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

InChI

InChI=1S/C20H21BrO5/c1-13(2)11-25-19(22)16-6-4-5-7-17(16)20(23)26-12-14-10-15(21)8-9-18(14)24-3/h4-10,13H,11-12H2,1-3H3

InChI Key

VAFNTFBFKXHXOZ-UHFFFAOYSA-N

Formula

C20H21BrO5

SMILES

COc1ccc(Br)cc1COC(=O)c1ccccc1C(=O)OCC(C)C

Molecular Weight¹

421.29

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	46.16	kJ/mol	Joback Calculated Property
log10WS	-5.74		Relay (1.0) Calculated Property
logPoct/wat	4.627		Crippen Calculated Property
McVol	283.390	ml/mol	McGowan Calculated Property
Inp	[2742.00; 2742.00]
Inp	2742.00		NIST
Inp	2742.00		NIST
Tboil	687.22	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 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	[384.65; 849.30]	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			4.26220e+01
Coefficient B			1.43886e+00
Coefficient C			-6.99880e-04
Coefficient D			6.77000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	384.65	J/mol×K	273.00	Calculated Property
Cp,gas	467.06	J/mol×K	353.78	Calculated Property
Cp,gas	541.28	J/mol×K	434.56	Calculated Property
Cp,gas	607.51	J/mol×K	515.33	Calculated Property
Cp,gas	665.98	J/mol×K	596.11	Calculated Property
Cp,gas	716.90	J/mol×K	676.89	Calculated Property
Cp,gas	760.47	J/mol×K	757.67	Calculated Property
Cp,gas	796.92	J/mol×K	838.44	Calculated Property
Cp,gas	826.46	J/mol×K	919.22	Calculated Property
Cp,gas	849.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002588; 0.0000393]	Pa×s	[557.25; 814.13]	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			-1.42367e+01
Coefficient B			3.33083e+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.			557.25
Temperature range, max.			814.13
η	0.0002588	Pa×s	557.25	Calculated Property
η	0.0001934	Pa×s	585.79	Calculated Property
η	0.0001485	Pa×s	614.33	Calculated Property
η	0.0001167	Pa×s	642.88	Calculated Property
η	0.0000937	Pa×s	671.42	Calculated Property
η	0.0000765	Pa×s	699.96	Calculated Property
η	0.0000635	Pa×s	728.50	Calculated Property
η	0.0000534	Pa×s	757.04	Calculated Property
η	0.0000455	Pa×s	785.59	Calculated Property
η	0.0000393	Pa×s	814.13	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic 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

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