Chemical Properties of Isophthalic acid, isohexyl 4-methoxyphenyl ester

InChI

InChI=1S/C21H24O5/c1-15(2)6-5-13-25-20(22)16-7-4-8-17(14-16)21(23)26-19-11-9-18(24-3)10-12-19/h4,7-12,14-15H,5-6,13H2,1-3H3

InChI Key

PYVSIZLMLBGAHJ-UHFFFAOYSA-N

Formula

C21H24O5

SMILES

COc1ccc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)cc1

Molecular Weight¹

356.41

• 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	0.9769		Relay (1.0) Calculated Property
ΔfusH°	43.85	kJ/mol	Joback Calculated Property
log10WS	-5.55		Relay (1.0) Calculated Property
logPoct/wat	4.507		Crippen Calculated Property
McVol	279.980	ml/mol	McGowan Calculated Property
Pc	1478.15	kPa	Joback Calculated Property
Inp	[2931.00; 2931.00]
Inp	2931.00		NIST
Inp	2931.00		NIST
Tboil	681.00	K	Relay (1.0) Calculated Property
Tc	921.68	K	Relay (1.0) Calculated Property
Tfus	327.62	K	Relay (1.0) Calculated Property
Vc	1.020	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	[855.73; 916.66]	J/mol×K	[881.82; 1102.87]
Cp,gas	855.73	J/mol×K	881.82	Joback Calculated Property
Cp,gas	869.58	J/mol×K	918.66	Joback Calculated Property
Cp,gas	881.93	J/mol×K	955.50	Joback Calculated Property
Cp,gas	892.79	J/mol×K	992.35	Joback Calculated Property
Cp,gas	902.19	J/mol×K	1029.19	Joback Calculated Property
Cp,gas	910.13	J/mol×K	1066.03	Joback Calculated Property
Cp,gas	916.66	J/mol×K	1102.87	Joback Calculated Property
η	[0.0000259; 0.0004320]	Pa×s	[496.20; 881.82]
η	0.0004320	Pa×s	496.20	Joback Calculated Property
η	0.0002066	Pa×s	560.47	Joback Calculated Property
η	0.0001150	Pa×s	624.74	Joback Calculated Property
η	0.0000714	Pa×s	689.01	Joback Calculated Property
η	0.0000481	Pa×s	753.28	Joback Calculated Property
η	0.0000345	Pa×s	817.55	Joback Calculated Property
η	0.0000259	Pa×s	881.82	Joback Calculated Property

Similar Compounds

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

Sources

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

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