Chemical Properties of 2-Butanone, 4-hydroxy-3-methyl-

InChI

InChI=1S/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3

InChI Key

VVSRECWZBBJOTG-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

CC(=O)C(C)CO

Molecular Weight¹

102.13

Other Names

• 3-(Hydroxymethyl)-2-butanone
• 4-Hydroxy-3-methyl-2-butanone
• 4-hydroxy-3-methylbutan-2-one

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5755		Relay (1.0) Calculated Property
ΔfG°	-276.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-431.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.87	kJ/mol	Joback Calculated Property
ΔvapH°	60.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	0.88		Relay (1.0) Calculated Property
logPoct/wat	0.204		Crippen Calculated Property
McVol	88.750	ml/mol	McGowan Calculated Property
Pc	4244.08	kPa	Joback Calculated Property
Inp	[826.00; 832.00]
Inp	826.00		NIST
Inp	832.00		NIST
Inp	826.00		NIST
Tboil	448.22	K	Relay (1.0) Calculated Property
Tc	650.87	K	Relay (1.0) Calculated Property
Tfus	217.06	K	Relay (1.0) Calculated Property
Vc	0.310	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[58.30; 59.00]	kJ/mol	[387.50; 451.50]
ΔvapH	59.00	kJ/mol	387.50	NIST
ΔvapH	58.30	kJ/mol	451.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[124.66; 285.51]	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			9.31100e+00
Coefficient B			4.90740e-01
Coefficient C			-2.63100e-04
Coefficient D			4.85600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	124.66	J/mol×K	273.00	Calculated Property
Cp,gas	152.14	J/mol×K	353.78	Calculated Property
Cp,gas	176.87	J/mol×K	434.56	Calculated Property
Cp,gas	198.98	J/mol×K	515.33	Calculated Property
Cp,gas	218.64	J/mol×K	596.11	Calculated Property
Cp,gas	236.00	J/mol×K	676.89	Calculated Property
Cp,gas	251.21	J/mol×K	757.67	Calculated Property
Cp,gas	264.43	J/mol×K	838.44	Calculated Property
Cp,gas	275.82	J/mol×K	919.22	Calculated Property
Cp,gas	285.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0540168; 0.0002808]	Pa×s	[241.86; 445.22]	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			-1.44327e+01
Coefficient B			2.78484e+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.			241.86
Temperature range, max.			445.22
η	0.0540168	Pa×s	241.86	Calculated Property
η	0.0201959	Pa×s	264.46	Calculated Property
η	0.0088158	Pa×s	287.05	Calculated Property
η	0.0043432	Pa×s	309.65	Calculated Property
η	0.0023560	Pa×s	332.24	Calculated Property
η	0.0013815	Pa×s	354.84	Calculated Property
η	0.0008636	Pa×s	377.44	Calculated Property
η	0.0005693	Pa×s	400.03	Calculated Property
η	0.0003923	Pa×s	422.63	Calculated Property
η	0.0002808	Pa×s	445.22	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.55]	kPa	[317.80; 458.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.76258e+01
Coefficient B			-5.41195e+03
Coefficient C			-4.21810e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			317.80
Temperature range, max.			458.00
Pvap	0.13	kPa	317.80	Calculated Property
Pvap	0.38	kPa	333.38	Calculated Property
Pvap	0.98	kPa	348.96	Calculated Property
Pvap	2.31	kPa	364.53	Calculated Property
Pvap	5.01	kPa	380.11	Calculated Property
Pvap	10.14	kPa	395.69	Calculated Property
Pvap	19.35	kPa	411.27	Calculated Property
Pvap	35.04	kPa	426.84	Calculated Property
Pvap	60.59	kPa	442.42	Calculated Property
Pvap	100.55	kPa	458.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 4-hydroxy-3-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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