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

InChI

InChI=1S/C22H24BrFO4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-12-11-18(24)15-19(20)23/h8-12,14-15H,2-7,13H2,1H3

InChI Key

ALYMGWWHXHFHFO-UHFFFAOYSA-N

Formula

C22H24BrFO4

SMILES

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

Molecular Weight¹

451.33

• 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	1.0527		Relay (1.0) Calculated Property
ΔfG°	-318.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-808.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.59	kJ/mol	Joback Calculated Property
ΔvapH°	109.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.69	eV	Relay (1.0) Calculated Property
log10WS	-7.44		Relay (1.0) Calculated Property
logPoct/wat	6.325		Crippen Calculated Property
McVol	307.470	ml/mol	McGowan Calculated Property
Pc	1482.71	kPa	Joback Calculated Property
Inp	[3102.00; 3102.00]
Inp	3102.00		NIST
Inp	3102.00		NIST
Tboil	684.30	K	Relay (1.0) Calculated Property
Tc	931.47	K	Relay (1.0) Calculated Property
Tfus	318.18	K	Relay (1.0) Calculated Property
Vc	1.119	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[935.82; 988.71]	J/mol×K	[989.07; 1218.90]
Cp,gas	935.82	J/mol×K	989.07	Joback Calculated Property
Cp,gas	947.67	J/mol×K	1027.37	Joback Calculated Property
Cp,gas	958.24	J/mol×K	1065.68	Joback Calculated Property
Cp,gas	967.58	J/mol×K	1103.98	Joback Calculated Property
Cp,gas	975.75	J/mol×K	1142.29	Joback Calculated Property
Cp,gas	982.77	J/mol×K	1180.59	Joback Calculated Property
Cp,gas	988.71	J/mol×K	1218.90	Joback Calculated Property

Similar Compounds

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

Sources

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

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