Chemical Properties of Terephthalic acid, 2-fluorophenethyl pentyl ester

InChI

InChI=1S/C21H23FO4/c1-2-3-6-14-25-20(23)17-9-11-18(12-10-17)21(24)26-15-13-16-7-4-5-8-19(16)22/h4-5,7-12H,2-3,6,13-15H2,1H3

InChI Key

SPOPTQRHJURTOV-UHFFFAOYSA-N

Formula

C21H23FO4

SMILES

CCCCCOC(=O)c1ccc(C(=O)OCCc2ccccc2F)cc1

Molecular Weight¹

358.40

• 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	0.9453		Relay (1.0) Calculated Property
ΔfH°gas	-824.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.27	kJ/mol	Joback Calculated Property
ΔvapH°	112.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-5.84		Relay (1.0) Calculated Property
logPoct/wat	4.572		Crippen Calculated Property
McVol	275.880	ml/mol	McGowan Calculated Property
Pc	1438.07	kPa	Joback Calculated Property
Inp	[2805.00; 2805.00]
Inp	2805.00		NIST
Inp	2805.00		NIST
Tboil	670.04	K	Relay (1.0) Calculated Property
Tc	895.67	K	Relay (1.0) Calculated Property
Tfus	304.36	K	Relay (1.0) Calculated Property
Vc	1.023	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	[834.97; 899.94]	J/mol×K	[859.11; 1072.27]
Cp,gas	834.97	J/mol×K	859.11	Joback Calculated Property
Cp,gas	848.98	J/mol×K	894.64	Joback Calculated Property
Cp,gas	861.66	J/mol×K	930.16	Joback Calculated Property
Cp,gas	873.07	J/mol×K	965.69	Joback Calculated Property
Cp,gas	883.22	J/mol×K	1001.22	Joback Calculated Property
Cp,gas	892.17	J/mol×K	1036.74	Joback Calculated Property
Cp,gas	899.94	J/mol×K	1072.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-fluorophenethyl pentyl ester.

Sources

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

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