Chemical Properties of Diethylmalonic acid, di(4-bromophenyl) ester

InChI

InChI=1S/C19H18Br2O4/c1-3-19(4-2,17(22)24-15-9-5-13(20)6-10-15)18(23)25-16-11-7-14(21)8-12-16/h5-12H,3-4H2,1-2H3

InChI Key

VESLXVWAXROJTR-UHFFFAOYSA-N

Formula

C19H18Br2O4

SMILES

CCC(CC)(C(=O)Oc1ccc(Br)cc1)C(=O)Oc1ccc(Br)cc1

Molecular Weight¹

470.15

• 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).
• IE : Ionization energy (eV).
• 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

Property	Value	Unit	Source
ΔfusH°	44.16	kJ/mol	Joback Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
logPoct/wat	5.529		Crippen Calculated Property
McVol	280.930	ml/mol	McGowan Calculated Property
Inp	[2868.00; 2868.00]
Inp	2868.00		NIST
Inp	2868.00		NIST
Tboil	683.94	K	Relay (1.0) Calculated Property

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, 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	[358.32; 792.25]	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			-1.08680e+01
Coefficient B			1.62464e+00
Coefficient C			-1.06352e-03
Coefficient D			2.42000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.32	J/mol×K	273.00	Calculated Property
Cp,gas	441.50	J/mol×K	353.78	Calculated Property
Cp,gas	514.15	J/mol×K	434.56	Calculated Property
Cp,gas	577.05	J/mol×K	515.33	Calculated Property
Cp,gas	630.94	J/mol×K	596.11	Calculated Property
Cp,gas	676.60	J/mol×K	676.89	Calculated Property
Cp,gas	714.80	J/mol×K	757.67	Calculated Property
Cp,gas	746.30	J/mol×K	838.44	Calculated Property
Cp,gas	771.86	J/mol×K	919.22	Calculated Property
Cp,gas	792.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002375; 0.0000378]	Pa×s	[588.45; 835.88]	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			-1.45539e+01
Coefficient B			3.65334e+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.			588.45
Temperature range, max.			835.88
η	0.0002375	Pa×s	588.45	Calculated Property
η	0.0001800	Pa×s	615.94	Calculated Property
η	0.0001397	Pa×s	643.44	Calculated Property
η	0.0001107	Pa×s	670.93	Calculated Property
η	0.0000893	Pa×s	698.42	Calculated Property
η	0.0000733	Pa×s	725.91	Calculated Property
η	0.0000610	Pa×s	753.41	Calculated Property
η	0.0000514	Pa×s	780.90	Calculated Property
η	0.0000439	Pa×s	808.39	Calculated Property
η	0.0000378	Pa×s	835.88	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(4-bromophenyl) 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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