Chemical Properties of Isophthalic acid, isohexyl 2-methylphenyl ester

InChI

InChI=1S/C21H24O4/c1-15(2)8-7-13-24-20(22)17-10-6-11-18(14-17)21(23)25-19-12-5-4-9-16(19)3/h4-6,9-12,14-15H,7-8,13H2,1-3H3

InChI Key

MLEWLVVMRWKDOA-UHFFFAOYSA-N

Formula

C21H24O4

SMILES

Cc1ccccc1OC(=O)c1cccc(C(=O)OCCCC(C)C)c1

Molecular Weight¹

340.42

• 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).
• 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	0.9105		Relay (1.0) Calculated Property
ΔfusH°	42.66	kJ/mol	Joback Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	4.807		Crippen Calculated Property
McVol	274.110	ml/mol	McGowan Calculated Property
Pc	1497.67	kPa	Joback Calculated Property
Inp	[2694.00; 2694.00]
Inp	2694.00		NIST
Inp	2694.00		NIST
Tboil	661.71	K	Relay (1.0) Calculated Property
Tc	909.58	K	Relay (1.0) Calculated Property
Tfus	311.49	K	Relay (1.0) Calculated Property
Vc	1.000	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 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	[828.16; 895.32]	J/mol×K	[859.40; 1081.18]
Cp,gas	828.16	J/mol×K	859.40	Joback Calculated Property
Cp,gas	842.81	J/mol×K	896.36	Joback Calculated Property
Cp,gas	856.03	J/mol×K	933.33	Joback Calculated Property
Cp,gas	867.85	J/mol×K	970.29	Joback Calculated Property
Cp,gas	878.31	J/mol×K	1007.25	Joback Calculated Property
Cp,gas	887.46	J/mol×K	1044.22	Joback Calculated Property
Cp,gas	895.32	J/mol×K	1081.18	Joback Calculated Property
η	[0.0000348; 0.0006343]	Pa×s	[473.97; 859.40]
η	0.0006343	Pa×s	473.97	Joback Calculated Property
η	0.0002928	Pa×s	538.21	Joback Calculated Property
η	0.0001594	Pa×s	602.45	Joback Calculated Property
η	0.0000976	Pa×s	666.68	Joback Calculated Property
η	0.0000651	Pa×s	730.92	Joback Calculated Property
η	0.0000464	Pa×s	795.16	Joback Calculated Property
η	0.0000348	Pa×s	859.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 2-methylphenyl ester.

Sources

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

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