Chemical Properties of Isophthalic acid, 2,6-dimethoxyphenyl isobutyl ester

InChI

InChI=1S/C20H22O6/c1-13(2)12-25-19(21)14-7-5-8-15(11-14)20(22)26-18-16(23-3)9-6-10-17(18)24-4/h5-11,13H,12H2,1-4H3

InChI Key

REHYAMUUOSHTRP-UHFFFAOYSA-N

Formula

C20H22O6

SMILES

COc1cccc(OC)c1OC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

358.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-840.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.06	kJ/mol	Joback Calculated Property
ΔvapH°	100.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
log10WS	-4.52		Relay (1.0) Calculated Property
logPoct/wat	3.736		Crippen Calculated Property
McVol	271.760	ml/mol	McGowan Calculated Property
Pc	1553.67	kPa	Joback Calculated Property
Inp	[2791.00; 2791.00]
Inp	2791.00		NIST
Inp	2791.00		NIST
Tboil	674.10	K	Relay (1.0) Calculated Property
Tc	916.03	K	Relay (1.0) Calculated Property
Tfus	364.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[824.10; 877.82]	J/mol×K	[886.34; 1108.82]
Cp,gas	824.10	J/mol×K	886.34	Joback Calculated Property
Cp,gas	837.04	J/mol×K	923.42	Joback Calculated Property
Cp,gas	848.39	J/mol×K	960.50	Joback Calculated Property
Cp,gas	858.15	J/mol×K	997.58	Joback Calculated Property
Cp,gas	866.31	J/mol×K	1034.66	Joback Calculated Property
Cp,gas	872.87	J/mol×K	1071.74	Joback Calculated Property
Cp,gas	877.82	J/mol×K	1108.82	Joback Calculated Property
η	[0.0000227; 0.0002830]	Pa×s	[519.68; 886.34]
η	0.0002830	Pa×s	519.68	Joback Calculated Property
η	0.0001490	Pa×s	580.79	Joback Calculated Property
η	0.0000887	Pa×s	641.90	Joback Calculated Property
η	0.0000577	Pa×s	703.01	Joback Calculated Property
η	0.0000403	Pa×s	764.12	Joback Calculated Property
η	0.0000296	Pa×s	825.23	Joback Calculated Property
η	0.0000227	Pa×s	886.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2,6-dimethoxyphenyl isobutyl ester.

Sources

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

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