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

InChI

InChI=1S/C21H22BrFO4/c1-2-3-4-5-6-12-26-20(24)15-8-7-9-16(13-15)21(25)27-19-11-10-17(23)14-18(19)22/h7-11,13-14H,2-6,12H2,1H3

InChI Key

KDEINSDNIWUAEG-UHFFFAOYSA-N

Formula

C21H22BrFO4

SMILES

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

Molecular Weight¹

437.30

• 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	1.0118		Relay (1.0) Calculated Property
ΔfG°	-326.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-787.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.00	kJ/mol	Joback Calculated Property
ΔvapH°	106.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-7.13		Relay (1.0) Calculated Property
logPoct/wat	5.935		Crippen Calculated Property
McVol	293.380	ml/mol	McGowan Calculated Property
Pc	1598.72	kPa	Joback Calculated Property
Inp	[2992.00; 2992.00]
Inp	2992.00		NIST
Inp	2992.00		NIST
Tboil	677.20	K	Relay (1.0) Calculated Property
Tc	924.86	K	Relay (1.0) Calculated Property
Tfus	317.22	K	Relay (1.0) Calculated Property
Vc	1.065	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[877.29; 929.94]	J/mol×K	[966.19; 1195.30]
Cp,gas	877.29	J/mol×K	966.19	Joback Calculated Property
Cp,gas	889.03	J/mol×K	1004.38	Joback Calculated Property
Cp,gas	899.52	J/mol×K	1042.56	Joback Calculated Property
Cp,gas	908.82	J/mol×K	1080.75	Joback Calculated Property
Cp,gas	916.96	J/mol×K	1118.93	Joback Calculated Property
Cp,gas	923.98	J/mol×K	1157.12	Joback Calculated Property
Cp,gas	929.94	J/mol×K	1195.30	Joback Calculated Property

Similar Compounds

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

Sources

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

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