Chemical Properties of Isophthalic acid, isobutyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C21H24O5/c1-14(2)13-24-20(22)16-8-7-9-17(12-16)21(23)26-19-11-6-5-10-18(19)25-15(3)4/h5-12,14-15H,13H2,1-4H3

InChI Key

XFSDQVDGYUQIHZ-UHFFFAOYSA-N

Formula

C21H24O5

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)c1

Molecular Weight¹

356.41

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.33	kJ/mol	Joback Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	4.506		Crippen Calculated Property
McVol	279.980	ml/mol	McGowan Calculated Property
Inp	[2636.00; 2636.00]
Inp	2636.00		NIST
Inp	2636.00		NIST
Tboil	659.38	K	Relay (1.0) Calculated Property
Tfus	332.01	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[856.26; 917.27]	J/mol×K	[881.38; 1105.05]
Cp,gas	856.26	J/mol×K	881.38	Joback Calculated Property
Cp,gas	870.25	J/mol×K	918.66	Joback Calculated Property
Cp,gas	882.68	J/mol×K	955.94	Joback Calculated Property
Cp,gas	893.58	J/mol×K	993.21	Joback Calculated Property
Cp,gas	902.96	J/mol×K	1030.49	Joback Calculated Property
Cp,gas	910.85	J/mol×K	1067.77	Joback Calculated Property
Cp,gas	917.27	J/mol×K	1105.05	Joback Calculated Property
η	[0.0000237; 0.0004995]	Pa×s	[481.20; 881.38]
η	0.0004995	Pa×s	481.20	Joback Calculated Property
η	0.0002207	Pa×s	547.90	Joback Calculated Property
η	0.0001164	Pa×s	614.59	Joback Calculated Property
η	0.0000696	Pa×s	681.29	Joback Calculated Property
η	0.0000456	Pa×s	747.99	Joback Calculated Property
η	0.0000320	Pa×s	814.68	Joback Calculated Property
η	0.0000237	Pa×s	881.38	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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