Chemical Properties of 3-Buten-2-ol, 2-methyl- (CAS 115-18-4)

InChI

InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

InChI Key

HNVRRHSXBLFLIG-UHFFFAOYSA-N

Formula

C5H10O

SMILES

C=CC(C)(C)O

Molecular Weight¹

86.13

CAS

115-18-4

Other Names

• 1,1-Dimethyl-2-propen-1-ol
• 1,1-Dimethyl-2-propenol
• 1,1-Dimethyl-2-propenyl alcohol
• 1,1-Dimethylallyl alcohol
• 1-Buten-3-ol, 3-methyl-
• 2-Methyl but-3-ene-2-ol
• 2-Methyl-2-hydroxy-3-butene
• 2-Methyl-3-buten-2-yl alcohol
• 2-Methyl-3-butene-2-ol
• 2-Methylbut-3-en-2-ol
• 2-methyl-3-buten-2-ol
• 3-Hydroxy-3-methyl-1-butene
• 3-Hydroxy-3-methylbutene
• 3-Methyl-1-buten-3-ol
• 3-Methyl-1-butene-3-ol
• 3-Methyl-buten-(1)-ol-(3)
• CH2=CHC(CH3)2OH
• Dimethylvinylmethanol
• NSC 15977
• dimethylvinylcarbinol
• vinyldimethylcarbinol
• «alpha»,«alpha»-Dimethylallyl alcohol

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• IE : Ionization energy (eV).
• 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
ω	0.5125		Relay (1.0) Calculated Property
ΔcH°liquid	-3215.00 ± 0.90	kJ/mol	NIST
ΔfG°	-54.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-204.96	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-181.70 ± 0.90	kJ/mol	NIST
ΔfusH°	0.17	kJ/mol	Comprehensive study of the thermodynamic properties for 2-methyl-3-buten-2-ol
ΔvapH°	48.25	kJ/mol	Relay (1.0) Calculated Property
IE	9.90	eV	NIST
logPoct/wat	0.943		Crippen Calculated Property
McVol	82.880	ml/mol	McGowan Calculated Property
Pc	4189.32	kPa	Joback Calculated Property
Inp	[592.00; 629.00]
Inp	606.00		NIST
Inp	592.00		NIST
Inp	620.00		NIST
Inp	611.00		NIST
Inp	620.00		NIST
Inp	603.20		NIST
Inp	601.00		NIST
Inp	608.00		NIST
Inp	614.00		NIST
Inp	623.70		NIST
Inp	602.00		NIST
Inp	611.00		NIST
Inp	614.00		NIST
Inp	602.00		NIST
Inp	603.00		NIST
Inp	612.00		NIST
Inp	593.00		NIST
Inp	593.00		NIST
Inp	597.00		NIST
Inp	606.00		NIST
Inp	Outlier 629.00		NIST
Inp	606.00		NIST
Inp	600.00		NIST
Inp	600.00		NIST
Inp	606.00		NIST
Inp	608.00		NIST
Inp	614.00		NIST
Inp	593.00		NIST
I	[1005.00; 1078.00]
I	1036.00		NIST
I	1025.00		NIST
I	1037.00		NIST
I	1031.00		NIST
I	1031.00		NIST
I	1037.00		NIST
I	1031.00		NIST
I	1038.00		NIST
I	1051.00		NIST
I	1022.00		NIST
I	1021.00		NIST
I	1035.00		NIST
I	1040.00		NIST
I	1040.00		NIST
I	1036.00		NIST
I	1026.00		NIST
I	1027.00		NIST
I	1026.00		NIST
I	1046.00		NIST
I	1060.00		NIST
I	1026.00		NIST
I	1028.00		NIST
I	1051.00		NIST
I	1036.00		NIST
I	Outlier 1008.00		NIST
I	1064.00		NIST
I	1058.00		NIST
I	1043.00		NIST
I	1041.00		NIST
I	Outlier 1075.00		NIST
I	Outlier 1005.00		NIST
I	1016.00		NIST
I	1038.00		NIST
I	1063.00		NIST
I	1048.00		NIST
I	1064.00		NIST
I	1064.00		NIST
I	1064.00		NIST
I	1048.00		NIST
I	Outlier 1078.00		NIST
I	1048.00		NIST
I	1035.00		NIST
I	1044.00		NIST
I	1055.00		NIST
I	1023.00		NIST
I	1020.00		NIST
I	1037.00		NIST
I	1038.00		NIST
I	1040.00		NIST
I	1064.00		NIST
I	1044.00		NIST
Tboil	371.70	K	NIST
Tc	537.50	K	Relay (1.0) Calculated Property
Tfus	[230.15; 234.15]	K
Tfus	234.15 ± 1.50	K	NIST
Tfus	230.15 ± 1.50	K	NIST
Vc	0.309	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[240.70; 241.20]	J/mol×K	[298.05; 298.05]
Cp,liquid	241.20	J/mol×K	298.05	NIST
Cp,liquid	240.70	J/mol×K	298.05	NIST
ΔvapH	43.10 ± 0.10	kJ/mol	331.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.78; 268.91]	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			-2.38300e+01
Coefficient B			6.18640e-01
Coefficient C			-4.73300e-04
Coefficient D			1.47400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	112.78	J/mol×K	273.00	Calculated Property
Cp,gas	142.32	J/mol×K	353.78	Calculated Property
Cp,gas	167.72	J/mol×K	434.56	Calculated Property
Cp,gas	189.45	J/mol×K	515.33	Calculated Property
Cp,gas	207.99	J/mol×K	596.11	Calculated Property
Cp,gas	223.78	J/mol×K	676.89	Calculated Property
Cp,gas	237.30	J/mol×K	757.67	Calculated Property
Cp,gas	249.02	J/mol×K	838.44	Calculated Property
Cp,gas	259.40	J/mol×K	919.22	Calculated Property
Cp,gas	268.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0412889; 0.0003134]	Pa×s	[232.15; 402.62]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.47151e+01
Coefficient B			2.67621e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			232.15
Temperature range, max.			402.62
η	0.0412889	Pa×s	232.15	Calculated Property
η	0.0173045	Pa×s	251.09	Calculated Property
η	0.0081935	Pa×s	270.03	Calculated Property
η	0.0042790	Pa×s	288.97	Calculated Property
η	0.0024206	Pa×s	307.92	Calculated Property
η	0.0014628	Pa×s	326.86	Calculated Property
η	0.0009341	Pa×s	345.80	Calculated Property
η	0.0006250	Pa×s	364.74	Calculated Property
η	0.0004351	Pa×s	383.68	Calculated Property
η	0.0003134	Pa×s	402.62	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[280.92; 427.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.34410e+01
Coefficient B			-3.11014e+03
Coefficient C			-4.44690e+01
Temperature range, min.			280.92
Temperature range, max.			427.04
Pvap	1.33	kPa	280.92	Calculated Property
Pvap	3.10	kPa	297.16	Calculated Property
Pvap	6.53	kPa	313.39	Calculated Property
Pvap	12.61	kPa	329.63	Calculated Property
Pvap	22.69	kPa	345.86	Calculated Property
Pvap	38.45	kPa	362.10	Calculated Property
Pvap	61.89	kPa	378.33	Calculated Property
Pvap	95.34	kPa	394.57	Calculated Property
Pvap	141.33	kPa	410.80	Calculated Property
Pvap	202.64	kPa	427.04	Calculated Property

Similar Compounds

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

Mixtures

• 3-Buten-2-ol, 2-methyl- + Water
• Propane + 3-Buten-2-ol, 2-methyl-
• Propene + 3-Buten-2-ol, 2-methyl-
• Butane + 3-Buten-2-ol, 2-methyl-
• 3-Buten-2-ol, 2-methyl- + Isobutane
• 1-Butene + 3-Buten-2-ol, 2-methyl-
• 1-Propene, 2-methyl- + 3-Buten-2-ol, 2-methyl-
• 2-Butene, (E)- + 3-Buten-2-ol, 2-methyl-
• 2-Butene, (Z)- + 3-Buten-2-ol, 2-methyl-
• 1,3-Butadiene + 3-Buten-2-ol, 2-methyl-
• Dimethyl ether + 3-Buten-2-ol, 2-methyl-
• Ethyl Chloride + 3-Buten-2-ol, 2-methyl-
• Ethane, 1,1-difluoro- + 3-Buten-2-ol, 2-methyl-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Comprehensive study of the thermodynamic properties for 2-methyl-3-buten-2-ol
• Henry s Law Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1,3-Butadiene, Dimethyl Ether, Chloroethane, and 1,1-Difluoroethane in 2-Methyl-3-buten-2-ol and 3-Methyl-3-buten-1-ol
• Green Leaf Volatiles on Atmospheric Air/Water Interfaces: A Combined Experimental and Molecular Simulation Study
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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