	1921.00		NIST
Tboil	585.02	K	Relay (1.0) Calculated Property
Tc	777.74	K	Relay (1.0) Calculated Property
Tfus	304.49	K	Relay (1.0) Calculated Property
Vc	0.966	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	[382.85; 861.22]	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			6.51900e+00
Coefficient B			1.63412e+00
Coefficient C			-9.95320e-04
Coefficient D			2.15900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.85	J/mol×K	273.00	Calculated Property
Cp,gas	469.62	J/mol×K	353.78	Calculated Property
Cp,gas	546.40	J/mol×K	434.56	Calculated Property
Cp,gas	613.86	J/mol×K	515.33	Calculated Property
Cp,gas	672.68	J/mol×K	596.11	Calculated Property
Cp,gas	723.56	J/mol×K	676.89	Calculated Property
Cp,gas	767.17	J/mol×K	757.67	Calculated Property
Cp,gas	804.19	J/mol×K	838.44	Calculated Property
Cp,gas	835.32	J/mol×K	919.22	Calculated Property
Cp,gas	861.22	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, decyl ester.

Sources

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

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