Chemical Properties of 6-(Benzo[d][1,3]dioxol-5-yl)hexa-3,5-dien-2-one

InChI

InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3/b4-2+,5-3+

InChI Key

IDYPDRFMVHXYEC-ZUVMSYQZSA-N

Formula

C13H12O3

SMILES

CC(=O)/C=C/C=C/c1ccc2c(c1)OCO2

Molecular Weight¹

216.24

• 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).
• 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°	37.71	kJ/mol	Joback Calculated Property
log10WS	-3.87		Relay (1.0) Calculated Property
logPoct/wat	2.574		Crippen Calculated Property
McVol	164.120	ml/mol	McGowan Calculated Property
Inp	[2055.20; 2055.20]
Inp	2055.20		NIST
Inp	2055.20		NIST
Tboil	608.79	K	Relay (1.0) Calculated Property
Tfus	394.77	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, Ionization energy 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	[211.04; 505.38]	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			-5.67800e+01
Coefficient B			1.22432e+00
Coefficient C			-9.77220e-04
Coefficient D			3.15060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	211.04	J/mol×K	273.00	Calculated Property
Cp,gas	268.00	J/mol×K	353.78	Calculated Property
Cp,gas	316.57	J/mol×K	434.56	Calculated Property
Cp,gas	357.75	J/mol×K	515.33	Calculated Property
Cp,gas	392.54	J/mol×K	596.11	Calculated Property
Cp,gas	421.92	J/mol×K	676.89	Calculated Property
Cp,gas	446.90	J/mol×K	757.67	Calculated Property
Cp,gas	468.47	J/mol×K	838.44	Calculated Property
Cp,gas	487.63	J/mol×K	919.22	Calculated Property
Cp,gas	505.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017559; 0.0003390]	Pa×s	[402.82; 627.60]	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			-1.09366e+01
Coefficient B			1.84968e+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.			402.82
Temperature range, max.			627.60
η	0.0017559	Pa×s	402.82	Calculated Property
η	0.0013430	Pa×s	427.80	Calculated Property
η	0.0010580	Pa×s	452.77	Calculated Property
η	0.0008545	Pa×s	477.75	Calculated Property
η	0.0007050	Pa×s	502.72	Calculated Property
η	0.0005923	Pa×s	527.70	Calculated Property
η	0.0005056	Pa×s	552.67	Calculated Property
η	0.0004374	Pa×s	577.65	Calculated Property
η	0.0003831	Pa×s	602.63	Calculated Property
η	0.0003390	Pa×s	627.60	Calculated Property

Similar Compounds

Find more compounds similar to 6-(Benzo[d][1,3]dioxol-5-yl)hexa-3,5-dien-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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