Chemical Properties of Terephthalic acid, 2-bromo-5-fluorobenzyl octyl ester

InChI

InChI=1S/C23H26BrFO4/c1-2-3-4-5-6-7-14-28-22(26)17-8-10-18(11-9-17)23(27)29-16-19-15-20(25)12-13-21(19)24/h8-13,15H,2-7,14,16H2,1H3

InChI Key

KHRKTXXDYAXNLY-UHFFFAOYSA-N

Formula

C23H26BrFO4

SMILES

CCCCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)ccc2Br)cc1

Molecular Weight¹

465.35

• 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).
• 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
ΔfG°	-309.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-738.78	kJ/mol	Joback Calculated Property
ΔfusH°	56.18	kJ/mol	Joback Calculated Property
ΔvapH°	97.26	kJ/mol	Joback Calculated Property
log10WS	-8.49		Crippen Calculated Property
logPoct/wat	6.463		Crippen Calculated Property
McVol	321.560	ml/mol	McGowan Calculated Property
Pc	1378.88	kPa	Joback Calculated Property
Inp	[2740.00; 2740.00]
Inp	2740.00		NIST
Inp	2740.00		NIST
Tboil	1011.95	K	Joback Calculated Property
Tc	1243.40	K	Joback Calculated Property
Tfus	644.08	K	Joback Calculated Property
Vc	1.236	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[994.91; 1047.95]	J/mol×K	[1011.95; 1243.40]
Cp,gas	994.91	J/mol×K	1011.95	Joback Calculated Property
Cp,gas	1006.86	J/mol×K	1050.52	Joback Calculated Property
Cp,gas	1017.50	J/mol×K	1089.10	Joback Calculated Property
Cp,gas	1026.88	J/mol×K	1127.67	Joback Calculated Property
Cp,gas	1035.04	J/mol×K	1166.25	Joback Calculated Property
Cp,gas	1042.05	J/mol×K	1204.82	Joback Calculated Property
Cp,gas	1047.95	J/mol×K	1243.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-bromo-5-fluorobenzyl octyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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