Chemical Properties of iso-Butyl 2-bromopropionate (CAS 69122-46-9)

InChI

InChI=1S/C7H13BrO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3

InChI Key

MAYJUJUXGCDPPX-UHFFFAOYSA-N

Formula

C7H13BrO2

SMILES

CC(C)COC(=O)C(C)Br

Molecular Weight¹

209.08

CAS

69122-46-9

Other Names

• Propanoic acid, 2-bromo-, 2-methylpropyl ester
• 2-Bromopropionic acid, 2-methylpropyl ester
• Propanoic acid, 2-bromo, isobutyl ester
• Isobutyl 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	0.5020		Relay (1.0) Calculated Property
ΔfH°gas	-507.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.49	kJ/mol	Joback Calculated Property
ΔvapH°	52.46	kJ/mol	Relay (1.0) Calculated Property
IE	10.09	eV	Relay (1.0) Calculated Property
log10WS	-2.10		Relay (1.0) Calculated Property
logPoct/wat	1.969		Crippen Calculated Property
McVol	134.430	ml/mol	McGowan Calculated Property
Pc	3086.42	kPa	Joback Calculated Property
Inp	[1056.00; 1063.00]
Inp	1063.00		NIST
Inp	1056.00		NIST
Inp	1063.00		NIST
I	1438.00		NIST
Tboil	455.74	K	Relay (1.0) Calculated Property
Tc	641.84	K	Relay (1.0) Calculated Property
Tfus	272.11	K	Relay (1.0) Calculated Property
Vc	0.493	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[183.67; 398.72]	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			2.67610e+01
Coefficient B			6.64060e-01
Coefficient C			-3.40200e-04
Coefficient D			4.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.67	J/mol×K	273.00	Calculated Property
Cp,gas	221.24	J/mol×K	353.78	Calculated Property
Cp,gas	255.04	J/mol×K	434.56	Calculated Property
Cp,gas	285.21	J/mol×K	515.33	Calculated Property
Cp,gas	311.91	J/mol×K	596.11	Calculated Property
Cp,gas	335.30	J/mol×K	676.89	Calculated Property
Cp,gas	355.52	J/mol×K	757.67	Calculated Property
Cp,gas	372.73	J/mol×K	838.44	Calculated Property
Cp,gas	387.08	J/mol×K	919.22	Calculated Property
Cp,gas	398.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0090675; 0.0002647]	Pa×s	[240.78; 476.58]	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			1.71970e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			240.78
Temperature range, max.			476.58
η	0.0090675	Pa×s	240.78	Calculated Property
η	0.0044987	Pa×s	266.98	Calculated Property
η	0.0025299	Pa×s	293.18	Calculated Property
η	0.0015636	Pa×s	319.38	Calculated Property
η	0.0010395	Pa×s	345.58	Calculated Property
η	0.0007320	Pa×s	371.78	Calculated Property
η	0.0005399	Pa×s	397.98	Calculated Property
η	0.0004134	Pa×s	424.18	Calculated Property
η	0.0003265	Pa×s	450.38	Calculated Property
η	0.0002647	Pa×s	476.58	Calculated Property

Similar Compounds

Find more compounds similar to iso-Butyl 2-bromopropionate.

Sources

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

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