Chemical Properties of Phthalic acid, pentadecyl 4-trifluoromethoxybenzyl ester

InChI

InChI=1S/C31H41F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-37-29(35)27-17-14-15-18-28(27)30(36)38-24-25-19-21-26(22-20-25)39-31(32,33)34/h14-15,17-22H,2-13,16,23-24H2,1H3

InChI Key

XVNIQYXDLPXEML-UHFFFAOYSA-N

Formula

C31H41F3O5

SMILES

CCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(OC(F)(F)F)cc1

Molecular Weight¹

550.65

• 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	1.3786		Relay (1.0) Calculated Property
ΔfG°	-738.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-1598.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.94	kJ/mol	Joback Calculated Property
ΔvapH°	135.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-9.13		Relay (1.0) Calculated Property
logPoct/wat	9.190		Crippen Calculated Property
McVol	426.190	ml/mol	McGowan Calculated Property
Pc	770.32	kPa	Joback Calculated Property
Inp	[3288.00; 3288.00]
Inp	3288.00		NIST
Inp	3288.00		NIST
Tboil	736.90	K	Relay (1.0) Calculated Property
Tc	932.60	K	Relay (1.0) Calculated Property
Tfus	285.39	K	Relay (1.0) Calculated Property
Vc	1.589	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1490.32; 1547.02]	J/mol×K	[1141.58; 1416.48]
Cp,gas	1490.32	J/mol×K	1141.58	Joback Calculated Property
Cp,gas	1504.48	J/mol×K	1187.40	Joback Calculated Property
Cp,gas	1516.55	J/mol×K	1233.21	Joback Calculated Property
Cp,gas	1526.68	J/mol×K	1279.03	Joback Calculated Property
Cp,gas	1535.04	J/mol×K	1324.85	Joback Calculated Property
Cp,gas	1541.77	J/mol×K	1370.66	Joback Calculated Property
Cp,gas	1547.02	J/mol×K	1416.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, pentadecyl 4-trifluoromethoxybenzyl ester.

Sources

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

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