Chemical Properties of 4-Bromobutanoic acid, 3-methylbut-2-enyl ester

InChI

InChI=1S/C9H15BrO2/c1-8(2)5-7-12-9(11)4-3-6-10/h5H,3-4,6-7H2,1-2H3

InChI Key

PKKFLEBSMPTFBK-UHFFFAOYSA-N

Formula

C9H15BrO2

SMILES

CC(C)=CCOC(=O)CCCBr

Molecular Weight¹

235.12

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.61	kJ/mol	Joback Calculated Property
log10WS	-2.99		Relay (1.0) Calculated Property
logPoct/wat	2.671		Crippen Calculated Property
McVol	158.310	ml/mol	McGowan Calculated Property
Inp	[1387.00; 1387.00]
Inp	1387.00		NIST
Inp	1387.00		NIST
Tboil	517.62	K	Relay (1.0) Calculated Property
Tc	698.37	K	Relay (1.0) Calculated Property
Tfus	236.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[342.62; 409.63]	J/mol×K	[533.94; 730.29]
Cp,gas	342.62	J/mol×K	533.94	Joback Calculated Property
Cp,gas	355.43	J/mol×K	566.67	Joback Calculated Property
Cp,gas	367.54	J/mol×K	599.39	Joback Calculated Property
Cp,gas	378.99	J/mol×K	632.12	Joback Calculated Property
Cp,gas	389.81	J/mol×K	664.84	Joback Calculated Property
Cp,gas	400.01	J/mol×K	697.57	Joback Calculated Property
Cp,gas	409.63	J/mol×K	730.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobutanoic acid, 3-methylbut-2-enyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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