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

InChI

InChI=1S/C18H13F5O4/c1-3-26-17(24)9-4-6-10(7-5-9)18(25)27-8(2)11-12(19)14(21)16(23)15(22)13(11)20/h4-8H,3H2,1-2H3

InChI Key

BMUJBIPMMKCLFL-UHFFFAOYSA-N

Formula

C18H13F5O4

SMILES

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

Molecular Weight¹

388.29

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8368		Relay (1.0) Calculated Property
ΔfH°gas	-1407.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.74	kJ/mol	Joback Calculated Property
ΔvapH°	100.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.51	eV	Relay (1.0) Calculated Property
log10WS	-6.41		Relay (1.0) Calculated Property
logPoct/wat	4.477		Crippen Calculated Property
McVol	240.690	ml/mol	McGowan Calculated Property
Pc	1501.15	kPa	Joback Calculated Property
Inp	[2240.00; 2240.00]
Inp	2240.00		NIST
Inp	2240.00		NIST
Tboil	613.48	K	Relay (1.0) Calculated Property
Tc	821.29	K	Relay (1.0) Calculated Property
Tfus	338.72	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[691.92; 745.84]	J/mol×K	[807.03; 1005.79]
Cp,gas	691.92	J/mol×K	807.03	Joback Calculated Property
Cp,gas	703.45	J/mol×K	840.16	Joback Calculated Property
Cp,gas	713.96	J/mol×K	873.28	Joback Calculated Property
Cp,gas	723.45	J/mol×K	906.41	Joback Calculated Property
Cp,gas	731.92	J/mol×K	939.54	Joback Calculated Property
Cp,gas	739.38	J/mol×K	972.67	Joback Calculated Property
Cp,gas	745.84	J/mol×K	1005.79	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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