Chemical Properties of 4-Fluoro-2-trifluromethylbenzoic acid, 3-dodecyl ester

InChI

InChI=1S/C20H28F4O2/c1-3-5-6-7-8-9-10-11-16(4-2)26-19(25)17-13-12-15(21)14-18(17)20(22,23)24/h12-14,16H,3-11H2,1-2H3

InChI Key

XALOMTPMLJTQRI-UHFFFAOYSA-N

Formula

C20H28F4O2

SMILES

CCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

376.43

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• 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	0.8976		Relay (1.0) Calculated Property
ΔfG°	-802.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-1373.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.99	kJ/mol	Joback Calculated Property
ΔvapH°	91.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	-7.05		Relay (1.0) Calculated Property
logPoct/wat	6.921		Crippen Calculated Property
McVol	283.420	ml/mol	McGowan Calculated Property
Pc	1153.78	kPa	Joback Calculated Property
Inp	[2015.00; 2015.00]
Inp	2015.00		NIST
Inp	2015.00		NIST
Tboil	601.96	K	Relay (1.0) Calculated Property
Tc	781.14	K	Relay (1.0) Calculated Property
Tfus	276.20	K	Relay (1.0) Calculated Property
Vc	1.059	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[858.25; 944.06]	J/mol×K	[763.34; 944.85]
Cp,gas	858.25	J/mol×K	763.34	Joback Calculated Property
Cp,gas	874.80	J/mol×K	793.59	Joback Calculated Property
Cp,gas	890.39	J/mol×K	823.84	Joback Calculated Property
Cp,gas	905.08	J/mol×K	854.10	Joback Calculated Property
Cp,gas	918.89	J/mol×K	884.35	Joback Calculated Property
Cp,gas	931.87	J/mol×K	914.60	Joback Calculated Property
Cp,gas	944.06	J/mol×K	944.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-2-trifluromethylbenzoic acid, 3-dodecyl ester.

Sources

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

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