Chemical Properties of Isophthalic acid, 2-ethylphenyl isobutyl ester

InChI

InChI=1S/C20H22O4/c1-4-15-8-5-6-11-18(15)24-20(22)17-10-7-9-16(12-17)19(21)23-13-14(2)3/h5-12,14H,4,13H2,1-3H3

InChI Key

POKKUATZZIRARQ-UHFFFAOYSA-N

Formula

C20H22O4

SMILES

CCc1ccccc1OC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

326.39

• 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°	40.07	kJ/mol	Joback Calculated Property
log10WS	-5.27		Relay (1.0) Calculated Property
logPoct/wat	4.281		Crippen Calculated Property
McVol	260.020	ml/mol	McGowan Calculated Property
Inp	[2445.00; 2445.00]
Inp	2445.00		NIST
Inp	2445.00		NIST
Tboil	653.65	K	Relay (1.0) Calculated Property
Tfus	312.38	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[352.71; 824.77]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.36800e+00
Coefficient B			1.52336e+00
Coefficient C			-8.06520e-04
Coefficient D			1.13300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	352.71	J/mol×K	273.00	Calculated Property
Cp,gas	437.64	J/mol×K	353.78	Calculated Property
Cp,gas	513.61	J/mol×K	434.56	Calculated Property
Cp,gas	580.99	J/mol×K	515.33	Calculated Property
Cp,gas	640.13	J/mol×K	596.11	Calculated Property
Cp,gas	691.39	J/mol×K	676.89	Calculated Property
Cp,gas	735.12	J/mol×K	757.67	Calculated Property
Cp,gas	771.69	J/mol×K	838.44	Calculated Property
Cp,gas	801.46	J/mol×K	919.22	Calculated Property
Cp,gas	824.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007089; 0.0000629]	Pa×s	[462.70; 742.24]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.36819e+01
Coefficient B			2.97522e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			462.70
Temperature range, max.			742.24
η	0.0007089	Pa×s	462.70	Calculated Property
η	0.0004731	Pa×s	493.76	Calculated Property
η	0.0003312	Pa×s	524.82	Calculated Property
η	0.0002413	Pa×s	555.88	Calculated Property
η	0.0001818	Pa×s	586.94	Calculated Property
η	0.0001409	Pa×s	618.00	Calculated Property
η	0.0001119	Pa×s	649.06	Calculated Property
η	0.0000908	Pa×s	680.12	Calculated Property
η	0.0000750	Pa×s	711.18	Calculated Property
η	0.0000629	Pa×s	742.24	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-ethylphenyl isobutyl 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

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