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

InChI

InChI=1S/C21H31BrO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-17-13-12-16(22)15-18(17)25-4/h12-13,15H,5-11,14H2,1-4H3

InChI Key

QWDVFMQFYJNLFO-UHFFFAOYSA-N

Formula

C21H31BrO5

SMILES

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

Molecular Weight¹

443.37

• 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°	51.21	kJ/mol	Joback Calculated Property
logPoct/wat	5.683		Crippen Calculated Property
McVol	321.240	ml/mol	McGowan Calculated Property
Inp	[2633.00; 2633.00]
Inp	2633.00		NIST
Inp	2633.00		NIST
Tboil	662.74	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, 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	[459.42; 1023.39]	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			3.85280e+01
Coefficient B			1.79218e+00
Coefficient C			-9.58720e-04
Coefficient D			1.51400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	459.42	J/mol×K	273.00	Calculated Property
Cp,gas	559.27	J/mol×K	353.78	Calculated Property
Cp,gas	648.71	J/mol×K	434.56	Calculated Property
Cp,gas	728.21	J/mol×K	515.33	Calculated Property
Cp,gas	798.26	J/mol×K	596.11	Calculated Property
Cp,gas	859.32	J/mol×K	676.89	Calculated Property
Cp,gas	911.89	J/mol×K	757.67	Calculated Property
Cp,gas	956.44	J/mol×K	838.44	Calculated Property
Cp,gas	993.45	J/mol×K	919.22	Calculated Property
Cp,gas	1023.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002412; 0.0000306]	Pa×s	[547.00; 792.53]	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			-1.49946e+01
Coefficient B			3.64555e+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.			547.00
Temperature range, max.			792.53
η	0.0002412	Pa×s	547.00	Calculated Property
η	0.0001757	Pa×s	574.28	Calculated Property
η	0.0001318	Pa×s	601.56	Calculated Property
η	0.0001013	Pa×s	628.84	Calculated Property
η	0.0000796	Pa×s	656.12	Calculated Property
η	0.0000638	Pa×s	683.41	Calculated Property
η	0.0000520	Pa×s	710.69	Calculated Property
η	0.0000430	Pa×s	737.97	Calculated Property
η	0.0000360	Pa×s	765.25	Calculated Property
η	0.0000306	Pa×s	792.53	Calculated Property

Similar Compounds

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