Chemical Properties of 2-Buten-1-ol, 3-methyl-, acetate (CAS 1191-16-8)

InChI

InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

InChI Key

XXIKYCPRDXIMQM-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

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

Molecular Weight¹

128.17

CAS

1191-16-8

Other Names

• 3,3-Dimethylallyl acetate
• 3-Methyl, but-2-enyl acetate
• 3-Methyl-2-buten-1-ol, acetate
• 3-Methyl-2-buten-1-yl acetate
• 3-Methyl-2-butenyl acetate
• 3-Methyl-but-2-en-1-yl acetate
• Dimethylallyl acetate
• Isopent-2-enyl acetate
• Prenyl acetate
• «gamma»,«gamma»-Dimethylallyl acetate
• «gamma»,«gamma»-Dimethylallyl acetate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-154.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-325.18	kJ/mol	Joback Calculated Property
ΔfusH°	15.56	kJ/mol	Joback Calculated Property
ΔvapH°	40.37	kJ/mol	Joback Calculated Property
log10WS	-1.47		Crippen Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	3131.49	kPa	Joback Calculated Property
Inp	[895.00; 929.00]
Inp	902.00		NIST
Inp	905.00		NIST
Inp	900.00		NIST
Inp	929.00		NIST
Inp	914.00		NIST
Inp	915.00		NIST
Inp	925.00		NIST
Inp	917.90		NIST
Inp	919.00		NIST
Inp	918.00		NIST
Inp	902.00		NIST
Inp	909.00		NIST
Inp	922.00		NIST
Inp	895.00		NIST
Inp	902.00		NIST
Inp	923.00		NIST
Inp	902.00		NIST
Inp	904.00		NIST
Inp	902.00		NIST
Inp	917.00		NIST
Inp	900.00		NIST
Inp	901.00		NIST
Inp	902.00		NIST
Inp	917.90		NIST
I	[1200.00; 1266.00]
I	Outlier 1200.00		NIST
I	1250.00		NIST
I	1251.00		NIST
I	1256.00		NIST
I	1249.00		NIST
I	1248.00		NIST
I	1249.00		NIST
I	1249.00		NIST
I	1266.00		NIST
I	1254.00		NIST
I	1243.00		NIST
I	1249.00		NIST
I	1251.00		NIST
I	1243.00		NIST
Tboil	439.89	K	Joback Calculated Property
Tc	628.49	K	Joback Calculated Property
Tfus	221.77	K	Joback Calculated Property
Vc	0.432	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[222.62; 281.54]	J/mol×K	[439.89; 628.49]
Cp,gas	222.62	J/mol×K	439.89	Joback Calculated Property
Cp,gas	233.55	J/mol×K	471.32	Joback Calculated Property
Cp,gas	244.02	J/mol×K	502.76	Joback Calculated Property
Cp,gas	254.05	J/mol×K	534.19	Joback Calculated Property
Cp,gas	263.64	J/mol×K	565.63	Joback Calculated Property
Cp,gas	272.80	J/mol×K	597.06	Joback Calculated Property
Cp,gas	281.54	J/mol×K	628.49	Joback Calculated Property
ΔvapH	47.80	kJ/mol	298.15	Vapor p...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[338.15; 438.86]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.89075e+01
Coefficient B			-5.07474e+03
Coefficient C			-6.56080e+01
Temperature range, min.			338.15
Temperature range, max.			438.86
Pvap	1.33	kPa	338.15	Calculated Property
Pvap	2.78	kPa	349.34	Calculated Property
Pvap	5.48	kPa	360.53	Calculated Property
Pvap	10.27	kPa	371.72	Calculated Property
Pvap	18.43	kPa	382.91	Calculated Property
Pvap	31.78	kPa	394.10	Calculated Property
Pvap	52.87	kPa	405.29	Calculated Property
Pvap	85.14	kPa	416.48	Calculated Property
Pvap	133.13	kPa	427.67	Calculated Property
Pvap	202.65	kPa	438.86	Calculated Property

Similar Compounds

Find more compounds similar to 2-Buten-1-ol, 3-methyl-, acetate.

Sources

• Crippen Method
• Crippen Method
• Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.