Chemical Properties of Hexanoic acid, 2-bromo-, ethyl ester (CAS 615-96-3)

InChI

InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3

InChI Key

KOUAQOCYMAENKN-UHFFFAOYSA-N

Formula

C8H15BrO2

SMILES

CCCCC(Br)C(=O)OCC

Molecular Weight¹

223.11

CAS

615-96-3

Other Names

• «alpha»-Bromocaproic acid, ethyl ester
• Ethyl «alpha»-bromocaproate
• Ethyl 2-bromocaproate
• Ethyl 2-bromohexanoate
• 2-Bromohexanoic acid ethyl ester

• ω : Acentric Factor.
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[205.20; 449.77]	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			2.75340e+01
Coefficient B			7.53140e-01
Coefficient C			-3.91400e-04
Coefficient D			6.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.20	J/mol×K	273.00	Calculated Property
Cp,gas	247.67	J/mol×K	353.78	Calculated Property
Cp,gas	285.87	J/mol×K	434.56	Calculated Property
Cp,gas	319.99	J/mol×K	515.33	Calculated Property
Cp,gas	350.22	J/mol×K	596.11	Calculated Property
Cp,gas	376.76	J/mol×K	676.89	Calculated Property
Cp,gas	399.79	J/mol×K	757.67	Calculated Property
Cp,gas	419.51	J/mol×K	838.44	Calculated Property
Cp,gas	436.11	J/mol×K	919.22	Calculated Property
Cp,gas	449.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055456; 0.0002725]	Pa×s	[267.05; 488.26]	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			-1.18453e+01
Coefficient B			1.77604e+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.			267.05
Temperature range, max.			488.26
η	0.0055456	Pa×s	267.05	Calculated Property
η	0.0031661	Pa×s	291.63	Calculated Property
η	0.0019721	Pa×s	316.21	Calculated Property
η	0.0013152	Pa×s	340.79	Calculated Property
η	0.0009263	Pa×s	365.37	Calculated Property
η	0.0006818	Pa×s	389.94	Calculated Property
η	0.0005205	Pa×s	414.52	Calculated Property
η	0.0004095	Pa×s	439.10	Calculated Property
η	0.0003305	Pa×s	463.68	Calculated Property
η	0.0002725	Pa×s	488.26	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 2-bromo-, ethyl ester.

Sources

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

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