Chemical Properties of 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (CAS 484-31-1)

InChI

InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3

InChI Key

LIKYNOPXHGPMIH-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

C=CCc1cc2c(c(OC)c1OC)OCO2

Molecular Weight¹

222.24

CAS

484-31-1

Other Names

• 1-Allyl-2,3-dimethoxy-4,5-methylenedioxybenzene
• Benzene, 1-allyl-2,3-dimethoxy-4,5-(methylenedioxy)-
• Dill apiol
• Dill apiole

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : 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°	33.44	kJ/mol	Joback Calculated Property
logPoct/wat	2.161		Crippen Calculated Property
McVol	164.500	ml/mol	McGowan Calculated Property
Inp	[1582.00; 1662.00]
Inp	1633.00		NIST
Inp	1644.00		NIST
Inp	1613.00		NIST
Inp	1619.00		NIST
Inp	1625.00		NIST
Inp	Outlier 1589.00		NIST
Inp	1622.00		NIST
Inp	1615.00		NIST
Inp	1621.00		NIST
Inp	1622.00		NIST
Inp	1625.00		NIST
Inp	1620.00		NIST
Inp	1620.00		NIST
Inp	1622.00		NIST
Inp	Outlier 1662.00		NIST
Inp	1620.00		NIST
Inp	Outlier 1586.00		NIST
Inp	1608.00		NIST
Inp	1625.00		NIST
Inp	1611.00		NIST
Inp	1603.00		NIST
Inp	1634.00		NIST
Inp	1620.00		NIST
Inp	1625.00		NIST
Inp	1620.00		NIST
Inp	1620.00		NIST
Inp	1602.00		NIST
Inp	1624.00		NIST
Inp	Outlier 1582.00		NIST
Inp	1628.00		NIST
Inp	1620.00		NIST
Inp	1608.00		NIST
Inp	1625.00		NIST
Inp	1622.00		NIST
Inp	1597.00		NIST
Inp	1595.00		NIST
Inp	1624.00		NIST
Inp	1628.00		NIST
Inp	1620.00		NIST
Inp	1631.00		NIST
Inp	1612.00		NIST
Inp	1610.00		NIST
Inp	1622.00		NIST
Inp	1595.00		NIST
Inp	1621.00		NIST
Inp	1625.00		NIST
Inp	1620.00		NIST
Inp	1603.00		NIST
Inp	1595.00		NIST
Inp	1633.00		NIST
Inp	1619.00		NIST
Inp	1621.00		NIST
Ip	[2305.00; 2384.00]
Ip	2327.00		NIST
Ip	2305.00		NIST
Ip	2310.00		NIST
Ip	2351.00		NIST
Ip	2338.00		NIST
Ip	2310.00		NIST
Ip	2380.00		NIST
Ip	2384.00		NIST
Ip	2384.00		NIST
Ip	2370.00		NIST
Ip	2384.00		NIST
Ip	2305.00		NIST
Ip	2380.00		NIST
Ip	2327.00		NIST
Tboil	563.50	K	Relay (1.0) Calculated Property
Tfus	302.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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, 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	[243.01; 528.34]	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			4.17410e+01
Coefficient B			8.51940e-01
Coefficient C			-4.40740e-04
Coefficient D			7.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.01	J/mol×K	273.00	Calculated Property
Cp,gas	291.31	J/mol×K	353.78	Calculated Property
Cp,gas	334.91	J/mol×K	434.56	Calculated Property
Cp,gas	374.05	J/mol×K	515.33	Calculated Property
Cp,gas	408.95	J/mol×K	596.11	Calculated Property
Cp,gas	439.86	J/mol×K	676.89	Calculated Property
Cp,gas	467.01	J/mol×K	757.67	Calculated Property
Cp,gas	490.65	J/mol×K	838.44	Calculated Property
Cp,gas	511.02	J/mol×K	919.22	Calculated Property
Cp,gas	528.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0043507; 0.0003143]	Pa×s	[302.65; 589.82]	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			-1.08342e+01
Coefficient B			1.63335e+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.			302.65
Temperature range, max.			589.82
η	0.0043507	Pa×s	302.65	Calculated Property
η	0.0026003	Pa×s	334.56	Calculated Property
η	0.0016998	Pa×s	366.47	Calculated Property
η	0.0011895	Pa×s	398.37	Calculated Property
η	0.0008777	Pa×s	430.28	Calculated Property
η	0.0006753	Pa×s	462.19	Calculated Property
η	0.0005375	Pa×s	494.10	Calculated Property
η	0.0004399	Pa×s	526.01	Calculated Property
η	0.0003683	Pa×s	557.92	Calculated Property
η	0.0003143	Pa×s	589.82	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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