Chemical Properties of 3-hexanon-2-ol (CAS 54073-43-7)

InChI

InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3

InChI Key

ZWBUSAWJHMPOEJ-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCCC(=O)C(C)O

Molecular Weight¹

116.16

CAS

54073-43-7

Other Names

• 2-Hydroxyhexan-3-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).
• 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).
• 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
ω	0.5702		Relay (1.0) Calculated Property
ΔfG°	-268.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-470.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.46	kJ/mol	Joback Calculated Property
ΔvapH°	56.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.58	eV	Relay (1.0) Calculated Property
log10WS	0.26		Relay (1.0) Calculated Property
logPoct/wat	0.736		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3759.17	kPa	Joback Calculated Property
Inp	[895.50; 895.50]
Inp	895.50		NIST
Inp	895.50		NIST
Tboil	425.72	K	Relay (1.0) Calculated Property
Tc	621.15	K	Relay (1.0) Calculated Property
Tfus	303.99	K	Relay (1.0) Calculated Property
Vc	0.384	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.88; 337.10]	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			8.40200e+00
Coefficient B			5.85740e-01
Coefficient C			-3.17500e-04
Coefficient D			6.04600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.88	J/mol×K	273.00	Calculated Property
Cp,gas	178.56	J/mol×K	353.78	Calculated Property
Cp,gas	207.94	J/mol×K	434.56	Calculated Property
Cp,gas	234.21	J/mol×K	515.33	Calculated Property
Cp,gas	257.55	J/mol×K	596.11	Calculated Property
Cp,gas	278.16	J/mol×K	676.89	Calculated Property
Cp,gas	296.23	J/mol×K	757.67	Calculated Property
Cp,gas	311.95	J/mol×K	838.44	Calculated Property
Cp,gas	325.51	J/mol×K	919.22	Calculated Property
Cp,gas	337.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0437428; 0.0002619]	Pa×s	[253.13; 460.23]	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			-1.45030e+01
Coefficient B			2.87900e+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.			253.13
Temperature range, max.			460.23
η	0.0437428	Pa×s	253.13	Calculated Property
η	0.0169551	Pa×s	276.14	Calculated Property
η	0.0076035	Pa×s	299.15	Calculated Property
η	0.0038237	Pa×s	322.16	Calculated Property
η	0.0021074	Pa×s	345.17	Calculated Property
η	0.0012513	Pa×s	368.18	Calculated Property
η	0.0007900	Pa×s	391.19	Calculated Property
η	0.0005249	Pa×s	414.21	Calculated Property
η	0.0003641	Pa×s	437.22	Calculated Property
η	0.0002619	Pa×s	460.23	Calculated Property

Similar Compounds

Find more compounds similar to 3-hexanon-2-ol.

Sources

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

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