Chemical Properties of 1-(Prop-2-ynyloxy)-2-(prop-2-ynyl)-4,5-methylenedioxybenzene

InChI

InChI=1S/C13H14O3/c1-3-5-10-7-12-13(16-9-15-12)8-11(10)14-6-4-2/h3-4,7-8H,1-2,5-6,9H2

InChI Key

UITAOVXQEWVMGA-UHFFFAOYSA-N

Formula

C13H14O3

SMILES

C=CCOc1cc2c(cc1CC=C)OCO2

Molecular Weight¹

218.25

Other Names

• 5-Allyl-6-(allyloxy)-1,3-benzodioxole

• 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.
• 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°	33.95	kJ/mol	Joback Calculated Property
logPoct/wat	2.709		Crippen Calculated Property
McVol	168.420	ml/mol	McGowan Calculated Property
Inp	[1705.00; 1705.00]
Inp	1705.00		NIST
Inp	1705.00		NIST
Inp	1705.00		NIST
Tboil	569.50	K	Relay (1.0) Calculated Property
Tfus	298.25	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, 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	[236.46; 535.96]	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			-1.95800e+00
Coefficient B			1.04960e+00
Coefficient C			-6.96080e-04
Coefficient D			1.84400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	236.46	J/mol×K	273.00	Calculated Property
Cp,gas	290.41	J/mol×K	353.78	Calculated Property
Cp,gas	337.84	J/mol×K	434.56	Calculated Property
Cp,gas	379.32	J/mol×K	515.33	Calculated Property
Cp,gas	415.43	J/mol×K	596.11	Calculated Property
Cp,gas	446.76	J/mol×K	676.89	Calculated Property
Cp,gas	473.90	J/mol×K	757.67	Calculated Property
Cp,gas	497.43	J/mol×K	838.44	Calculated Property
Cp,gas	517.92	J/mol×K	919.22	Calculated Property
Cp,gas	535.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013798; 0.0003686]	Pa×s	[394.28; 585.88]	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			-1.06223e+01
Coefficient B			1.59152e+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.			394.28
Temperature range, max.			585.88
η	0.0013798	Pa×s	394.28	Calculated Property
η	0.0011220	Pa×s	415.57	Calculated Property
η	0.0009310	Pa×s	436.86	Calculated Property
η	0.0007860	Pa×s	458.15	Calculated Property
η	0.0006737	Pa×s	479.44	Calculated Property
η	0.0005850	Pa×s	500.73	Calculated Property
η	0.0005139	Pa×s	522.01	Calculated Property
η	0.0004560	Pa×s	543.30	Calculated Property
η	0.0004083	Pa×s	564.59	Calculated Property
η	0.0003686	Pa×s	585.88	Calculated Property

Similar Compounds

Find more compounds similar to 1-(Prop-2-ynyloxy)-2-(prop-2-ynyl)-4,5-methylenedioxybenzene.

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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