Chemical Properties of Terephthalic acid, butyl 4-trifluoromethoxybenzyl ester

InChI

InChI=1S/C20H19F3O5/c1-2-3-12-26-18(24)15-6-8-16(9-7-15)19(25)27-13-14-4-10-17(11-5-14)28-20(21,22)23/h4-11H,2-3,12-13H2,1H3

InChI Key

GCJVKCAERDMRLW-UHFFFAOYSA-N

Formula

C20H19F3O5

SMILES

CCCCOC(=O)c1ccc(C(=O)OCc2ccc(OC(F)(F)F)cc2)cc1

Molecular Weight¹

396.36

• 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	0.9550		Relay (1.0) Calculated Property
ΔfG°	-831.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-1399.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.45	kJ/mol	Joback Calculated Property
ΔvapH°	100.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-5.99		Relay (1.0) Calculated Property
logPoct/wat	4.899		Crippen Calculated Property
McVol	271.200	ml/mol	McGowan Calculated Property
Pc	1541.49	kPa	Joback Calculated Property
Inp	[2571.00; 2571.00]
Inp	2571.00		NIST
Inp	2571.00		NIST
Tboil	659.61	K	Relay (1.0) Calculated Property
Tc	845.57	K	Relay (1.0) Calculated Property
Tfus	283.94	K	Relay (1.0) Calculated Property
Vc	1.000	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[830.20; 886.56]	J/mol×K	[889.90; 1103.99]
Cp,gas	830.20	J/mol×K	889.90	Joback Calculated Property
Cp,gas	842.46	J/mol×K	925.58	Joback Calculated Property
Cp,gas	853.53	J/mol×K	961.26	Joback Calculated Property
Cp,gas	863.44	J/mol×K	996.95	Joback Calculated Property
Cp,gas	872.22	J/mol×K	1032.63	Joback Calculated Property
Cp,gas	879.92	J/mol×K	1068.31	Joback Calculated Property
Cp,gas	886.56	J/mol×K	1103.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, butyl 4-trifluoromethoxybenzyl ester.

Sources

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

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