Chemical Properties of Succinic acid, 3-methylbut-2-yl 4-bromo-2-methoxyphenyl ester

InChI

InChI=1S/C16H21BrO5/c1-10(2)11(3)21-15(18)7-8-16(19)22-13-6-5-12(17)9-14(13)20-4/h5-6,9-11H,7-8H2,1-4H3

InChI Key

XPVWQJCZIVMHEZ-UHFFFAOYSA-N

Formula

C16H21BrO5

SMILES

COc1cc(Br)ccc1OC(=O)CCC(=O)OC(C)C(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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.62	kJ/mol	Joback Calculated Property
logPoct/wat	3.731		Crippen Calculated Property
McVol	250.790	ml/mol	McGowan Calculated Property
Inp	[2365.00; 2365.00]
Inp	2365.00		NIST
Inp	2365.00		NIST
Tboil	626.56	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	[354.18; 765.04]	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			6.41820e+01
Coefficient B			1.20318e+00
Coefficient C			-5.21320e-04
Coefficient D			1.90000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	354.18	J/mol×K	273.00	Calculated Property
Cp,gas	425.43	J/mol×K	353.78	Calculated Property
Cp,gas	490.14	J/mol×K	434.56	Calculated Property
Cp,gas	548.37	J/mol×K	515.33	Calculated Property
Cp,gas	600.19	J/mol×K	596.11	Calculated Property
Cp,gas	645.64	J/mol×K	676.89	Calculated Property
Cp,gas	684.79	J/mol×K	757.67	Calculated Property
Cp,gas	717.70	J/mol×K	838.44	Calculated Property
Cp,gas	744.43	J/mol×K	919.22	Calculated Property
Cp,gas	765.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006508; 0.0000619]	Pa×s	[458.23; 713.99]	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			-1.39058e+01
Coefficient B			3.00985e+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.			458.23
Temperature range, max.			713.99
η	0.0006508	Pa×s	458.23	Calculated Property
η	0.0004435	Pa×s	486.65	Calculated Property
η	0.0003153	Pa×s	515.07	Calculated Property
η	0.0002323	Pa×s	543.48	Calculated Property
η	0.0001764	Pa×s	571.90	Calculated Property
η	0.0001375	Pa×s	600.32	Calculated Property
η	0.0001096	Pa×s	628.74	Calculated Property
η	0.0000891	Pa×s	657.15	Calculated Property
η	0.0000737	Pa×s	685.57	Calculated Property
η	0.0000619	Pa×s	713.99	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, 3-methylbut-2-yl 4-bromo-2-methoxyphenyl 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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