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

InChI

InChI=1S/C31H41F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-37-30(35)25-18-15-16-19-26(25)31(36)38-23-24-21-28(33)29(34)22-27(24)32/h15-16,18-19,21-22H,2-14,17,20,23H2,1H3

InChI Key

AHTOKSRBHHBGDC-UHFFFAOYSA-N

Formula

C31H41F3O4

SMILES

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

Molecular Weight¹

534.65

• 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°	-655.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1333.92	kJ/mol	Joback Calculated Property
ΔfusH°	77.39	kJ/mol	Joback Calculated Property
ΔvapH°	107.66	kJ/mol	Joback Calculated Property
log10WS	-11.34		Crippen Calculated Property
logPoct/wat	9.099		Crippen Calculated Property
McVol	420.320	ml/mol	McGowan Calculated Property
Pc	756.82	kPa	Joback Calculated Property
Inp	[2593.00; 2593.00]
Inp	2593.00		NIST
Inp	2593.00		NIST
Tboil	1132.35	K	Joback Calculated Property
Tc	1407.90	K	Joback Calculated Property
Tfus	688.14	K	Joback Calculated Property
Vc	1.657	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1461.88; 1517.63]	J/mol×K	[1132.35; 1407.90]
Cp,gas	1461.88	J/mol×K	1132.35	Joback Calculated Property
Cp,gas	1476.54	J/mol×K	1178.27	Joback Calculated Property
Cp,gas	1488.91	J/mol×K	1224.20	Joback Calculated Property
Cp,gas	1499.08	J/mol×K	1270.12	Joback Calculated Property
Cp,gas	1507.18	J/mol×K	1316.05	Joback Calculated Property
Cp,gas	1513.33	J/mol×K	1361.97	Joback Calculated Property
Cp,gas	1517.63	J/mol×K	1407.90	Joback Calculated Property

Similar Compounds

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

Sources

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

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