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

InChI

InChI=1S/C17H23BrO5/c1-5-10-22-15(19)17(6-2,7-3)16(20)23-13-9-8-12(18)11-14(13)21-4/h8-9,11H,5-7,10H2,1-4H3

InChI Key

ZAIATAUBFHHZTP-UHFFFAOYSA-N

Formula

C17H23BrO5

SMILES

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

Molecular Weight¹

387.27

• 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	[374.57; 817.02]	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			4.21640e+01
Coefficient B			1.41218e+00
Coefficient C			-7.41120e-04
Coefficient D			1.03800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	374.57	J/mol×K	273.00	Calculated Property
Cp,gas	453.60	J/mol×K	353.78	Calculated Property
Cp,gas	524.40	J/mol×K	434.56	Calculated Property
Cp,gas	587.30	J/mol×K	515.33	Calculated Property
Cp,gas	642.61	J/mol×K	596.11	Calculated Property
Cp,gas	690.68	J/mol×K	676.89	Calculated Property
Cp,gas	731.83	J/mol×K	757.67	Calculated Property
Cp,gas	766.38	J/mol×K	838.44	Calculated Property
Cp,gas	794.67	J/mol×K	919.22	Calculated Property
Cp,gas	817.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004012; 0.0000528]	Pa×s	[501.92; 728.80]	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			-1.43339e+01
Coefficient B			3.26891e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			501.92
Temperature range, max.			728.80
η	0.0004012	Pa×s	501.92	Calculated Property
η	0.0002938	Pa×s	527.13	Calculated Property
η	0.0002214	Pa×s	552.34	Calculated Property
η	0.0001710	Pa×s	577.55	Calculated Property
η	0.0001349	Pa×s	602.76	Calculated Property
η	0.0001085	Pa×s	627.97	Calculated Property
η	0.0000888	Pa×s	653.18	Calculated Property
η	0.0000737	Pa×s	678.38	Calculated Property
η	0.0000620	Pa×s	703.59	Calculated Property
η	0.0000528	Pa×s	728.80	Calculated Property

Similar Compounds

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