Chemical Properties of 3-hydroxy-1-hexen-4-one

InChI

InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3,5,7H,1,4H2,2H3

InChI Key

BFAZWULGRMBHPB-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

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

Molecular Weight¹

114.14

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-349.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.18	kJ/mol	Joback Calculated Property
ΔvapH°	52.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
logPoct/wat	0.512		Crippen Calculated Property
McVol	98.540	ml/mol	McGowan Calculated Property
I	[1453.00; 1453.00]
I	1453.00		NIST
I	1453.00		NIST
Tboil	428.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[136.07; 308.59]	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			5.41100e+00
Coefficient B			5.65720e-01
Coefficient C			-3.40400e-04
Coefficient D			7.78600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	136.07	J/mol×K	273.00	Calculated Property
Cp,gas	166.39	J/mol×K	353.78	Calculated Property
Cp,gas	193.36	J/mol×K	434.56	Calculated Property
Cp,gas	217.20	J/mol×K	515.33	Calculated Property
Cp,gas	238.18	J/mol×K	596.11	Calculated Property
Cp,gas	256.52	J/mol×K	676.89	Calculated Property
Cp,gas	272.49	J/mol×K	757.67	Calculated Property
Cp,gas	286.33	J/mol×K	838.44	Calculated Property
Cp,gas	298.28	J/mol×K	919.22	Calculated Property
Cp,gas	308.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0411915; 0.0002560]	Pa×s	[251.37; 460.29]	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			-1.43835e+01
Coefficient B			2.81384e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			251.37
Temperature range, max.			460.29
η	0.0411915	Pa×s	251.37	Calculated Property
η	0.0159890	Pa×s	274.58	Calculated Property
η	0.0071929	Pa×s	297.80	Calculated Property
η	0.0036321	Pa×s	321.01	Calculated Property
η	0.0020111	Pa×s	344.22	Calculated Property
η	0.0011999	Pa×s	367.44	Calculated Property
η	0.0007613	Pa×s	390.65	Calculated Property
η	0.0005082	Pa×s	413.86	Calculated Property
η	0.0003542	Pa×s	437.07	Calculated Property
η	0.0002560	Pa×s	460.29	Calculated Property

Similar Compounds

Find more compounds similar to 3-hydroxy-1-hexen-4-one.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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