Chemical Properties of Isophthalic acid, 4-bromophenyl isohexyl ester

InChI

InChI=1S/C20H21BrO4/c1-14(2)5-4-12-24-19(22)15-6-3-7-16(13-15)20(23)25-18-10-8-17(21)9-11-18/h3,6-11,13-14H,4-5,12H2,1-2H3

InChI Key

LKZZXQMLYABCDB-UHFFFAOYSA-N

Formula

C20H21BrO4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)c1

Molecular Weight¹

405.28

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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
ω	0.9165		Relay (1.0) Calculated Property
ΔfusH°	45.36	kJ/mol	Joback Calculated Property
log10WS	-6.41		Relay (1.0) Calculated Property
logPoct/wat	5.261		Crippen Calculated Property
McVol	277.520	ml/mol	McGowan Calculated Property
Pc	1708.95	kPa	Joback Calculated Property
Inp	[2977.00; 2977.00]
Inp	2977.00		NIST
Inp	2977.00		NIST
Tboil	684.02	K	Relay (1.0) Calculated Property
Tc	930.54	K	Relay (1.0) Calculated Property
Tfus	329.35	K	Relay (1.0) Calculated Property
Vc	0.985	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[805.45; 859.86]	J/mol×K	[902.68; 1135.97]
Cp,gas	805.45	J/mol×K	902.68	Joback Calculated Property
Cp,gas	817.84	J/mol×K	941.56	Joback Calculated Property
Cp,gas	828.83	J/mol×K	980.44	Joback Calculated Property
Cp,gas	838.47	J/mol×K	1019.32	Joback Calculated Property
Cp,gas	846.83	J/mol×K	1058.21	Joback Calculated Property
Cp,gas	853.94	J/mol×K	1097.09	Joback Calculated Property
Cp,gas	859.86	J/mol×K	1135.97	Joback Calculated Property
η	[0.0000313; 0.0004333]	Pa×s	[522.50; 902.68]
η	0.0004333	Pa×s	522.50	Joback Calculated Property
η	0.0002206	Pa×s	585.86	Joback Calculated Property
η	0.0001282	Pa×s	649.23	Joback Calculated Property
η	0.0000820	Pa×s	712.59	Joback Calculated Property
η	0.0000565	Pa×s	775.95	Joback Calculated Property
η	0.0000411	Pa×s	839.32	Joback Calculated Property
η	0.0000313	Pa×s	902.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 4-bromophenyl isohexyl ester.

Sources

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

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