Chemical Properties of 4-Fluoro-2-trifluoromethylbenzoic acid, pentadecyl ester

InChI

InChI=1S/C23H34F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29-22(28)20-16-15-19(24)18-21(20)23(25,26)27/h15-16,18H,2-14,17H2,1H3

InChI Key

FRBSGERMGJUPTE-UHFFFAOYSA-N

Formula

C23H34F4O2

SMILES

CCCCCCCCCCCCCCCOC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

418.51

• 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	1.0626		Relay (1.0) Calculated Property
ΔfG°	-774.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1414.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.28	kJ/mol	Joback Calculated Property
ΔvapH°	105.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-8.17		Relay (1.0) Calculated Property
logPoct/wat	8.093		Crippen Calculated Property
McVol	325.690	ml/mol	McGowan Calculated Property
Pc	952.60	kPa	Joback Calculated Property
Inp	[2415.00; 2415.00]
Inp	2415.00		NIST
Inp	2415.00		NIST
Tboil	637.65	K	Relay (1.0) Calculated Property
Tc	817.34	K	Relay (1.0) Calculated Property
Tfus	305.24	K	Relay (1.0) Calculated Property
Vc	1.236	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1035.93; 1126.81]	J/mol×K	[832.42; 1020.27]
Cp,gas	1035.93	J/mol×K	832.42	Joback Calculated Property
Cp,gas	1053.54	J/mol×K	863.73	Joback Calculated Property
Cp,gas	1070.10	J/mol×K	895.04	Joback Calculated Property
Cp,gas	1085.65	J/mol×K	926.34	Joback Calculated Property
Cp,gas	1100.26	J/mol×K	957.65	Joback Calculated Property
Cp,gas	1113.96	J/mol×K	988.96	Joback Calculated Property
Cp,gas	1126.81	J/mol×K	1020.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-2-trifluoromethylbenzoic acid, pentadecyl ester.

Sources

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

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