Chemical Properties of 1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (CAS 607-91-0)

InChI

InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3

InChI Key

BNWJOHGLIBDBOB-UHFFFAOYSA-N

Formula

C11H12O3

SMILES

C=CCc1cc(OC)c2c(c1)OCO2

Molecular Weight¹

192.21

CAS

607-91-0

Other Names

• 4-Methoxy-6-(2-propenyl)-1,3-benzodioxole
• 5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene
• 6-Allyl-4-methoxy-1,3-benzodioxole
• Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-
• Myristicin
• Myristicine

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	4.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-245.90	kJ/mol	Joback Calculated Property
ΔfusH°	30.05	kJ/mol	Joback Calculated Property
ΔvapH°	55.32	kJ/mol	Joback Calculated Property
log10WS	-2.88		Crippen Calculated Property
logPoct/wat	2.152		Crippen Calculated Property
McVol	144.540	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Inp	[1475.00; 1566.00]
Inp	1520.00		NIST
Inp	1509.00		NIST
Inp	1517.00		NIST
Inp	1520.00		NIST
Inp	1482.00		NIST
Inp	1484.00		NIST
Inp	1500.00		NIST
Inp	1526.00		NIST
Inp	1520.00		NIST
Inp	1507.00		NIST
Inp	1516.00		NIST
Inp	1519.00		NIST
Inp	1523.00		NIST
Inp	1516.00		NIST
Inp	1522.00		NIST
Inp	1525.20		NIST
Inp	1519.00		NIST
Inp	1519.00		NIST
Inp	Outlier 1566.00		NIST
Inp	1516.00		NIST
Inp	1516.00		NIST
Inp	1492.00		NIST
Inp	1519.00		NIST
Inp	1509.00		NIST
Inp	1501.00		NIST
Inp	1527.00		NIST
Inp	1500.00		NIST
Inp	1524.00		NIST
Inp	1519.00		NIST
Inp	1523.00		NIST
Inp	1533.00		NIST
Inp	1519.00		NIST
Inp	1527.00		NIST
Inp	1511.00		NIST
Inp	Outlier 1563.00		NIST
Inp	1519.00		NIST
Inp	Outlier 1565.00		NIST
Inp	1518.00		NIST
Inp	1519.00		NIST
Inp	Outlier 1475.00		NIST
Inp	1494.00		NIST
Inp	1514.00		NIST
Inp	1490.00		NIST
Inp	1498.00		NIST
Inp	1498.00		NIST
Inp	1519.00		NIST
Inp	1514.00		NIST
Inp	1500.00		NIST
Inp	1482.00		NIST
Inp	1525.00		NIST
Inp	1502.00		NIST
Inp	1523.00		NIST
Inp	1491.00		NIST
Inp	1478.00		NIST
Inp	1523.00		NIST
Inp	1532.00		NIST
Inp	1529.00		NIST
Inp	1515.00		NIST
Inp	1491.00		NIST
Inp	1526.00		NIST
Inp	1483.00		NIST
Inp	1493.00		NIST
Inp	1532.00		NIST
Inp	1526.00		NIST
Inp	1519.00		NIST
Inp	1519.00		NIST
Inp	1511.00		NIST
Inp	1520.00		NIST
Inp	1528.00		NIST
Inp	1493.00		NIST
Inp	1493.00		NIST
Inp	1493.00		NIST
Inp	1533.00		NIST
Inp	1493.00		NIST
Inp	1520.00		NIST
Inp	1484.00		NIST
Inp	1516.00		NIST
Inp	1501.00		NIST
Inp	1523.00		NIST
Inp	Outlier 1563.00		NIST
Inp	Outlier 1475.00		NIST
Inp	1498.00		NIST
Inp	1525.00		NIST
Inp	1526.00		NIST
I	[2225.00; 2296.00]
I	2272.00		NIST
I	2225.00		NIST
I	2225.00		NIST
I	2247.00		NIST
I	2262.00		NIST
I	2262.00		NIST
I	2257.00		NIST
I	2246.00		NIST
I	2258.00		NIST
I	2256.00		NIST
I	2289.00		NIST
I	2286.00		NIST
I	2296.00		NIST
I	2296.00		NIST
I	2296.00		NIST
I	2296.00		NIST
Tboil	577.11	K	Joback Calculated Property
Tc	797.56	K	Joback Calculated Property
Tfus	373.50	K	Joback Calculated Property
Vc	0.542	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.04; 418.05]	J/mol×K	[577.11; 797.56]
Cp,gas	350.04	J/mol×K	577.11	Joback Calculated Property
Cp,gas	363.26	J/mol×K	613.85	Joback Calculated Property
Cp,gas	375.67	J/mol×K	650.59	Joback Calculated Property
Cp,gas	387.31	J/mol×K	687.33	Joback Calculated Property
Cp,gas	398.23	J/mol×K	724.07	Joback Calculated Property
Cp,gas	408.46	J/mol×K	760.81	Joback Calculated Property
Cp,gas	418.05	J/mol×K	797.56	Joback Calculated Property
η	[0.0003548; 0.0014201]	Pa×s	[373.50; 577.11]
η	0.0014201	Pa×s	373.50	Joback Calculated Property
η	0.0010235	Pa×s	407.44	Joback Calculated Property
η	0.0007758	Pa×s	441.37	Joback Calculated Property
η	0.0006118	Pa×s	475.31	Joback Calculated Property
η	0.0004980	Pa×s	509.24	Joback Calculated Property
η	0.0004159	Pa×s	543.17	Joback Calculated Property
η	0.0003548	Pa×s	577.11	Joback Calculated Property
ΔvapH	61.20	kJ/mol	460.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[414.96; 579.98]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.76626e+01
Coefficient B			-7.04896e+03
Coefficient C			-9.26200e+00
Temperature range, min.			414.96
Temperature range, max.			579.98
Pvap	1.33	kPa	414.96	Calculated Property
Pvap	2.83	kPa	433.30	Calculated Property
Pvap	5.63	kPa	451.63	Calculated Property
Pvap	10.61	kPa	469.97	Calculated Property
Pvap	19.06	kPa	488.30	Calculated Property
Pvap	32.80	kPa	506.64	Calculated Property
Pvap	54.28	kPa	524.97	Calculated Property
Pvap	86.79	kPa	543.31	Calculated Property
Pvap	134.50	kPa	561.64	Calculated Property
Pvap	202.67	kPa	579.98	Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.