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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-271.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-648.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.30	kJ/mol	Joback Calculated Property
ΔvapH°	64.16	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	2826.33	kPa	Joback Calculated Property
Inp	[1177.00; 1181.80]
Inp	1181.80		NIST
Inp	1177.00		NIST
Tboil	478.12	K	Relay (1.0) Calculated Property
Tc	660.31	K	Relay (1.0) Calculated Property
Tfus	295.87	K	Relay (1.0) Calculated Property
Vc	0.548	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[360.60; 422.79]	J/mol×K	[569.47; 748.49]
Cp,gas	360.60	J/mol×K	569.47	Joback Calculated Property
Cp,gas	372.22	J/mol×K	599.31	Joback Calculated Property
Cp,gas	383.33	J/mol×K	629.14	Joback Calculated Property
Cp,gas	393.93	J/mol×K	658.98	Joback Calculated Property
Cp,gas	404.03	J/mol×K	688.82	Joback Calculated Property
Cp,gas	413.65	J/mol×K	718.65	Joback Calculated Property
Cp,gas	422.79	J/mol×K	748.49	Joback 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

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