Chemical Properties of Ethyl 2-bromooctanoate (CAS 5445-29-4)

InChI

InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3

InChI Key

JIQJOKSCSVMZAN-UHFFFAOYSA-N

Formula

C10H19BrO2

SMILES

CCCCCCC(Br)C(=O)OCC

Molecular Weight¹

251.16

CAS

5445-29-4

Other Names

• Octanoic acid, 2-bromo-, 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ω	0.6235		Relay (1.0) Calculated Property
ΔfH°gas	-548.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.79	kJ/mol	Joback Calculated Property
ΔvapH°	66.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.283		Crippen Calculated Property
McVol	176.700	ml/mol	McGowan Calculated Property
Pc	2276.24	kPa	Joback Calculated Property
Inp	[1383.00; 1383.00]
Inp	1383.00		NIST
Inp	1383.00		NIST
Tboil	507.47	K	Relay (1.0) Calculated Property
Tc	695.80	K	Relay (1.0) Calculated Property
Tfus	254.65	K	Relay (1.0) Calculated Property
Vc	0.654	m3/kmol	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[408.25; 483.49]	J/mol×K	[552.34; 738.83]
Cp,gas	408.25	J/mol×K	552.34	Joback Calculated Property
Cp,gas	422.45	J/mol×K	583.42	Joback Calculated Property
Cp,gas	435.96	J/mol×K	614.50	Joback Calculated Property
Cp,gas	448.80	J/mol×K	645.59	Joback Calculated Property
Cp,gas	461.00	J/mol×K	676.67	Joback Calculated Property
Cp,gas	472.55	J/mol×K	707.75	Joback Calculated Property
Cp,gas	483.49	J/mol×K	738.83	Joback Calculated Property
η	[0.0001900; 0.0047880]	Pa×s	[289.59; 552.34]
η	0.0047880	Pa×s	289.59	Joback Calculated Property
η	0.0019642	Pa×s	333.38	Joback Calculated Property
η	0.0009910	Pa×s	377.17	Joback Calculated Property
η	0.0005765	Pa×s	420.96	Joback Calculated Property
η	0.0003714	Pa×s	464.76	Joback Calculated Property
η	0.0002581	Pa×s	508.55	Joback Calculated Property
η	0.0001900	Pa×s	552.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 2-bromooctanoate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.