Chemical Properties of Isobutyl 3-hydroxy-2-methylenebutanoate (CAS 80758-68-5)

InChI

InChI=1S/C9H16O3/c1-6(2)5-12-9(11)7(3)8(4)10/h6,8,10H,3,5H2,1-2,4H3

InChI Key

YWLLUDSCDSOEDO-UHFFFAOYSA-N

Formula

C9H16O3

SMILES

C=C(C(=O)OCC(C)C)C(C)O

Molecular Weight¹

172.22

CAS

80758-68-5

Other Names

• Butanoic acid, 3-hydroxy-2-methylene-, 2-methylpropyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• 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	0.6844		Relay (1.0) Calculated Property
ΔfH°gas	-648.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.89	kJ/mol	Joback Calculated Property
ΔvapH°	65.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-1.01		Relay (1.0) Calculated Property
logPoct/wat	1.123		Crippen Calculated Property
McVol	146.680	ml/mol	McGowan Calculated Property
Pc	2707.03	kPa	Joback Calculated Property
Inp	[1177.00; 1181.80]
Inp	1177.00		NIST
Inp	1181.80		NIST
Inp	1177.00		NIST
Inp	1181.80		NIST
Tboil	478.12	K	Relay (1.0) Calculated Property
Tc	662.44	K	Relay (1.0) Calculated Property
Tfus	291.87	K	Relay (1.0) Calculated Property
Vc	0.550	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	[214.96; 482.72]	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			1.93610e+01
Coefficient B			8.29760e-01
Coefficient C			-4.33200e-04
Coefficient D			6.68000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.96	J/mol×K	273.00	Calculated Property
Cp,gas	261.65	J/mol×K	353.78	Calculated Property
Cp,gas	303.61	J/mol×K	434.56	Calculated Property
Cp,gas	341.06	J/mol×K	515.33	Calculated Property
Cp,gas	374.20	J/mol×K	596.11	Calculated Property
Cp,gas	403.25	J/mol×K	676.89	Calculated Property
Cp,gas	428.41	J/mol×K	757.67	Calculated Property
Cp,gas	449.91	J/mol×K	838.44	Calculated Property
Cp,gas	467.94	J/mol×K	919.22	Calculated Property
Cp,gas	482.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isobutyl 3-hydroxy-2-methylenebutanoate.

Sources

• Cheméo Relay (1.0)
• 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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