Chemical Properties of Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl hexyl ester

InChI

InChI=1S/C22H22F4O4/c1-2-3-4-5-13-29-20(27)15-9-11-16(12-10-15)21(28)30-14-17-18(22(24,25)26)7-6-8-19(17)23/h6-12H,2-5,13-14H2,1H3

InChI Key

SQSDPDIROVSCDN-UHFFFAOYSA-N

Formula

C22H22F4O4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1

Molecular Weight¹

426.40

• 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	0.9890		Relay (1.0) Calculated Property
ΔfG°	-913.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-1455.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.13	kJ/mol	Joback Calculated Property
ΔvapH°	106.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-6.85		Relay (1.0) Calculated Property
logPoct/wat	5.939		Crippen Calculated Property
McVol	295.280	ml/mol	McGowan Calculated Property
Pc	1292.07	kPa	Joback Calculated Property
Inp	[3004.00; 3004.00]
Inp	3004.00		NIST
Inp	3004.00		NIST
Tboil	673.95	K	Relay (1.0) Calculated Property
Tc	881.87	K	Relay (1.0) Calculated Property
Tfus	332.32	K	Relay (1.0) Calculated Property
Vc	1.085	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[924.81; 985.44]	J/mol×K	[917.49; 1129.18]
Cp,gas	924.81	J/mol×K	917.49	Joback Calculated Property
Cp,gas	937.60	J/mol×K	952.77	Joback Calculated Property
Cp,gas	949.25	J/mol×K	988.05	Joback Calculated Property
Cp,gas	959.81	J/mol×K	1023.33	Joback Calculated Property
Cp,gas	969.33	J/mol×K	1058.62	Joback Calculated Property
Cp,gas	977.86	J/mol×K	1093.90	Joback Calculated Property
Cp,gas	985.44	J/mol×K	1129.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl hexyl ester.

Sources

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

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