Chemical Properties of Diethylmalonic acid, monochloride, 4-bromophenyl ester

InChI

InChI=1S/C13H14BrClO3/c1-3-13(4-2,11(15)16)12(17)18-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3

InChI Key

DDUBNKAPHZKMOV-UHFFFAOYSA-N

Formula

C13H14BrClO3

SMILES

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

Molecular Weight¹

333.61

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.11	kJ/mol	Joback Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
logPoct/wat	3.926		Crippen Calculated Property
McVol	209.020	ml/mol	McGowan Calculated Property
Inp	[1935.00; 1935.00]
Inp	1935.00		NIST
Inp	1935.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[269.75; 584.38]	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			8.42000e-01
Coefficient B			1.18844e+00
Coefficient C			-7.97860e-04
Coefficient D			1.92960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	269.75	J/mol×K	273.00	Calculated Property
Cp,gas	329.97	J/mol×K	353.78	Calculated Property
Cp,gas	382.45	J/mol×K	434.56	Calculated Property
Cp,gas	427.81	J/mol×K	515.33	Calculated Property
Cp,gas	466.64	J/mol×K	596.11	Calculated Property
Cp,gas	499.57	J/mol×K	676.89	Calculated Property
Cp,gas	527.19	J/mol×K	757.67	Calculated Property
Cp,gas	550.13	J/mol×K	838.44	Calculated Property
Cp,gas	568.99	J/mol×K	919.22	Calculated Property
Cp,gas	584.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010345; 0.0001364]	Pa×s	[459.61; 682.71]	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			-1.30730e+01
Coefficient B			2.84923e+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.			459.61
Temperature range, max.			682.71
η	0.0010345	Pa×s	459.61	Calculated Property
η	0.0007533	Pa×s	484.40	Calculated Property
η	0.0005657	Pa×s	509.19	Calculated Property
η	0.0004363	Pa×s	533.98	Calculated Property
η	0.0003443	Pa×s	558.76	Calculated Property
η	0.0002773	Pa×s	583.55	Calculated Property
η	0.0002273	Pa×s	608.34	Calculated Property
η	0.0001892	Pa×s	633.13	Calculated Property
η	0.0001597	Pa×s	657.92	Calculated Property
η	0.0001364	Pa×s	682.71	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 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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