Chemical Properties of Terephthalic acid, hexyl 3-fluorobenzyl ester

InChI

InChI=1S/C21H23FO4/c1-2-3-4-5-13-25-20(23)17-9-11-18(12-10-17)21(24)26-15-16-7-6-8-19(22)14-16/h6-12,14H,2-5,13,15H2,1H3

InChI Key

BTYADNFCDFCFQA-UHFFFAOYSA-N

Formula

C21H23FO4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(F)c2)cc1

Molecular Weight¹

358.40

• 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	0.9502		Relay (1.0) Calculated Property
ΔfG°	-331.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-815.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.10	kJ/mol	Joback Calculated Property
ΔvapH°	109.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-6.00		Relay (1.0) Calculated Property
logPoct/wat	4.920		Crippen Calculated Property
McVol	275.880	ml/mol	McGowan Calculated Property
Pc	1531.86	kPa	Joback Calculated Property
Inp	[2823.00; 2823.00]
Inp	2823.00		NIST
Inp	2823.00		NIST
Tboil	662.01	K	Relay (1.0) Calculated Property
Tc	895.26	K	Relay (1.0) Calculated Property
Tfus	287.82	K	Relay (1.0) Calculated Property
Vc	1.023	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[845.44; 909.65]	J/mol×K	[895.05; 1112.73]
Cp,gas	845.44	J/mol×K	895.05	Joback Calculated Property
Cp,gas	859.16	J/mol×K	931.33	Joback Calculated Property
Cp,gas	871.62	J/mol×K	967.61	Joback Calculated Property
Cp,gas	882.86	J/mol×K	1003.89	Joback Calculated Property
Cp,gas	892.93	J/mol×K	1040.17	Joback Calculated Property
Cp,gas	901.84	J/mol×K	1076.45	Joback Calculated Property
Cp,gas	909.65	J/mol×K	1112.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, hexyl 3-fluorobenzyl 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.