Chemical Properties of Diethylmalonic acid, 4-bromo-2-methoxyphenyl butyl ester

InChI

InChI=1S/C18H25BrO5/c1-5-8-11-23-16(20)18(6-2,7-3)17(21)24-14-10-9-13(19)12-15(14)22-4/h9-10,12H,5-8,11H2,1-4H3

InChI Key

ZRGUYGABDZCZNP-UHFFFAOYSA-N

Formula

C18H25BrO5

SMILES

CCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1OC

Molecular Weight¹

401.29

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[395.78; 868.62]	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			4.12550e+01
Coefficient B			1.50718e+00
Coefficient C			-7.95520e-04
Coefficient D			1.15700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	395.78	J/mol×K	273.00	Calculated Property
Cp,gas	480.02	J/mol×K	353.78	Calculated Property
Cp,gas	555.48	J/mol×K	434.56	Calculated Property
Cp,gas	622.52	J/mol×K	515.33	Calculated Property
Cp,gas	681.52	J/mol×K	596.11	Calculated Property
Cp,gas	732.84	J/mol×K	676.89	Calculated Property
Cp,gas	776.84	J/mol×K	757.67	Calculated Property
Cp,gas	813.90	J/mol×K	838.44	Calculated Property
Cp,gas	844.36	J/mol×K	919.22	Calculated Property
Cp,gas	868.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003548; 0.0000465]	Pa×s	[513.19; 743.99]	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			-1.44973e+01
Coefficient B			3.36307e+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.			513.19
Temperature range, max.			743.99
η	0.0003548	Pa×s	513.19	Calculated Property
η	0.0002597	Pa×s	538.83	Calculated Property
η	0.0001956	Pa×s	564.48	Calculated Property
η	0.0001510	Pa×s	590.12	Calculated Property
η	0.0001191	Pa×s	615.77	Calculated Property
η	0.0000957	Pa×s	641.41	Calculated Property
η	0.0000782	Pa×s	667.06	Calculated Property
η	0.0000649	Pa×s	692.70	Calculated Property
η	0.0000546	Pa×s	718.35	Calculated Property
η	0.0000465	Pa×s	743.99	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromo-2-methoxyphenyl butyl 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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