Chemical Properties of Diethylmalonic acid, 4-bromophenyl ethyl ester

InChI

InChI=1S/C15H19BrO4/c1-4-15(5-2,13(17)19-6-3)14(18)20-12-9-7-11(16)8-10-12/h7-10H,4-6H2,1-3H3

InChI Key

RTMGFWQMWDZZCG-UHFFFAOYSA-N

Formula

C15H19BrO4

SMILES

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

Molecular Weight¹

343.21

• 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°	34.87	kJ/mol	Joback Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
logPoct/wat	3.724		Crippen Calculated Property
McVol	230.830	ml/mol	McGowan Calculated Property
Inp	[2018.00; 2018.00]
Inp	2018.00		NIST
Inp	2018.00		NIST
Tboil	612.74	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	[314.18; 698.38]	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			4.18300e+00
Coefficient B			1.34486e+00
Coefficient C			-8.10360e-04
Coefficient D			1.59700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	314.18	J/mol×K	273.00	Calculated Property
Cp,gas	385.61	J/mol×K	353.78	Calculated Property
Cp,gas	448.68	J/mol×K	434.56	Calculated Property
Cp,gas	503.88	J/mol×K	515.33	Calculated Property
Cp,gas	551.74	J/mol×K	596.11	Calculated Property
Cp,gas	592.74	J/mol×K	676.89	Calculated Property
Cp,gas	627.41	J/mol×K	757.67	Calculated Property
Cp,gas	656.23	J/mol×K	838.44	Calculated Property
Cp,gas	679.72	J/mol×K	919.22	Calculated Property
Cp,gas	698.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009160; 0.0000872]	Pa×s	[444.63; 681.40]	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			-1.37646e+01
Coefficient B			3.00976e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			444.63
Temperature range, max.			681.40
η	0.0009160	Pa×s	444.63	Calculated Property
η	0.0006276	Pa×s	470.94	Calculated Property
η	0.0004475	Pa×s	497.24	Calculated Property
η	0.0003302	Pa×s	523.55	Calculated Property
η	0.0002508	Pa×s	549.86	Calculated Property
η	0.0001953	Pa×s	576.17	Calculated Property
η	0.0001555	Pa×s	602.47	Calculated Property
η	0.0001262	Pa×s	628.78	Calculated Property
η	0.0001041	Pa×s	655.09	Calculated Property
η	0.0000872	Pa×s	681.40	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromophenyl ethyl 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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