Chemical Properties of Bromoacetic acid, 3-methylbutyl ester (CAS 83004-92-6)

InChI

InChI=1S/C7H13BrO2/c1-6(2)3-4-10-7(9)5-8/h6H,3-5H2,1-2H3

InChI Key

QHIYUCHMHDAPAT-UHFFFAOYSA-N

Formula

C7H13BrO2

SMILES

CC(C)CCOC(=O)CBr

Molecular Weight¹

209.08

CAS

83004-92-6

Other Names

• Acetic acid, bromo, 3-methylbutyl ester
• Isopentyl bromoacetate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-505.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.02	kJ/mol	Joback Calculated Property
ΔvapH°	53.22	kJ/mol	Relay (1.0) Calculated Property
IE	10.04	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	1.971		Crippen Calculated Property
McVol	134.430	ml/mol	McGowan Calculated Property
Pc	3059.17	kPa	Joback Calculated Property
Inp	[1125.00; 1127.90]
Inp	1127.90		NIST
Inp	1125.00		NIST
Inp	1125.00		NIST
Inp	1127.90		NIST
I	[1595.00; 1595.00]
I	1595.00		NIST
I	1595.00		NIST
I	1595.00		NIST
Tboil	474.64	K	Relay (1.0) Calculated Property
Tc	664.28	K	Relay (1.0) Calculated Property
Tfus	228.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[273.44; 334.61]	J/mol×K	[483.70; 676.94]
Cp,gas	273.44	J/mol×K	483.70	Joback Calculated Property
Cp,gas	284.96	J/mol×K	515.91	Joback Calculated Property
Cp,gas	295.94	J/mol×K	548.11	Joback Calculated Property
Cp,gas	306.38	J/mol×K	580.32	Joback Calculated Property
Cp,gas	316.30	J/mol×K	612.53	Joback Calculated Property
Cp,gas	325.71	J/mol×K	644.74	Joback Calculated Property
Cp,gas	334.61	J/mol×K	676.94	Joback Calculated Property
η	[0.0002654; 0.0058825]	Pa×s	[255.78; 483.70]
η	0.0058825	Pa×s	255.78	Joback Calculated Property
η	0.0025136	Pa×s	293.77	Joback Calculated Property
η	0.0013049	Pa×s	331.75	Joback Calculated Property
η	0.0007752	Pa×s	369.74	Joback Calculated Property
η	0.0005074	Pa×s	407.73	Joback Calculated Property
η	0.0003570	Pa×s	445.71	Joback Calculated Property
η	0.0002654	Pa×s	483.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bromoacetic acid, 3-methylbutyl ester.

Sources

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

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