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

InChI

InChI=1S/C21H21F3O4/c1-2-3-4-7-10-27-20(25)15-8-5-6-9-16(15)21(26)28-13-14-11-18(23)19(24)12-17(14)22/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3

InChI Key

XWEOOQSECYFCSX-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

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

Molecular Weight¹

394.38

• 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	0.9800		Relay (1.0) Calculated Property
ΔfG°	-740.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1126.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.49	kJ/mol	Joback Calculated Property
ΔvapH°	103.20	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-6.77		Relay (1.0) Calculated Property
logPoct/wat	5.198		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1397.50	kPa	Joback Calculated Property
Inp	[2664.00; 2664.00]
Inp	2664.00		NIST
Inp	2664.00		NIST
Tboil	652.22	K	Relay (1.0) Calculated Property
Tc	883.28	K	Relay (1.0) Calculated Property
Tfus	294.99	K	Relay (1.0) Calculated Property
Vc	1.039	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[857.56; 916.79]	J/mol×K	[903.55; 1114.31]
Cp,gas	857.56	J/mol×K	903.55	Joback Calculated Property
Cp,gas	870.32	J/mol×K	938.68	Joback Calculated Property
Cp,gas	881.90	J/mol×K	973.80	Joback Calculated Property
Cp,gas	892.31	J/mol×K	1008.93	Joback Calculated Property
Cp,gas	901.59	J/mol×K	1044.06	Joback Calculated Property
Cp,gas	909.74	J/mol×K	1079.18	Joback Calculated Property
Cp,gas	916.79	J/mol×K	1114.31	Joback Calculated Property

Similar Compounds

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

Sources

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

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