Chemical Properties of 2-Pentanone, 4-hydroxy-4-methyl- (CAS 123-42-2)

InChI

InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChI Key

SWXVUIWOUIDPGS-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

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

Molecular Weight¹

116.16

CAS

123-42-2

Other Names

• (CH3)2C(OH)CH2C(O)CH3
• 2-Hydroxy-2-methyl-4-pentanone
• 2-Methyl-2-pentanol-4-one
• 4-Hydroxy-2-keto-4-methylpentane
• 4-Hydroxy-4-methyl-2-pentanone
• 4-Hydroxy-4-methyl-pentan-2-on
• 4-Hydroxy-4-methylpentan-2-one
• 4-Hydroxy-4-methylpentanone-2
• 4-Idrossi-4-metil-pentan-2-one
• 4-Methyl-2-pentanon-4-ol
• 4-Methyl-4-hydroxy-2-pentanone
• 4-hydroxy-4-methyl-pentanone
• 4-methyl-2-pentanone-4-ol
• Acetonyldimethylcarbinol
• Diacetonalcohol
• Diacetonalcool
• Diacetonalkohol
• Diacetone
• Diacetone alcohol
• Diacetone-alcool
• Diketone alcohol
• NSC 9005
• Pyranton
• Pyranton A
• Pyraton
• Tyranton
• UN 1148

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_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).
• 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.
• γ : Surface Tension (N/m).
• 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
PAff	822.90	kJ/mol	NIST
BasG	791.10	kJ/mol	NIST
ΔcH°liquid	-3483.30 ± 7.90	kJ/mol	NIST
ΔfG°	-263.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-540.70	kJ/mol	NIST
ΔfH°liquid	-592.80 ± 7.70	kJ/mol	NIST
ΔfusH°	9.57	kJ/mol	Joback Calculated Property
ΔvapH°	52.13	kJ/mol	NIST
log10WS	-0.99		Crippen Calculated Property
logPoct/wat	0.736		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3810.39	kPa	Joback Calculated Property
Inp	[784.00; 851.00]
Inp	798.00		NIST
Inp	811.00		NIST
Inp	814.00		NIST
Inp	810.00		NIST
Inp	836.00		NIST
Inp	818.00		NIST
Inp	821.00		NIST
Inp	844.00		NIST
Inp	809.00		NIST
Inp	841.30		NIST
Inp	816.00		NIST
Inp	811.00		NIST
Inp	812.00		NIST
Inp	847.00		NIST
Inp	844.00		NIST
Inp	850.00		NIST
Inp	838.00		NIST
Inp	838.00		NIST
Inp	831.00		NIST
Inp	839.00		NIST
Inp	830.00		NIST
Inp	834.00		NIST
Inp	834.00		NIST
Inp	834.00		NIST
Inp	809.00		NIST
Inp	811.00		NIST
Inp	842.00		NIST
Inp	840.00		NIST
Inp	814.00		NIST
Inp	810.00		NIST
Inp	815.00		NIST
Inp	838.00		NIST
Inp	848.00		NIST
Inp	848.00		NIST
Inp	815.00		NIST
Inp	Outlier 784.00		NIST
Inp	839.00		NIST
Inp	842.00		NIST
Inp	818.00		NIST
Inp	821.00		NIST
Inp	851.00		NIST
Inp	820.00		NIST
Inp	817.00		NIST
Inp	817.00		NIST
Inp	820.00		NIST
Inp	821.00		NIST
Inp	811.00		NIST
Inp	838.00		NIST
Inp	839.00		NIST
Inp	820.00		NIST
Inp	811.00		NIST
Inp	798.00		NIST
I	[1316.00; 1396.00]
I	1366.00		NIST
I	1369.00		NIST
I	1352.00		NIST
I	1346.00		NIST
I	1344.00		NIST
I	1351.00		NIST
I	1351.00		NIST
I	1366.00		NIST
I	1375.00		NIST
I	1338.00		NIST
I	1339.00		NIST
I	1339.00		NIST
I	1385.00		NIST
I	1390.00		NIST
I	1359.00		NIST
I	1376.00		NIST
I	1380.00		NIST
I	1358.00		NIST
I	Outlier 1396.00		NIST
I	1340.00		NIST
I	1343.00		NIST
I	1345.00		NIST
I	1340.00		NIST
I	1343.00		NIST
I	1358.00		NIST
I	1339.00		NIST
I	1372.00		NIST
I	1360.00		NIST
I	1366.00		NIST
I	1369.00		NIST
I	Outlier 1316.00		NIST
Tboil	[437.20; 442.35]	K
Tboil	439.20	K	NIST
Tboil	437.20	K	NIST
Tboil	442.35	K	NIST
Tboil	442.35	K	NIST
Tc	661.11	K	Joback Calculated Property
Tfus	[230.35; 230.35]	K
Tfus	230.35	K	NIST
Tfus	230.35	K	NIST
Vc	0.386	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.86; 278.06]	J/mol×K	[479.50; 661.11]
Cp,gas	226.86	J/mol×K	479.50	Joback Calculated Property
Cp,gas	236.61	J/mol×K	509.77	Joback Calculated Property
Cp,gas	245.85	J/mol×K	540.04	Joback Calculated Property
Cp,gas	254.59	J/mol×K	570.30	Joback Calculated Property
Cp,gas	262.86	J/mol×K	600.57	Joback Calculated Property
Cp,gas	270.68	J/mol×K	630.84	Joback Calculated Property
Cp,gas	278.06	J/mol×K	661.11	Joback Calculated Property
η	[0.0002084; 0.0298236]	Pa×s	[270.55; 479.50]
η	0.0298236	Pa×s	270.55	Joback Calculated Property
η	0.0081361	Pa×s	305.38	Joback Calculated Property
η	0.0028958	Pa×s	340.20	Joback Calculated Property
η	0.0012487	Pa×s	375.02	Joback Calculated Property
η	0.0006212	Pa×s	409.85	Joback Calculated Property
η	0.0003447	Pa×s	444.67	Joback Calculated Property
η	0.0002084	Pa×s	479.50	Joback Calculated Property
ΔvapH	[47.50; 51.00]	kJ/mol	[344.50; 368.00]
ΔvapH	47.50	kJ/mol	344.50	NIST
ΔvapH	51.00	kJ/mol	368.00	NIST
γ	[0.03; 0.03]	N/m	[303.15; 323.15]
γ	0.03	N/m	303.15	Thermo ...
γ	0.03	N/m	313.15	Thermo ...
γ	0.03	N/m	323.15	Thermo ...
γ	0.03	N/m	323.15	Thermo ...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[330.88; 465.87]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.78470e+01
Coefficient B			-5.91478e+03
Coefficient C			5.97000e+00
Temperature range, min.			330.88
Temperature range, max.			465.87
Pvap	1.33	kPa	330.88	Calculated Property
Pvap	2.82	kPa	345.88	Calculated Property
Pvap	5.61	kPa	360.88	Calculated Property
Pvap	10.56	kPa	375.88	Calculated Property
Pvap	18.96	kPa	390.88	Calculated Property
Pvap	32.63	kPa	405.87	Calculated Property
Pvap	54.05	kPa	420.87	Calculated Property
Pvap	86.52	kPa	435.87	Calculated Property
Pvap	134.27	kPa	450.87	Calculated Property
Pvap	202.63	kPa	465.87	Calculated Property

Similar Compounds

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

Mixtures

• Benzene, nitro- + 2-Pentanone, 4-hydroxy-4-methyl-
• 2-Pentanone, 4-hydroxy-4-methyl- + Ethylbenzene
• Benzoic acid + 2-Pentanone, 4-hydroxy-4-methyl-

Sources

• Crippen Method
• Crippen Method
• Solubility Measurement and Thermodynamic Modeling of Benzoic Acid in Monosolvents and Binary Mixtures
• Thermo Physical Properties of 4-Hydroxy 4-Methyl Pentanone with Nitrobenzene or Ethyl Benzene at Temperatures of (303.15, 313.15, and 323.15) K and a Pressure of 0.1 MPa
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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