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

InChI

InChI=1S/C17H14BrFO4/c1-2-8-22-16(20)11-4-3-5-12(9-11)17(21)23-15-7-6-13(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3

InChI Key

CDIHJJIXEQBVML-UHFFFAOYSA-N

Formula

C17H14BrFO4

SMILES

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

Molecular Weight¹

381.19

• 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).
• 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
ΔfG°	-360.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-614.94	kJ/mol	Joback Calculated Property
ΔfusH°	40.64	kJ/mol	Joback Calculated Property
ΔvapH°	83.90	kJ/mol	Joback Calculated Property
log10WS	-6.13		Crippen Calculated Property
logPoct/wat	4.374		Crippen Calculated Property
McVol	237.020	ml/mol	McGowan Calculated Property
Pc	2231.30	kPa	Joback Calculated Property
Inp	[2561.00; 2561.00]
Inp	2561.00		NIST
Inp	2561.00		NIST
Tboil	874.67	K	Joback Calculated Property
Tc	1109.03	K	Joback Calculated Property
Tfus	576.46	K	Joback Calculated Property
Vc	0.899	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[649.74; 699.87]	J/mol×K	[874.67; 1109.03]
Cp,gas	649.74	J/mol×K	874.67	Joback Calculated Property
Cp,gas	660.85	J/mol×K	913.73	Joback Calculated Property
Cp,gas	670.81	J/mol×K	952.79	Joback Calculated Property
Cp,gas	679.67	J/mol×K	991.85	Joback Calculated Property
Cp,gas	687.45	J/mol×K	1030.91	Joback Calculated Property
Cp,gas	694.17	J/mol×K	1069.97	Joback Calculated Property
Cp,gas	699.87	J/mol×K	1109.03	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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