Chemical Properties of 6-(4-Methoxyphenyl)hex-3-en-2-one

InChI

InChI=1S/C13H16O2/c1-11(14)5-3-4-6-12-7-9-13(15-2)10-8-12/h3,5,7-10H,4,6H2,1-2H3/b5-3+

InChI Key

VHCHKVTYZDWNGL-HWKANZROSA-N

Formula

C13H16O2

SMILES

COc1ccc(CC/C=C/C(C)=O)cc1

Molecular Weight¹

204.27

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.07	kJ/mol	Joback Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-3.32		Relay (1.0) Calculated Property
logPoct/wat	2.773		Crippen Calculated Property
McVol	173.410	ml/mol	McGowan Calculated Property
Inp	[1755.20; 1755.20]
Inp	1755.20		NIST
Inp	1755.20		NIST
Tboil	584.85	K	Relay (1.0) Calculated Property
Tfus	305.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[228.88; 545.38]	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			-9.85800e+00
Coefficient B			1.02924e+00
Coefficient C			-6.01660e-04
Coefficient D			1.27660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	228.88	J/mol×K	273.00	Calculated Property
Cp,gas	284.61	J/mol×K	353.78	Calculated Property
Cp,gas	334.26	J/mol×K	434.56	Calculated Property
Cp,gas	378.23	J/mol×K	515.33	Calculated Property
Cp,gas	416.93	J/mol×K	596.11	Calculated Property
Cp,gas	450.75	J/mol×K	676.89	Calculated Property
Cp,gas	480.10	J/mol×K	757.67	Calculated Property
Cp,gas	505.39	J/mol×K	838.44	Calculated Property
Cp,gas	527.01	J/mol×K	919.22	Calculated Property
Cp,gas	545.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015261; 0.0001689]	Pa×s	[342.29; 575.09]	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			-1.19226e+01
Coefficient B			1.86120e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			342.29
Temperature range, max.			575.09
η	0.0015261	Pa×s	342.29	Calculated Property
η	0.0010415	Pa×s	368.16	Calculated Property
η	0.0007473	Pa×s	394.02	Calculated Property
η	0.0005587	Pa×s	419.89	Calculated Property
η	0.0004320	Pa×s	445.76	Calculated Property
η	0.0003435	Pa×s	471.62	Calculated Property
η	0.0002798	Pa×s	497.49	Calculated Property
η	0.0002326	Pa×s	523.36	Calculated Property
η	0.0001967	Pa×s	549.22	Calculated Property
η	0.0001689	Pa×s	575.09	Calculated Property

Similar Compounds

Find more compounds similar to 6-(4-Methoxyphenyl)hex-3-en-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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