Chemical Properties of Glutaric acid, 3-methylbut-2-yl 4-bromophenyl ester

InChI

InChI=1S/C16H21BrO4/c1-11(2)12(3)20-15(18)5-4-6-16(19)21-14-9-7-13(17)8-10-14/h7-12H,4-6H2,1-3H3

InChI Key

FFVHPRGSXORMDM-UHFFFAOYSA-N

Formula

C16H21BrO4

SMILES

CC(C)C(C)OC(=O)CCCC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

357.24

• 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).
• IE : Ionization energy (eV).
• 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°	37.82	kJ/mol	Joback Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
logPoct/wat	4.112		Crippen Calculated Property
McVol	244.920	ml/mol	McGowan Calculated Property
Inp	[2282.00; 2282.00]
Inp	2282.00		NIST
Inp	2282.00		NIST
Tboil	629.10	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, 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	[336.23; 749.58]	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			2.43830e+01
Coefficient B			1.32586e+00
Coefficient C			-6.99360e-04
Coefficient D			9.87000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	336.23	J/mol×K	273.00	Calculated Property
Cp,gas	410.28	J/mol×K	353.78	Calculated Property
Cp,gas	476.58	J/mol×K	434.56	Calculated Property
Cp,gas	535.42	J/mol×K	515.33	Calculated Property
Cp,gas	587.13	J/mol×K	596.11	Calculated Property
Cp,gas	632.02	J/mol×K	676.89	Calculated Property
Cp,gas	670.40	J/mol×K	757.67	Calculated Property
Cp,gas	702.58	J/mol×K	838.44	Calculated Property
Cp,gas	728.87	J/mol×K	919.22	Calculated Property
Cp,gas	749.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012097; 0.0000803]	Pa×s	[423.48; 695.17]	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			-1.36576e+01
Coefficient B			2.93902e+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.			423.48
Temperature range, max.			695.17
η	0.0012097	Pa×s	423.48	Calculated Property
η	0.0007623	Pa×s	453.67	Calculated Property
η	0.0005088	Pa×s	483.85	Calculated Property
η	0.0003562	Pa×s	514.04	Calculated Property
η	0.0002594	Pa×s	544.23	Calculated Property
η	0.0001953	Pa×s	574.42	Calculated Property
η	0.0001513	Pa×s	604.60	Calculated Property
η	0.0001200	Pa×s	634.79	Calculated Property
η	0.0000973	Pa×s	664.98	Calculated Property
η	0.0000803	Pa×s	695.17	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3-methylbut-2-yl 4-bromophenyl 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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