Chemical Properties of Terephthalic acid, isobutyl 1-(pentafluorophenyl)ethyl ester

InChI

InChI=1S/C20H17F5O4/c1-9(2)8-28-19(26)11-4-6-12(7-5-11)20(27)29-10(3)13-14(21)16(23)18(25)17(24)15(13)22/h4-7,9-10H,8H2,1-3H3

InChI Key

NTAVHZFZIWRNBX-UHFFFAOYSA-N

Formula

C20H17F5O4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1

Molecular Weight¹

416.34

• 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).
• 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
ΔfG°	-1162.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-1532.60	kJ/mol	Joback Calculated Property
ΔfusH°	47.23	kJ/mol	Joback Calculated Property
ΔvapH°	82.09	kJ/mol	Joback Calculated Property
log10WS	-7.12		Crippen Calculated Property
logPoct/wat	5.113		Crippen Calculated Property
McVol	268.870	ml/mol	McGowan Calculated Property
Pc	1389.18	kPa	Joback Calculated Property
Inp	[2348.00; 2348.00]
Inp	2348.00		NIST
Inp	2348.00		NIST
Tboil	888.29	K	Joback Calculated Property
Tc	1095.30	K	Joback Calculated Property
Tfus	560.39	K	Joback Calculated Property
Vc	1.065	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[813.05; 867.27]	J/mol×K	[888.29; 1095.30]
Cp,gas	813.05	J/mol×K	888.29	Joback Calculated Property
Cp,gas	824.90	J/mol×K	922.79	Joback Calculated Property
Cp,gas	835.62	J/mol×K	957.29	Joback Calculated Property
Cp,gas	845.21	J/mol×K	991.80	Joback Calculated Property
Cp,gas	853.67	J/mol×K	1026.30	Joback Calculated Property
Cp,gas	861.03	J/mol×K	1060.80	Joback Calculated Property
Cp,gas	867.27	J/mol×K	1095.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 1-(pentafluorophenyl)ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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