Chemical Properties of Fumaric acid, 2-isopropoxyphenyl 3-methylbut-2-yl ester

InChI

InChI=1S/C18H24O5/c1-12(2)14(5)22-17(19)10-11-18(20)23-16-9-7-6-8-15(16)21-13(3)4/h6-14H,1-5H3

InChI Key

YXRVIAKLEYRIQT-ZHACJKMWSA-N

Formula

C18H24O5

SMILES

CC(C)Oc1ccccc1OC(=O)/C=C/C(=O)OC(C)C(C)C

Molecular Weight¹

320.38

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.59	kJ/mol	Joback Calculated Property
log10WS	-4.34		Relay (1.0) Calculated Property
logPoct/wat	3.523		Crippen Calculated Property
McVol	257.170	ml/mol	McGowan Calculated Property
Inp	[2108.00; 2108.00]
Inp	2108.00		NIST
Inp	2108.00		NIST
Tfus	340.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[365.76; 832.15]	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			2.40100e+01
Coefficient B			1.44040e+00
Coefficient C			-7.12760e-04
Coefficient D			8.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	365.76	J/mol×K	273.00	Calculated Property
Cp,gas	447.95	J/mol×K	353.78	Calculated Property
Cp,gas	521.95	J/mol×K	434.56	Calculated Property
Cp,gas	588.03	J/mol×K	515.33	Calculated Property
Cp,gas	646.42	J/mol×K	596.11	Calculated Property
Cp,gas	697.40	J/mol×K	676.89	Calculated Property
Cp,gas	741.20	J/mol×K	757.67	Calculated Property
Cp,gas	778.09	J/mol×K	838.44	Calculated Property
Cp,gas	808.32	J/mol×K	919.22	Calculated Property
Cp,gas	832.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013841; 0.0000469]	Pa×s	[388.37; 695.07]	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			-1.42525e+01
Coefficient B			2.97871e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			388.37
Temperature range, max.			695.07
η	0.0013841	Pa×s	388.37	Calculated Property
η	0.0007455	Pa×s	422.45	Calculated Property
η	0.0004404	Pa×s	456.53	Calculated Property
η	0.0002799	Pa×s	490.60	Calculated Property
η	0.0001887	Pa×s	524.68	Calculated Property
η	0.0001335	Pa×s	558.76	Calculated Property
η	0.0000983	Pa×s	592.84	Calculated Property
η	0.0000748	Pa×s	626.91	Calculated Property
η	0.0000585	Pa×s	660.99	Calculated Property
η	0.0000469	Pa×s	695.07	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-isopropoxyphenyl 3-methylbut-2-yl 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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