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

InChI

InChI=1S/C20H29BrO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-16-12-11-15(21)14-17(16)24-4/h11-12,14H,5-10,13H2,1-4H3

InChI Key

SHDNEOLLXNVUPM-UHFFFAOYSA-N

Formula

C20H29BrO5

SMILES

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

Molecular Weight¹

429.35

• 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	[438.21; 971.80]	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			3.94370e+01
Coefficient B			1.69718e+00
Coefficient C			-9.04320e-04
Coefficient D			1.39500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	438.21	J/mol×K	273.00	Calculated Property
Cp,gas	532.85	J/mol×K	353.78	Calculated Property
Cp,gas	617.63	J/mol×K	434.56	Calculated Property
Cp,gas	692.98	J/mol×K	515.33	Calculated Property
Cp,gas	759.35	J/mol×K	596.11	Calculated Property
Cp,gas	817.16	J/mol×K	676.89	Calculated Property
Cp,gas	866.88	J/mol×K	757.67	Calculated Property
Cp,gas	908.92	J/mol×K	838.44	Calculated Property
Cp,gas	943.75	J/mol×K	919.22	Calculated Property
Cp,gas	971.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002750; 0.0000354]	Pa×s	[535.73; 775.82]	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			-1.48277e+01
Coefficient B			3.55139e+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.			535.73
Temperature range, max.			775.82
η	0.0002750	Pa×s	535.73	Calculated Property
η	0.0002008	Pa×s	562.41	Calculated Property
η	0.0001509	Pa×s	589.08	Calculated Property
η	0.0001162	Pa×s	615.76	Calculated Property
η	0.0000914	Pa×s	642.44	Calculated Property
η	0.0000734	Pa×s	669.11	Calculated Property
η	0.0000599	Pa×s	695.79	Calculated Property
η	0.0000496	Pa×s	722.47	Calculated Property
η	0.0000416	Pa×s	749.14	Calculated Property
η	0.0000354	Pa×s	775.82	Calculated Property

Similar Compounds

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