Chemical Properties of Phthalic acid, undecyl 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C26H31F3O4/c1-2-3-4-5-6-7-8-9-12-15-32-25(30)20-13-10-11-14-21(20)26(31)33-18-19-16-23(28)24(29)17-22(19)27/h10-11,13-14,16-17H,2-9,12,15,18H2,1H3

InChI Key

WEZTWGMVOALTPJ-UHFFFAOYSA-N

Formula

C26H31F3O4

SMILES

CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

464.52

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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	1.1814		Relay (1.0) Calculated Property
ΔfG°	-697.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1222.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.44	kJ/mol	Joback Calculated Property
ΔvapH°	121.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-8.25		Relay (1.0) Calculated Property
logPoct/wat	7.149		Crippen Calculated Property
McVol	349.870	ml/mol	McGowan Calculated Property
Pc	1004.62	kPa	Joback Calculated Property
Inp	[3168.00; 3168.00]
Inp	3168.00		NIST
Inp	3168.00		NIST
Tboil	689.26	K	Relay (1.0) Calculated Property
Tc	917.82	K	Relay (1.0) Calculated Property
Tfus	308.33	K	Relay (1.0) Calculated Property
Vc	1.311	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1154.69; 1213.99]	J/mol×K	[1017.95; 1246.72]
Cp,gas	1154.69	J/mol×K	1017.95	Joback Calculated Property
Cp,gas	1168.31	J/mol×K	1056.08	Joback Calculated Property
Cp,gas	1180.38	J/mol×K	1094.21	Joback Calculated Property
Cp,gas	1190.93	J/mol×K	1132.33	Joback Calculated Property
Cp,gas	1200.02	J/mol×K	1170.46	Joback Calculated Property
Cp,gas	1207.69	J/mol×K	1208.59	Joback Calculated Property
Cp,gas	1213.99	J/mol×K	1246.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, undecyl 2,4,5-trifluorobenzyl ester.

Sources

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

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