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

InChI

InChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-20(26)17-14-13-15-18(19(17)22)21(23,24)25/h13-15H,2-12,16H2,1H3

InChI Key

GPLPQLIBQWMIPQ-UHFFFAOYSA-N

Formula

C21H30F4O2

SMILES

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

Molecular Weight¹

390.46

• 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	0.9854		Relay (1.0) Calculated Property
ΔfH°gas	-1359.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.10	kJ/mol	Joback Calculated Property
ΔvapH°	97.86	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.57		Relay (1.0) Calculated Property
logPoct/wat	7.312		Crippen Calculated Property
McVol	297.510	ml/mol	McGowan Calculated Property
Pc	1076.39	kPa	Joback Calculated Property
Inp	[2271.00; 2271.00]
Inp	2271.00		NIST
Inp	2271.00		NIST
Tboil	621.32	K	Relay (1.0) Calculated Property
Tc	795.94	K	Relay (1.0) Calculated Property
Tfus	294.40	K	Relay (1.0) Calculated Property
Vc	1.127	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	[916.29; 1003.38]	J/mol×K	[786.66; 968.61]
Cp,gas	916.29	J/mol×K	786.66	Joback Calculated Property
Cp,gas	933.08	J/mol×K	816.98	Joback Calculated Property
Cp,gas	948.90	J/mol×K	847.31	Joback Calculated Property
Cp,gas	963.80	J/mol×K	877.63	Joback Calculated Property
Cp,gas	977.82	J/mol×K	907.96	Joback Calculated Property
Cp,gas	991.00	J/mol×K	938.28	Joback Calculated Property
Cp,gas	1003.38	J/mol×K	968.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, tridecyl ester.

Sources

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

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