Chemical Properties of Propanoic acid, 2-methyl-, 3-methyl-2-butenyl ester (CAS 76649-23-5)

InChI

InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3

InChI Key

YSJHMPXIMIOXGU-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

CC(C)=CCOC(=O)C(C)C

Molecular Weight¹

156.22

CAS

76649-23-5

Other Names

• Prenyl isobutyrate
• 3-methylbut-2-enyl isobutyrate

• 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).
• 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
ΔfG°	-139.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-371.74	kJ/mol	Joback Calculated Property
ΔfusH°	17.22	kJ/mol	Joback Calculated Property
ΔvapH°	44.43	kJ/mol	Joback Calculated Property
log10WS	-2.06		Crippen Calculated Property
logPoct/wat	2.152		Crippen Calculated Property
McVol	140.810	ml/mol	McGowan Calculated Property
Pc	2574.11	kPa	Joback Calculated Property
Inp	[1053.00; 1053.00]
Inp	1053.00		NIST
Inp	1053.00		NIST
Tboil	485.21	K	Joback Calculated Property
Tc	674.06	K	Joback Calculated Property
Tfus	229.31	K	Joback Calculated Property
Vc	0.538	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[306.09; 378.31]	J/mol×K	[485.21; 674.06]
Cp,gas	306.09	J/mol×K	485.21	Joback Calculated Property
Cp,gas	319.56	J/mol×K	516.68	Joback Calculated Property
Cp,gas	332.44	J/mol×K	548.16	Joback Calculated Property
Cp,gas	344.74	J/mol×K	579.63	Joback Calculated Property
Cp,gas	356.48	J/mol×K	611.11	Joback Calculated Property
Cp,gas	367.66	J/mol×K	642.58	Joback Calculated Property
Cp,gas	378.31	J/mol×K	674.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, 3-methyl-2-butenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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