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

InChI

InChI=1S/C25H39BrO5/c1-5-8-9-10-11-12-13-14-15-18-30-23(27)25(6-2,7-3)24(28)31-21-17-16-20(26)19-22(21)29-4/h16-17,19H,5-15,18H2,1-4H3

InChI Key

HDEUNJPWVYRILL-UHFFFAOYSA-N

Formula

C25H39BrO5

SMILES

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

Molecular Weight¹

499.49

• 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

Property	Value	Unit	Source
ΔfusH°	61.57	kJ/mol	Joback Calculated Property
logPoct/wat	7.243		Crippen Calculated Property
McVol	377.600	ml/mol	McGowan Calculated Property
Inp	[3034.00; 3034.00]
Inp	3034.00		NIST
Inp	3034.00		NIST
Tboil	690.65	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, 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	[544.28; 1229.75]	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			3.48920e+01
Coefficient B			2.17218e+00
Coefficient C			-1.17632e-03
Coefficient D			1.99000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	544.28	J/mol×K	273.00	Calculated Property
Cp,gas	664.95	J/mol×K	353.78	Calculated Property
Cp,gas	773.02	J/mol×K	434.56	Calculated Property
Cp,gas	869.13	J/mol×K	515.33	Calculated Property
Cp,gas	953.90	J/mol×K	596.11	Calculated Property
Cp,gas	1027.97	J/mol×K	676.89	Calculated Property
Cp,gas	1091.96	J/mol×K	757.67	Calculated Property
Cp,gas	1146.50	J/mol×K	838.44	Calculated Property
Cp,gas	1192.22	J/mol×K	919.22	Calculated Property
Cp,gas	1229.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001394; 0.0000163]	Pa×s	[592.08; 865.59]	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			-1.56714e+01
Coefficient B			4.02219e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			592.08
Temperature range, max.			865.59
η	0.0001394	Pa×s	592.08	Calculated Property
η	0.0001001	Pa×s	622.47	Calculated Property
η	0.0000741	Pa×s	652.86	Calculated Property
η	0.0000563	Pa×s	683.25	Calculated Property
η	0.0000438	Pa×s	713.64	Calculated Property
η	0.0000348	Pa×s	744.03	Calculated Property
η	0.0000282	Pa×s	774.42	Calculated Property
η	0.0000231	Pa×s	804.81	Calculated Property
η	0.0000193	Pa×s	835.20	Calculated Property
η	0.0000163	Pa×s	865.59	Calculated Property

Similar Compounds

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