Chemical Properties of 3-Hydroxy-3-methyl-2-butanone (CAS 115-22-0)

InChI

InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3

InChI Key

BNDRWEVUODOUDW-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

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

Molecular Weight¹

102.13

CAS

115-22-0

Other Names

• 2-Butanone, 3-hydroxy-3-methyl-
• Dimethylacetylcarbinol
• 3-Hydroxy-3-methylbutanone
• 1-Hydroxy-1-methylethyl methyl ketone
• Methylacetoin
• 3-Methylacetoin
• Acetyldimethylcarbinol
• 2-Hydroxy-2-methyl-3-butanone
• 2-Methyl-2-hydroxybutan-3-one
• 3-hydroxy-3-ethylbutanone

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_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).
• 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_p : 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	0.5422		Relay (1.0) Calculated Property
ΔfG°	-271.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-443.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.98	kJ/mol	Joback Calculated Property
ΔvapH°	53.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
log10WS	0.62		Relay (1.0) Calculated Property
logPoct/wat	0.346		Crippen Calculated Property
McVol	88.750	ml/mol	McGowan Calculated Property
Pc	4305.56	kPa	Joback Calculated Property
Inp	[691.00; 779.00]
Inp	691.00		NIST
Inp	700.00		NIST
Inp	778.00		NIST
Inp	779.00		NIST
Ip	[1238.00; 1262.00]
Ip	1262.00		NIST
Ip	1243.00		NIST
Ip	1247.00		NIST
Ip	1262.00		NIST
Ip	1246.00		NIST
Ip	1238.00		NIST
Ip	1246.00		NIST
Ip	1262.00		NIST
Tboil	413.20	K	NIST
Tc	610.27	K	Relay (1.0) Calculated Property
Tfus	273.88	K	Relay (1.0) Calculated Property
Vc	0.339	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[123.52; 286.44]	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			-1.34800e+01
Coefficient B			6.10660e-01
Coefficient C			-4.31700e-04
Coefficient D			1.20960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	123.52	J/mol×K	273.00	Calculated Property
Cp,gas	153.88	J/mol×K	353.78	Calculated Property
Cp,gas	180.29	J/mol×K	434.56	Calculated Property
Cp,gas	203.12	J/mol×K	515.33	Calculated Property
Cp,gas	222.76	J/mol×K	596.11	Calculated Property
Cp,gas	239.59	J/mol×K	676.89	Calculated Property
Cp,gas	253.99	J/mol×K	757.67	Calculated Property
Cp,gas	266.34	J/mol×K	838.44	Calculated Property
Cp,gas	277.03	J/mol×K	919.22	Calculated Property
Cp,gas	286.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0365089; 0.0002840]	Pa×s	[259.28; 448.17]	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			-1.48327e+01
Coefficient B			2.98756e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			259.28
Temperature range, max.			448.17
η	0.0365089	Pa×s	259.28	Calculated Property
η	0.0154049	Pa×s	280.27	Calculated Property
η	0.0073305	Pa×s	301.26	Calculated Property
η	0.0038426	Pa×s	322.24	Calculated Property
η	0.0021798	Pa×s	343.23	Calculated Property
η	0.0013200	Pa×s	364.22	Calculated Property
η	0.0008443	Pa×s	385.21	Calculated Property
η	0.0005655	Pa×s	406.20	Calculated Property
η	0.0003940	Pa×s	427.18	Calculated Property
η	0.0002840	Pa×s	448.17	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.49; 108.66]	kPa	[317.90; 418.90]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50565e+01
Coefficient B			-3.92186e+03
Coefficient C			-4.06460e+01
Reference			Conner, Elving, et al., 1950
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			317.90
Temperature range, max.			418.90
Pvap	2.49	kPa	317.90	Calculated Property
Pvap	4.31	kPa	329.12	Calculated Property
Pvap	7.17	kPa	340.34	Calculated Property
Pvap	11.51	kPa	351.57	Calculated Property
Pvap	17.85	kPa	362.79	Calculated Property
Pvap	26.90	kPa	374.01	Calculated Property
Pvap	39.46	kPa	385.23	Calculated Property
Pvap	56.50	kPa	396.46	Calculated Property
Pvap	79.14	kPa	407.68	Calculated Property
Pvap	108.66	kPa	418.90	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hydroxy-3-methyl-2-butanone.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.