Chemical Properties of 4-hydroxymethylpentan-2-one

InChI

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

InChI Key

NZBRXFKHZBOFBW-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CC(=O)CC(C)CO

Molecular Weight¹

116.16

Other Names

• 4-(hydroxymethyl)-2-pentanone

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6195		Relay (1.0) Calculated Property
ΔfH°gas	-454.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.46	kJ/mol	Joback Calculated Property
ΔvapH°	65.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	0.31		Relay (1.0) Calculated Property
logPoct/wat	0.594		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3759.17	kPa	Joback Calculated Property
Inp	[813.00; 813.00]
Inp	813.00		NIST
Inp	813.00		NIST
Inp	813.00		NIST
I	[1374.00; 1374.00]
I	1374.00		NIST
I	1374.00		NIST
Tboil	460.52	K	Relay (1.0) Calculated Property
Tc	654.49	K	Relay (1.0) Calculated Property
Tfus	240.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.89; 273.45]	J/mol×K	[482.49; 657.47]
Cp,gas	223.89	J/mol×K	482.49	Joback Calculated Property
Cp,gas	233.08	J/mol×K	511.65	Joback Calculated Property
Cp,gas	241.88	J/mol×K	540.82	Joback Calculated Property
Cp,gas	250.31	J/mol×K	569.98	Joback Calculated Property
Cp,gas	258.37	J/mol×K	599.14	Joback Calculated Property
Cp,gas	266.08	J/mol×K	628.30	Joback Calculated Property
Cp,gas	273.45	J/mol×K	657.47	Joback Calculated Property
η	[0.0001963; 0.0437428]	Pa×s	[253.13; 482.49]
η	0.0437428	Pa×s	253.13	Joback Calculated Property
η	0.0098363	Pa×s	291.36	Joback Calculated Property
η	0.0031268	Pa×s	329.58	Joback Calculated Property
η	0.0012613	Pa×s	367.81	Joback Calculated Property
η	0.0006036	Pa×s	406.04	Joback Calculated Property
η	0.0003280	Pa×s	444.26	Joback Calculated Property
η	0.0001963	Pa×s	482.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-hydroxymethylpentan-2-one.

Sources

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

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