Chemical Properties of Phthalic acid, hexyl 2-trifluoromethylbenzyl ester

InChI

InChI=1S/C22H23F3O4/c1-2-3-4-9-14-28-20(26)17-11-6-7-12-18(17)21(27)29-15-16-10-5-8-13-19(16)22(23,24)25/h5-8,10-13H,2-4,9,14-15H2,1H3

InChI Key

NRHCSAOTRMJLTD-UHFFFAOYSA-N

Formula

C22H23F3O4

SMILES

CCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

408.41

Other Names

• Phthalic acid, hexyl 2-trifluorobenzyl ester

• 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	0.9629		Relay (1.0) Calculated Property
ΔfG°	-709.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1246.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.44	kJ/mol	Joback Calculated Property
ΔvapH°	101.39	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-6.26		Relay (1.0) Calculated Property
logPoct/wat	5.800		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1349.66	kPa	Joback Calculated Property
Inp	[2510.00; 2510.00]
Inp	2510.00		NIST
Inp	2510.00		NIST
Tboil	666.92	K	Relay (1.0) Calculated Property
Tc	888.61	K	Relay (1.0) Calculated Property
Tfus	291.52	K	Relay (1.0) Calculated Property
Vc	1.079	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[918.82; 981.78]	J/mol×K	[913.24; 1127.48]
Cp,gas	918.82	J/mol×K	913.24	Joback Calculated Property
Cp,gas	932.03	J/mol×K	948.95	Joback Calculated Property
Cp,gas	944.08	J/mol×K	984.65	Joback Calculated Property
Cp,gas	955.02	J/mol×K	1020.36	Joback Calculated Property
Cp,gas	964.91	J/mol×K	1056.07	Joback Calculated Property
Cp,gas	973.81	J/mol×K	1091.77	Joback Calculated Property
Cp,gas	981.78	J/mol×K	1127.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, hexyl 2-trifluoromethylbenzyl ester.

Sources

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

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