Chemical Properties of Isophthalic acid, 2-bromo-4-fluorophenyl pentyl ester

InChI

InChI=1S/C19H18BrFO4/c1-2-3-4-10-24-18(22)13-6-5-7-14(11-13)19(23)25-17-9-8-15(21)12-16(17)20/h5-9,11-12H,2-4,10H2,1H3

InChI Key

VRGOEGONJGYWCG-UHFFFAOYSA-N

Formula

C19H18BrFO4

SMILES

CCCCCOC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1

Molecular Weight¹

409.25

• 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	0.9267		Relay (1.0) Calculated Property
ΔfG°	-343.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-747.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.82	kJ/mol	Joback Calculated Property
ΔvapH°	99.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-6.47		Relay (1.0) Calculated Property
logPoct/wat	5.154		Crippen Calculated Property
McVol	265.200	ml/mol	McGowan Calculated Property
Pc	1875.65	kPa	Joback Calculated Property
Inp	[2769.00; 2769.00]
Inp	2769.00		NIST
Inp	2769.00		NIST
Tboil	661.62	K	Relay (1.0) Calculated Property
Tc	910.85	K	Relay (1.0) Calculated Property
Tfus	316.57	K	Relay (1.0) Calculated Property
Vc	0.956	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[762.09; 813.85]	J/mol×K	[920.43; 1150.63]
Cp,gas	762.09	J/mol×K	920.43	Joback Calculated Property
Cp,gas	773.56	J/mol×K	958.80	Joback Calculated Property
Cp,gas	783.85	J/mol×K	997.16	Joback Calculated Property
Cp,gas	792.99	J/mol×K	1035.53	Joback Calculated Property
Cp,gas	801.01	J/mol×K	1073.90	Joback Calculated Property
Cp,gas	807.96	J/mol×K	1112.27	Joback Calculated Property
Cp,gas	813.85	J/mol×K	1150.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-bromo-4-fluorophenyl pentyl ester.

Sources

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

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