Chemical Properties of 2- Bromopropionic acid, hexyl ester (CAS 28456-82-8)

InChI

InChI=1S/C9H17BrO2/c1-3-4-5-6-7-12-9(11)8(2)10/h8H,3-7H2,1-2H3

InChI Key

CVIVDRZPZOBMDR-UHFFFAOYSA-N

Formula

C9H17BrO2

SMILES

CCCCCCOC(=O)C(C)Br

Molecular Weight¹

237.13

CAS

28456-82-8

Other Names

• Hexyl 2-bromopropanoate
• Propanoic acid, 2-bromo, hexyl 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).
• IE : Ionization energy (eV).
• 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.
• I : 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	0.6109		Relay (1.0) Calculated Property
ΔfH°gas	-532.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.20	kJ/mol	Joback Calculated Property
ΔvapH°	60.73	kJ/mol	Relay (1.0) Calculated Property
IE	10.04	eV	Relay (1.0) Calculated Property
log10WS	-3.25		Relay (1.0) Calculated Property
logPoct/wat	2.893		Crippen Calculated Property
McVol	162.610	ml/mol	McGowan Calculated Property
Pc	2500.00	kPa	Joback Calculated Property
Inp	[1292.00; 1328.30]
Inp	1298.00		NIST
Inp	1298.00		NIST
Inp	1312.00		NIST
Inp	1292.00		NIST
Inp	1328.30		NIST
Inp	1328.30		NIST
I	[1681.00; 1681.00]
I	1681.00		NIST
I	1681.00		NIST
Tboil	495.31	K	Relay (1.0) Calculated Property
Tc	685.27	K	Relay (1.0) Calculated Property
Tfus	255.39	K	Relay (1.0) Calculated Property
Vc	0.604	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[361.46; 432.61]	J/mol×K	[529.46; 718.12]
Cp,gas	361.46	J/mol×K	529.46	Joback Calculated Property
Cp,gas	374.87	J/mol×K	560.90	Joback Calculated Property
Cp,gas	387.65	J/mol×K	592.35	Joback Calculated Property
Cp,gas	399.79	J/mol×K	623.79	Joback Calculated Property
Cp,gas	411.33	J/mol×K	655.24	Joback Calculated Property
Cp,gas	422.26	J/mol×K	686.68	Joback Calculated Property
Cp,gas	432.61	J/mol×K	718.12	Joback Calculated Property
η	[0.0002137; 0.0051758]	Pa×s	[278.32; 529.46]
η	0.0051758	Pa×s	278.32	Joback Calculated Property
η	0.0021502	Pa×s	320.18	Joback Calculated Property
η	0.0010944	Pa×s	362.03	Joback Calculated Property
η	0.0006407	Pa×s	403.89	Joback Calculated Property
η	0.0004148	Pa×s	445.75	Joback Calculated Property
η	0.0002894	Pa×s	487.60	Joback Calculated Property
η	0.0002137	Pa×s	529.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2- Bromopropionic acid, hexyl ester.

Sources

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

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