Chemical Properties of Apiol (CAS 523-80-8)

InChI

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

InChI Key

QQRSPHJOOXUALR-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

C=CCc1cc(OC)c2c(c1OC)OCO2

Molecular Weight¹

222.24

CAS

523-80-8

Other Names

• 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propen-1-yl)-
• 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)-
• 1-Allyl-2,5-dimethoxy-3,4-(methylenedioxy)benzene
• 4,7-Dimethoxy-5-(2-propen-1-yl)-1,3-benzodioxole (apiol)
• 4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole
• 5-allyl-4,7-dimethoxy-1,3-benzodioxole
• Apiole
• Apioline
• Benzene, 1-allyl-2,5-dimethoxy-3,4-(methylenedioxy)-
• NSC 9070
• Parsley apiole
• Parsley camphor

• 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 a given temperature (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	[1642.00; 1696.00]
Inp	1674.00		NIST
Inp	1685.00		NIST
Inp	1682.00		NIST
Inp	1682.00		NIST
Inp	1681.00		NIST
Inp	1691.00		NIST
Inp	1687.00		NIST
Inp	1682.00		NIST
Inp	1682.00		NIST
Inp	1681.00		NIST
Inp	Outlier 1651.00		NIST
Inp	1689.00		NIST
Inp	1676.00		NIST
Inp	Outlier 1645.00		NIST
Inp	Outlier 1642.00		NIST
Inp	1687.00		NIST
Inp	1675.00		NIST
Inp	1682.00		NIST
Inp	1696.00		NIST
Inp	1682.00		NIST
Inp	1671.00		NIST
Inp	1676.00		NIST
Inp	1679.00		NIST
Inp	1682.00		NIST
Inp	1682.00		NIST
Inp	1679.00		NIST
Inp	1691.00		NIST
Inp	Outlier 1651.00		NIST
Inp	1687.00		NIST
Inp	1681.00		NIST
Ip	[2431.00; 2460.00]
Ip	2431.00		NIST
Ip	2460.00		NIST
Ip	2431.00		NIST
Tboil	563.47	K	Relay (1.0) Calculated Property
Tfus	[302.40; 302.65]	K
Tfus	302.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	302.40 ± 0.05	K	NIST

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.

Temperature Dependent Properties

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	[0.0043604; 0.0003143]	Pa×s	[302.52; 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.			302.52
Temperature range, max.			589.82
η	0.0043604	Pa×s	302.52	Calculated Property
η	0.0026045	Pa×s	334.45	Calculated Property
η	0.0017019	Pa×s	366.37	Calculated Property
η	0.0011905	Pa×s	398.29	Calculated Property
η	0.0008782	Pa×s	430.21	Calculated Property
η	0.0006756	Pa×s	462.14	Calculated Property
η	0.0005377	Pa×s	494.06	Calculated Property
η	0.0004399	Pa×s	525.98	Calculated Property
η	0.0003683	Pa×s	557.90	Calculated Property
η	0.0003143	Pa×s	589.82	Calculated Property

Similar Compounds

Find more compounds similar to Apiol.

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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