Chemical Properties of Pimelic acid, 4-bromo-2-methoxybenzyl 4-methyl-2-pentyl ester

InChI

InChI=1S/C21H31BrO5/c1-15(2)12-16(3)27-21(24)9-7-5-6-8-20(23)26-14-17-10-11-18(22)13-19(17)25-4/h10-11,13,15-16H,5-9,12,14H2,1-4H3

InChI Key

HWDDOFISTYBOGB-UHFFFAOYSA-N

Formula

C21H31BrO5

SMILES

COc1cc(Br)ccc1COC(=O)CCCCCC(=O)OC(C)CC(C)C

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	51.57	kJ/mol	Joback Calculated Property
logPoct/wat	5.429		Crippen Calculated Property
McVol	321.240	ml/mol	McGowan Calculated Property
Inp	[2811.00; 2811.00]
Inp	2811.00		NIST
Inp	2811.00		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, 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	[460.25; 1023.00]	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			5.96370e+01
Coefficient B			1.67818e+00
Coefficient C			-7.93320e-04
Coefficient D			7.85000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	460.25	J/mol×K	273.00	Calculated Property
Cp,gas	557.52	J/mol×K	353.78	Calculated Property
Cp,gas	645.53	J/mol×K	434.56	Calculated Property
Cp,gas	724.52	J/mol×K	515.33	Calculated Property
Cp,gas	794.74	J/mol×K	596.11	Calculated Property
Cp,gas	856.44	J/mol×K	676.89	Calculated Property
Cp,gas	909.87	J/mol×K	757.67	Calculated Property
Cp,gas	955.27	J/mol×K	838.44	Calculated Property
Cp,gas	992.90	J/mol×K	919.22	Calculated Property
Cp,gas	1023.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003476; 0.0000322]	Pa×s	[514.58; 793.56]	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			-1.47286e+01
Coefficient B			3.48065e+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.			514.58
Temperature range, max.			793.56
η	0.0003476	Pa×s	514.58	Calculated Property
η	0.0002367	Pa×s	545.58	Calculated Property
η	0.0001680	Pa×s	576.58	Calculated Property
η	0.0001234	Pa×s	607.57	Calculated Property
η	0.0000935	Pa×s	638.57	Calculated Property
η	0.0000726	Pa×s	669.57	Calculated Property
η	0.0000577	Pa×s	700.57	Calculated Property
η	0.0000467	Pa×s	731.57	Calculated Property
η	0.0000385	Pa×s	762.56	Calculated Property
η	0.0000322	Pa×s	793.56	Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, 4-bromo-2-methoxybenzyl 4-methyl-2-pentyl 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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