Chemical Properties of Terephthalic acid, propyl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C17H13F3O4/c1-2-9-23-16(21)10-3-5-11(6-4-10)17(22)24-13-8-7-12(18)14(19)15(13)20/h3-8H,2,9H2,1H3

InChI Key

BZPNCJSQXMRHSC-UHFFFAOYSA-N

Formula

C17H13F3O4

SMILES

CCCOC(=O)c1ccc(C(=O)Oc2ccc(F)c(F)c2F)cc1

Molecular Weight¹

338.28

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.8439		Relay (1.0) Calculated Property
ΔfH°gas	-1064.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.29	kJ/mol	Joback Calculated Property
ΔvapH°	94.69	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-5.69		Relay (1.0) Calculated Property
logPoct/wat	3.890		Crippen Calculated Property
McVol	223.060	ml/mol	McGowan Calculated Property
Pc	1775.84	kPa	Joback Calculated Property
Inp	[2407.00; 2407.00]
Inp	2407.00		NIST
Inp	2407.00		NIST
Tboil	622.83	K	Relay (1.0) Calculated Property
Tc	842.95	K	Relay (1.0) Calculated Property
Tfus	317.59	K	Relay (1.0) Calculated Property
Vc	0.825	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[624.15; 681.59]	J/mol×K	[776.09; 983.37]
Cp,gas	624.15	J/mol×K	776.09	Joback Calculated Property
Cp,gas	636.35	J/mol×K	810.64	Joback Calculated Property
Cp,gas	647.48	J/mol×K	845.18	Joback Calculated Property
Cp,gas	657.56	J/mol×K	879.73	Joback Calculated Property
Cp,gas	666.59	J/mol×K	914.27	Joback Calculated Property
Cp,gas	674.60	J/mol×K	948.82	Joback Calculated Property
Cp,gas	681.59	J/mol×K	983.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, propyl 2,3,4-trifluorophenyl ester.

Sources

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

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