Chemical Properties of 2- Bromopropionic acid, pentyl ester (CAS 86711-73-1)

InChI

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

InChI Key

IJSDPKDUSUXUFY-UHFFFAOYSA-N

Formula

C8H15BrO2

SMILES

CCCCCOC(=O)C(C)Br

Molecular Weight¹

223.11

CAS

86711-73-1

Other Names

• Propanoic acid, 2-bromo, pentyl ester
• Pentyl 2-bromopropanoate

• 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	0.5720		Relay (1.0) Calculated Property
ΔfH°gas	-511.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.61	kJ/mol	Joback Calculated Property
ΔvapH°	56.80	kJ/mol	Relay (1.0) Calculated Property
IE	10.05	eV	Relay (1.0) Calculated Property
log10WS	-2.70		Relay (1.0) Calculated Property
logPoct/wat	2.503		Crippen Calculated Property
McVol	148.520	ml/mol	McGowan Calculated Property
Pc	2758.46	kPa	Joback Calculated Property
Inp	[1194.00; 1213.60]
Inp	1198.00		NIST
Inp	1194.00		NIST
Inp	1213.60		NIST
Inp	1198.00		NIST
I	[1584.00; 1584.00]
I	1584.00		NIST
I	1584.00		NIST
Tboil	477.48	K	Relay (1.0) Calculated Property
Tc	668.83	K	Relay (1.0) Calculated Property
Tfus	250.40	K	Relay (1.0) Calculated Property
Vc	0.549	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	[316.48; 382.96]	J/mol×K	[506.58; 697.51]
Cp,gas	316.48	J/mol×K	506.58	Joback Calculated Property
Cp,gas	329.01	J/mol×K	538.40	Joback Calculated Property
Cp,gas	340.94	J/mol×K	570.22	Joback Calculated Property
Cp,gas	352.29	J/mol×K	602.05	Joback Calculated Property
Cp,gas	363.07	J/mol×K	633.87	Joback Calculated Property
Cp,gas	373.29	J/mol×K	665.69	Joback Calculated Property
Cp,gas	382.96	J/mol×K	697.51	Joback Calculated Property
η	[0.0002389; 0.0055456]	Pa×s	[267.05; 506.58]
η	0.0055456	Pa×s	267.05	Joback Calculated Property
η	0.0023352	Pa×s	306.97	Joback Calculated Property
η	0.0011999	Pa×s	346.89	Joback Calculated Property
η	0.0007074	Pa×s	386.81	Joback Calculated Property
η	0.0004604	Pa×s	426.74	Joback Calculated Property
η	0.0003225	Pa×s	466.66	Joback Calculated Property
η	0.0002389	Pa×s	506.58	Joback Calculated Property

Similar Compounds

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

Sources

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

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