Chemical Properties of Terephthalic acid, heptyl 2,2,2-trifluoroethyl ester

InChI

InChI=1S/C17H21F3O4/c1-2-3-4-5-6-11-23-15(21)13-7-9-14(10-8-13)16(22)24-12-17(18,19)20/h7-10H,2-6,11-12H2,1H3

InChI Key

HQYWIIKVBZXPAZ-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)F)cc1

Molecular Weight¹

346.34

• 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	0.9157		Relay (1.0) Calculated Property
ΔfG°	-854.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1418.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.84	kJ/mol	Joback Calculated Property
ΔvapH°	88.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-5.71		Relay (1.0) Calculated Property
logPoct/wat	4.533		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Pc	1528.27	kPa	Joback Calculated Property
Inp	[2229.00; 2229.00]
Inp	2229.00		NIST
Inp	2229.00		NIST
Tboil	606.51	K	Relay (1.0) Calculated Property
Tc	777.38	K	Relay (1.0) Calculated Property
Tfus	309.00	K	Relay (1.0) Calculated Property
Vc	0.922	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[729.19; 800.66]	J/mol×K	[767.18; 957.59]
Cp,gas	729.19	J/mol×K	767.18	Joback Calculated Property
Cp,gas	743.32	J/mol×K	798.92	Joback Calculated Property
Cp,gas	756.53	J/mol×K	830.65	Joback Calculated Property
Cp,gas	768.84	J/mol×K	862.39	Joback Calculated Property
Cp,gas	780.28	J/mol×K	894.12	Joback Calculated Property
Cp,gas	790.87	J/mol×K	925.86	Joback Calculated Property
Cp,gas	800.66	J/mol×K	957.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, heptyl 2,2,2-trifluoroethyl ester.

Sources

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

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