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

InChI

InChI=1S/C20H20BrFO4/c1-2-3-4-5-11-25-19(23)14-7-6-8-15(12-14)20(24)26-18-10-9-16(22)13-17(18)21/h6-10,12-13H,2-5,11H2,1H3

InChI Key

BHLOHLJZQKAFNK-UHFFFAOYSA-N

Formula

C20H20BrFO4

SMILES

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

Molecular Weight¹

423.27

• 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	0.9694		Relay (1.0) Calculated Property
ΔfG°	-334.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-767.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.41	kJ/mol	Joback Calculated Property
ΔvapH°	103.12	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-6.81		Relay (1.0) Calculated Property
logPoct/wat	5.545		Crippen Calculated Property
McVol	279.290	ml/mol	McGowan Calculated Property
Pc	1728.90	kPa	Joback Calculated Property
Inp	[2873.00; 2873.00]
Inp	2873.00		NIST
Inp	2873.00		NIST
Tboil	669.52	K	Relay (1.0) Calculated Property
Tc	918.07	K	Relay (1.0) Calculated Property
Tfus	315.49	K	Relay (1.0) Calculated Property
Vc	1.010	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[819.36; 871.64]	J/mol×K	[943.31; 1172.56]
Cp,gas	819.36	J/mol×K	943.31	Joback Calculated Property
Cp,gas	830.97	J/mol×K	981.52	Joback Calculated Property
Cp,gas	841.38	J/mol×K	1019.73	Joback Calculated Property
Cp,gas	850.61	J/mol×K	1057.94	Joback Calculated Property
Cp,gas	858.70	J/mol×K	1096.15	Joback Calculated Property
Cp,gas	865.70	J/mol×K	1134.35	Joback Calculated Property
Cp,gas	871.64	J/mol×K	1172.56	Joback Calculated Property

Similar Compounds

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

Sources

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

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