Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, 4-dodecyl ester

InChI

InChI=1S/C21H28F6O2/c1-3-5-6-7-8-9-11-16(10-4-2)29-19(28)17-14-15(20(22,23)24)12-13-18(17)21(25,26)27/h12-14,16H,3-11H2,1-2H3

InChI Key

HIACVGMAUQZOQV-UHFFFAOYSA-N

Formula

C21H28F6O2

SMILES

CCCCCCCCC(CCC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

426.44

• 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°	-1180.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1707.42	kJ/mol	Joback Calculated Property
ΔfusH°	46.32	kJ/mol	Joback Calculated Property
ΔvapH°	67.21	kJ/mol	Joback Calculated Property
log10WS	-8.64		Crippen Calculated Property
logPoct/wat	7.800		Crippen Calculated Property
McVol	301.050	ml/mol	McGowan Calculated Property
Pc	1033.24	kPa	Joback Calculated Property
Inp	[1905.00; 1905.00]
Inp	1905.00		NIST
Inp	1905.00		NIST
Tboil	781.53	K	Joback Calculated Property
Tc	961.86	K	Joback Calculated Property
Tfus	443.43	K	Joback Calculated Property
Vc	1.208	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[933.28; 1017.37]	J/mol×K	[781.53; 961.86]
Cp,gas	933.28	J/mol×K	781.53	Joback Calculated Property
Cp,gas	949.53	J/mol×K	811.59	Joback Calculated Property
Cp,gas	964.81	J/mol×K	841.64	Joback Calculated Property
Cp,gas	979.19	J/mol×K	871.70	Joback Calculated Property
Cp,gas	992.70	J/mol×K	901.75	Joback Calculated Property
Cp,gas	1005.41	J/mol×K	931.81	Joback Calculated Property
Cp,gas	1017.37	J/mol×K	961.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, 4-dodecyl ester.

Sources

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

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