Chemical Properties of Succinic acid, 5-bromo-2-methoxybenzyl isobutyl ester

InChI

InChI=1S/C16H21BrO5/c1-11(2)9-21-15(18)6-7-16(19)22-10-12-8-13(17)4-5-14(12)20-3/h4-5,8,11H,6-7,9-10H2,1-3H3

InChI Key

GSNDJAMQHFHZHB-UHFFFAOYSA-N

Formula

C16H21BrO5

SMILES

COc1ccc(Br)cc1COC(=O)CCC(=O)OCC(C)C

Molecular Weight¹

373.24

• 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°	42.15	kJ/mol	Joback Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	250.790	ml/mol	McGowan Calculated Property
Inp	[2401.00; 2401.00]
Inp	2401.00		NIST
Inp	2401.00		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	[354.50; 764.50]	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			6.58640e+01
Coefficient B			1.19726e+00
Coefficient C			-5.18120e-04
Coefficient D			1.95000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	354.50	J/mol×K	273.00	Calculated Property
Cp,gas	425.44	J/mol×K	353.78	Calculated Property
Cp,gas	489.90	J/mol×K	434.56	Calculated Property
Cp,gas	547.92	J/mol×K	515.33	Calculated Property
Cp,gas	599.58	J/mol×K	596.11	Calculated Property
Cp,gas	644.93	J/mol×K	676.89	Calculated Property
Cp,gas	684.04	J/mol×K	757.67	Calculated Property
Cp,gas	716.96	J/mol×K	838.44	Calculated Property
Cp,gas	743.76	J/mol×K	919.22	Calculated Property
Cp,gas	764.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005578; 0.0000678]	Pa×s	[473.23; 712.30]	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			-1.37718e+01
Coefficient B			2.97203e+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.			473.23
Temperature range, max.			712.30
η	0.0005578	Pa×s	473.23	Calculated Property
η	0.0003995	Pa×s	499.79	Calculated Property
η	0.0002959	Pa×s	526.36	Calculated Property
η	0.0002256	Pa×s	552.92	Calculated Property
η	0.0001764	Pa×s	579.48	Calculated Property
η	0.0001409	Pa×s	606.05	Calculated Property
η	0.0001146	Pa×s	632.61	Calculated Property
η	0.0000949	Pa×s	659.17	Calculated Property
η	0.0000797	Pa×s	685.74	Calculated Property
η	0.0000678	Pa×s	712.30	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, 5-bromo-2-methoxybenzyl isobutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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