Chemical Properties of Isophthalic acid, isobutyl 2-propylphenyl ester

InChI

InChI=1S/C21H24O4/c1-4-8-16-9-5-6-12-19(16)25-21(23)18-11-7-10-17(13-18)20(22)24-14-15(2)3/h5-7,9-13,15H,4,8,14H2,1-3H3

InChI Key

KEGXHUHPNAEKGY-UHFFFAOYSA-N

Formula

C21H24O4

SMILES

CCCc1ccccc1OC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

340.42

• 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°	42.66	kJ/mol	Joback Calculated Property
log10WS	-5.58		Relay (1.0) Calculated Property
logPoct/wat	4.671		Crippen Calculated Property
McVol	274.110	ml/mol	McGowan Calculated Property
Inp	[2509.00; 2509.00]
Inp	2509.00		NIST
Inp	2509.00		NIST
Tboil	664.04	K	Relay (1.0) Calculated Property
Tfus	312.05	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	[373.92; 876.36]	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			-6.27700e+00
Coefficient B			1.61836e+00
Coefficient C			-8.60920e-04
Coefficient D			1.25200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	373.92	J/mol×K	273.00	Calculated Property
Cp,gas	464.05	J/mol×K	353.78	Calculated Property
Cp,gas	544.69	J/mol×K	434.56	Calculated Property
Cp,gas	616.22	J/mol×K	515.33	Calculated Property
Cp,gas	679.04	J/mol×K	596.11	Calculated Property
Cp,gas	733.55	J/mol×K	676.89	Calculated Property
Cp,gas	780.14	J/mol×K	757.67	Calculated Property
Cp,gas	819.21	J/mol×K	838.44	Calculated Property
Cp,gas	851.15	J/mol×K	919.22	Calculated Property
Cp,gas	876.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006343; 0.0000564]	Pa×s	[473.97; 756.83]	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			-1.38388e+01
Coefficient B			3.06938e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			473.97
Temperature range, max.			756.83
η	0.0006343	Pa×s	473.97	Calculated Property
η	0.0004241	Pa×s	505.40	Calculated Property
η	0.0002972	Pa×s	536.83	Calculated Property
η	0.0002166	Pa×s	568.26	Calculated Property
η	0.0001632	Pa×s	599.68	Calculated Property
η	0.0001265	Pa×s	631.11	Calculated Property
η	0.0001004	Pa×s	662.54	Calculated Property
η	0.0000814	Pa×s	693.97	Calculated Property
η	0.0000672	Pa×s	725.40	Calculated Property
η	0.0000564	Pa×s	756.83	Calculated Property

Similar Compounds

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