Chemical Properties of 3-hydroxy-(E)-4-hepten-2-one

InChI

InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h4-5,7,9H,3H2,1-2H3/b5-4+

InChI Key

FHKIQZPHDMUUQU-SNAWJCMRSA-N

Formula

C7H12O2

SMILES

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

Molecular Weight¹

128.17

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : 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
ΔfusH°	16.25	kJ/mol	Joback Calculated Property
ΔvapH°	56.30	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	0.902		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Ip	[1586.00; 1586.00]
Ip	1586.00		NIST
Ip	1586.00		NIST
Tboil	439.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[153.09; 358.11]	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			-6.68900e+00
Coefficient B			7.00740e-01
Coefficient C			-4.55700e-04
Coefficient D			1.19760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.09	J/mol×K	273.00	Calculated Property
Cp,gas	189.49	J/mol×K	353.78	Calculated Property
Cp,gas	221.60	J/mol×K	434.56	Calculated Property
Cp,gas	249.80	J/mol×K	515.33	Calculated Property
Cp,gas	274.47	J/mol×K	596.11	Calculated Property
Cp,gas	295.98	J/mol×K	676.89	Calculated Property
Cp,gas	314.73	J/mol×K	757.67	Calculated Property
Cp,gas	331.08	J/mol×K	838.44	Calculated Property
Cp,gas	345.41	J/mol×K	919.22	Calculated Property
Cp,gas	358.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0362962; 0.0001862]	Pa×s	[259.32; 483.43]	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			-1.46896e+01
Coefficient B			2.94940e+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.			259.32
Temperature range, max.			483.43
η	0.0362962	Pa×s	259.32	Calculated Property
η	0.0133999	Pa×s	284.22	Calculated Property
η	0.0058085	Pa×s	309.12	Calculated Property
η	0.0028520	Pa×s	334.02	Calculated Property
η	0.0015456	Pa×s	358.93	Calculated Property
η	0.0009069	Pa×s	383.83	Calculated Property
η	0.0005679	Pa×s	408.73	Calculated Property
η	0.0003752	Pa×s	433.63	Calculated Property
η	0.0002593	Pa×s	458.53	Calculated Property
η	0.0001862	Pa×s	483.43	Calculated Property

Similar Compounds

Find more compounds similar to 3-hydroxy-(E)-4-hepten-2-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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