Chemical Properties of Succinic acid, 1-(3-bromophenyl)ethyl isobutyl ester

InChI

InChI=1S/C16H21BrO4/c1-11(2)10-20-15(18)7-8-16(19)21-12(3)13-5-4-6-14(17)9-13/h4-6,9,11-12H,7-8,10H2,1-3H3

InChI Key

MESKTCWPUMUKRV-UHFFFAOYSA-N

Formula

C16H21BrO4

SMILES

CC(C)COC(=O)CCC(=O)OC(C)c1cccc(Br)c1

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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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
logPoct/wat	4.033		Crippen Calculated Property
McVol	244.920	ml/mol	McGowan Calculated Property
Pc	1821.61	kPa	Joback Calculated Property
Inp	[2184.00; 2184.00]
Inp	2184.00		NIST
Inp	2184.00		NIST
Tboil	603.74	K	Relay (1.0) Calculated Property
Tc	816.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[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 Succinic acid, 1-(3-bromophenyl)ethyl isobutyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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