Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, 3-tridecyl ester

InChI

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

InChI Key

AQDZQJVOTPTKTN-UHFFFAOYSA-N

Formula

C21H30F4O2

SMILES

CCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

390.46

• 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).
• 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
ΔfG°	-793.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-1306.45	kJ/mol	Joback Calculated Property
ΔfusH°	47.58	kJ/mol	Joback Calculated Property
ΔvapH°	70.14	kJ/mol	Joback Calculated Property
log10WS	-8.28		Crippen Calculated Property
logPoct/wat	7.311		Crippen Calculated Property
McVol	297.510	ml/mol	McGowan Calculated Property
Pc	1082.06	kPa	Joback Calculated Property
Inp	[2101.00; 2101.00]
Inp	2101.00		NIST
Inp	2101.00		NIST
Tboil	786.22	K	Joback Calculated Property
Tc	969.32	K	Joback Calculated Property
Tfus	439.83	K	Joback Calculated Property
Vc	1.183	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[916.79; 1004.26]	J/mol×K	[786.22; 969.32]
Cp,gas	916.79	J/mol×K	786.22	Joback Calculated Property
Cp,gas	933.69	J/mol×K	816.74	Joback Calculated Property
Cp,gas	949.60	J/mol×K	847.25	Joback Calculated Property
Cp,gas	964.57	J/mol×K	877.77	Joback Calculated Property
Cp,gas	978.65	J/mol×K	908.29	Joback Calculated Property
Cp,gas	991.86	J/mol×K	938.80	Joback Calculated Property
Cp,gas	1004.26	J/mol×K	969.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, 3-tridecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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