Chemical Properties of Terephthalic acid, isobutyl 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C15H17F3O4/c1-9(2)8-21-13(19)11-4-6-12(7-5-11)14(20)22-10(3)15(16,17)18/h4-7,9-10H,8H2,1-3H3

InChI Key

DXJZXHUILNIGMY-UHFFFAOYSA-N

Formula

C15H17F3O4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1

Molecular Weight¹

318.29

• 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°	-876.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-1225.11	kJ/mol	Joback Calculated Property
ΔfusH°	28.61	kJ/mol	Joback Calculated Property
ΔvapH°	65.71	kJ/mol	Joback Calculated Property
log10WS	-4.58		Crippen Calculated Property
logPoct/wat	3.607		Crippen Calculated Property
McVol	218.640	ml/mol	McGowan Calculated Property
Pc	1810.77	kPa	Joback Calculated Property
Inp	[1840.00; 1840.00]
Inp	1840.00		NIST
Inp	1840.00		NIST
Tboil	720.54	K	Joback Calculated Property
Tc	917.53	K	Joback Calculated Property
Tfus	416.26	K	Joback Calculated Property
Vc	0.847	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[620.64; 690.21]	J/mol×K	[720.54; 917.53]
Cp,gas	620.64	J/mol×K	720.54	Joback Calculated Property
Cp,gas	634.49	J/mol×K	753.37	Joback Calculated Property
Cp,gas	647.40	J/mol×K	786.20	Joback Calculated Property
Cp,gas	659.40	J/mol×K	819.04	Joback Calculated Property
Cp,gas	670.52	J/mol×K	851.87	Joback Calculated Property
Cp,gas	680.78	J/mol×K	884.70	Joback Calculated Property
Cp,gas	690.21	J/mol×K	917.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 1,1,1-trifluoroprop-2-yl ester.

Sources

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

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