Chemical Properties of Terephthalic acid, isobutyl 2-fluoro-5-nitrobenzyl ester

InChI

InChI=1S/C19H18FNO6/c1-12(2)10-26-18(22)13-3-5-14(6-4-13)19(23)27-11-15-9-16(21(24)25)7-8-17(15)20/h3-9,12H,10-11H2,1-2H3

InChI Key

CPJTWJZKEZCMRD-UHFFFAOYSA-N

Formula

C19H18FNO6

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCc2cc([N+](=O)[O-])ccc2F)cc1

Molecular Weight¹

375.35

• 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	0.9588		Relay (1.0) Calculated Property
ΔfG°	-324.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-793.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.37	kJ/mol	Joback Calculated Property
ΔvapH°	113.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	-5.52		Relay (1.0) Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	265.120	ml/mol	McGowan Calculated Property
Pc	1798.51	kPa	Joback Calculated Property
Inp	[2944.00; 2944.00]
Inp	2944.00		NIST
Inp	2944.00		NIST
Tboil	669.91	K	Relay (1.0) Calculated Property
Tc	950.02	K	Relay (1.0) Calculated Property
Tfus	347.85	K	Relay (1.0) Calculated Property
Vc	0.953	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[823.68; 859.08]	J/mol×K	[1005.67; 1248.66]
Cp,gas	823.68	J/mol×K	1005.67	Joback Calculated Property
Cp,gas	833.01	J/mol×K	1046.17	Joback Calculated Property
Cp,gas	840.92	J/mol×K	1086.67	Joback Calculated Property
Cp,gas	847.44	J/mol×K	1127.16	Joback Calculated Property
Cp,gas	852.62	J/mol×K	1167.66	Joback Calculated Property
Cp,gas	856.49	J/mol×K	1208.16	Joback Calculated Property
Cp,gas	859.08	J/mol×K	1248.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 2-fluoro-5-nitrobenzyl ester.

Sources

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

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