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

InChI

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

InChI Key

KNJJHWUGZXIWOR-UHFFFAOYSA-N

Formula

C21H30F4O2

SMILES

CCCCCCCCCCCCCOC(=O)c1ccc(F)cc1C(F)(F)F

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°	-791.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1301.17	kJ/mol	Joback Calculated Property
ΔfusH°	51.10	kJ/mol	Joback Calculated Property
ΔvapH°	70.53	kJ/mol	Joback Calculated Property
log10WS	-8.17		Crippen 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	[2210.00; 2210.00]
Inp	2210.00		NIST
Inp	2210.00		NIST
Tboil	786.66	K	Joback Calculated Property
Tc	968.61	K	Joback Calculated Property
Tfus	454.83	K	Joback Calculated Property
Vc	1.188	m3/kmol	Joback Calculated Property

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 4-Fluoro-2-trifluoromethylbenzoic acid, tridecyl ester.

Sources

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

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