Chemical Properties of Succinic acid, 4-bromophenethyl isobutyl ester

InChI

InChI=1S/C16H21BrO4/c1-12(2)11-21-16(19)8-7-15(18)20-10-9-13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3

InChI Key

LSORMESADRYXSA-UHFFFAOYSA-N

Formula

C16H21BrO4

SMILES

CC(C)COC(=O)CCC(=O)OCCc1ccc(Br)cc1

Molecular Weight¹

357.24

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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
ΔfH°gas	-742.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.35	kJ/mol	Joback Calculated Property
ΔvapH°	98.25	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.514		Crippen Calculated Property
McVol	244.920	ml/mol	McGowan Calculated Property
Pc	1809.23	kPa	Joback Calculated Property
Inp	[2305.00; 2305.00]
Inp	2305.00		NIST
Inp	2305.00		NIST
Tboil	645.80	K	Relay (1.0) Calculated Property
Tc	826.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, 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	[336.54; 749.04]	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			2.60650e+01
Coefficient B			1.31994e+00
Coefficient C			-6.96160e-04
Coefficient D			9.92000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	336.54	J/mol×K	273.00	Calculated Property
Cp,gas	410.29	J/mol×K	353.78	Calculated Property
Cp,gas	476.33	J/mol×K	434.56	Calculated Property
Cp,gas	534.97	J/mol×K	515.33	Calculated Property
Cp,gas	586.53	J/mol×K	596.11	Calculated Property
Cp,gas	631.32	J/mol×K	676.89	Calculated Property
Cp,gas	669.65	J/mol×K	757.67	Calculated Property
Cp,gas	701.84	J/mol×K	838.44	Calculated Property
Cp,gas	728.20	J/mol×K	919.22	Calculated Property
Cp,gas	749.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010007; 0.0000879]	Pa×s	[438.48; 693.29]	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			-1.35236e+01
Coefficient B			2.90120e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			438.48
Temperature range, max.			693.29
η	0.0010007	Pa×s	438.48	Calculated Property
η	0.0006699	Pa×s	466.79	Calculated Property
η	0.0004695	Pa×s	495.10	Calculated Property
η	0.0003420	Pa×s	523.42	Calculated Property
η	0.0002573	Pa×s	551.73	Calculated Property
η	0.0001991	Pa×s	580.04	Calculated Property
η	0.0001577	Pa×s	608.35	Calculated Property
η	0.0001276	Pa×s	636.66	Calculated Property
η	0.0001051	Pa×s	664.97	Calculated Property
η	0.0000879	Pa×s	693.29	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, 4-bromophenethyl isobutyl ester.

Sources

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

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