Chemical Properties of Terephthalic acid, octyl 2,3,5-trifluorobenzyl ester

InChI

InChI=1S/C23H25F3O4/c1-2-3-4-5-6-7-12-29-22(27)16-8-10-17(11-9-16)23(28)30-15-18-13-19(24)14-20(25)21(18)26/h8-11,13-14H,2-7,12,15H2,1H3

InChI Key

HGCNIOCJYJDIEU-UHFFFAOYSA-N

Formula

C23H25F3O4

SMILES

CCCCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)cc(F)c2F)cc1

Molecular Weight¹

422.44

• 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	1.0721		Relay (1.0) Calculated Property
ΔfG°	-723.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-1178.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.67	kJ/mol	Joback Calculated Property
ΔvapH°	113.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-7.47		Relay (1.0) Calculated Property
logPoct/wat	5.978		Crippen Calculated Property
McVol	307.600	ml/mol	McGowan Calculated Property
Pc	1216.59	kPa	Joback Calculated Property
Inp	[2991.00; 2991.00]
Inp	2991.00		NIST
Inp	2991.00		NIST
Tboil	672.66	K	Relay (1.0) Calculated Property
Tc	894.96	K	Relay (1.0) Calculated Property
Tfus	313.47	K	Relay (1.0) Calculated Property
Vc	1.148	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[974.81; 1034.46]	J/mol×K	[949.31; 1164.42]
Cp,gas	974.81	J/mol×K	949.31	Joback Calculated Property
Cp,gas	987.92	J/mol×K	985.16	Joback Calculated Property
Cp,gas	999.72	J/mol×K	1021.01	Joback Calculated Property
Cp,gas	1010.24	J/mol×K	1056.87	Joback Calculated Property
Cp,gas	1019.52	J/mol×K	1092.72	Joback Calculated Property
Cp,gas	1027.58	J/mol×K	1128.57	Joback Calculated Property
Cp,gas	1034.46	J/mol×K	1164.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, octyl 2,3,5-trifluorobenzyl ester.

Sources

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

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