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

InChI

InChI=1S/C27H33F3O4/c1-2-3-4-5-6-7-8-9-10-13-16-33-26(31)21-14-11-12-15-22(21)27(32)34-19-20-17-24(29)25(30)18-23(20)28/h11-12,14-15,17-18H,2-10,13,16,19H2,1H3

InChI Key

WRBXAYVZGZEMAS-UHFFFAOYSA-N

Formula

C27H33F3O4

SMILES

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

Molecular Weight¹

478.54

• 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	1.2197		Relay (1.0) Calculated Property
ΔfG°	-689.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1242.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	67.03	kJ/mol	Joback Calculated Property
ΔvapH°	125.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-8.53		Relay (1.0) Calculated Property
logPoct/wat	7.539		Crippen Calculated Property
McVol	363.960	ml/mol	McGowan Calculated Property
Pc	946.16	kPa	Joback Calculated Property
Inp	[3271.00; 3271.00]
Inp	3271.00		NIST
Inp	3271.00		NIST
Tboil	696.28	K	Relay (1.0) Calculated Property
Tc	924.16	K	Relay (1.0) Calculated Property
Tfus	310.61	K	Relay (1.0) Calculated Property
Vc	1.365	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1215.51; 1274.43]	J/mol×K	[1040.83; 1276.33]
Cp,gas	1215.51	J/mol×K	1040.83	Joback Calculated Property
Cp,gas	1229.32	J/mol×K	1080.08	Joback Calculated Property
Cp,gas	1241.45	J/mol×K	1119.33	Joback Calculated Property
Cp,gas	1251.98	J/mol×K	1158.58	Joback Calculated Property
Cp,gas	1260.95	J/mol×K	1197.83	Joback Calculated Property
Cp,gas	1268.41	J/mol×K	1237.08	Joback Calculated Property
Cp,gas	1274.43	J/mol×K	1276.33	Joback Calculated Property

Similar Compounds

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

Sources

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

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