Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, pentadecyl ester

InChI

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

InChI Key

XZPRUUCBYMBUQG-UHFFFAOYSA-N

Formula

C23H34F4O2

SMILES

CCCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

418.51

• 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	1.0581		Relay (1.0) Calculated Property
ΔfH°gas	-1397.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.28	kJ/mol	Joback Calculated Property
ΔvapH°	106.06	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.13		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	[2475.00; 2475.00]
Inp	2475.00		NIST
Inp	2475.00		NIST
Tboil	639.67	K	Relay (1.0) Calculated Property
Tc	814.46	K	Relay (1.0) Calculated Property
Tfus	301.96	K	Relay (1.0) Calculated Property
Vc	1.235	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.

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 2-Fluoro-3-trifluoromethylbenzoic acid, pentadecyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.