Chemical Properties of Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (CAS 487-11-6)

InChI

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

InChI Key

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Formula

C12H16O3

SMILES

C=CCc1cc(OC)c(OC)c(OC)c1

Molecular Weight¹

208.25

CAS

487-11-6

Other Names

• 1,2,3-Trimethoxy-5-(2-propenyl)-benzene
• 1,2,3-Trimethoxy-5-allylbenzene
• 1,2,3-trimethoxy-5-allylbenzene (elemicin)
• 3,4,5-Trimethoxyallylbenzene
• 4-Allyl-1,2,6-trimethoxybenzene
• 5-Allyl-1,2,3-trimethoxybenzene
• Benzene, 5-(2-propenyl)-1,2,3-trimethoxy
• Benzene, 5-allyl-1,2,3-trimethoxy-
• Elemicin
• Elemicine

• 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 standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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.
• 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°	21.99	kJ/mol	Joback Calculated Property
ΔvapH°	74.04	kJ/mol	Relay (1.0) Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-2.75		Relay (1.0) Calculated Property
logPoct/wat	2.441		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Inp	[1512.00; 1566.00]
Inp	1521.00		NIST
Inp	1552.00		NIST
Inp	1522.00		NIST
Inp	1524.00		NIST
Inp	1554.00		NIST
Inp	1554.00		NIST
Inp	1554.00		NIST
Inp	1554.00		NIST
Inp	1560.00		NIST
Inp	1558.00		NIST
Inp	1556.00		NIST
Inp	1531.00		NIST
Inp	1516.00		NIST
Inp	1554.00		NIST
Inp	1554.00		NIST
Inp	1550.00		NIST
Inp	1559.60		NIST
Inp	1531.00		NIST
Inp	1556.00		NIST
Inp	1518.00		NIST
Inp	1545.00		NIST
Inp	1555.00		NIST
Inp	1527.00		NIST
Inp	1518.00		NIST
Inp	1553.00		NIST
Inp	1512.00		NIST
Inp	1521.00		NIST
Inp	1558.30		NIST
Inp	1554.00		NIST
Inp	1559.00		NIST
Inp	1565.00		NIST
Inp	1543.00		NIST
Inp	1566.00		NIST
Inp	1553.00		NIST
Inp	1547.00		NIST
Inp	1548.00		NIST
Inp	1560.00		NIST
Inp	1557.00		NIST
Inp	1562.00		NIST
Inp	1512.00		NIST
Inp	1546.00		NIST
Inp	1554.00		NIST
Inp	1552.00		NIST
Inp	1554.00		NIST
Inp	1552.00		NIST
Inp	1552.00		NIST
Inp	1559.00		NIST
Inp	1512.00		NIST
Inp	1555.00		NIST
Inp	1520.00		NIST
Inp	1512.00		NIST
Inp	1531.00		NIST
Inp	1552.00		NIST
Inp	1554.00		NIST
Inp	1546.00		NIST
Inp	1545.00		NIST
Inp	1515.00		NIST
Inp	1516.00		NIST
Inp	1516.00		NIST
Inp	1517.00		NIST
Inp	1526.00		NIST
Inp	1517.00		NIST
Inp	1560.00		NIST
Inp	1540.00		NIST
Inp	1514.00		NIST
Inp	1558.00		NIST
Inp	1512.00		NIST
Inp	1515.00		NIST
Inp	1519.00		NIST
Inp	1530.00		NIST
Inp	1530.00		NIST
Inp	1531.00		NIST
Inp	1554.00		NIST
Inp	1552.00		NIST
Inp	1554.00		NIST
Inp	1560.00		NIST
Inp	1550.00		NIST
Inp	1556.00		NIST
Inp	1521.00		NIST
Inp	1525.00		NIST
Inp	1514.00		NIST
Inp	1551.00		NIST
Inp	1559.00		NIST
Inp	1533.00		NIST
Inp	1514.00		NIST
Inp	1529.00		NIST
Inp	1518.00		NIST
Inp	1562.00		NIST
Inp	1525.00		NIST
Inp	1525.00		NIST
Inp	1525.00		NIST
Inp	1554.00		NIST
Inp	1518.00		NIST
Inp	1553.00		NIST
Inp	1566.00		NIST
Inp	1557.00		NIST
Inp	1552.00		NIST
Inp	1512.00		NIST
Inp	1516.00		NIST
Inp	1560.00		NIST
Inp	1515.00		NIST
Ip	[2202.00; 2264.00]
Ip	2221.00		NIST
Ip	2232.00		NIST
Ip	2202.00		NIST
Ip	2202.00		NIST
Ip	2260.00		NIST
Ip	2219.00		NIST
Ip	2228.00		NIST
Ip	2228.00		NIST
Ip	2215.00		NIST
Ip	2229.00		NIST
Ip	2226.00		NIST
Ip	Outlier 2264.00		NIST
Ip	2215.00		NIST
Ip	2228.00		NIST
Ip	2221.00		NIST
Ip	2239.00		NIST
Ip	2242.00		NIST
Ip	2245.00		NIST
Ip	2245.00		NIST
Ip	2245.00		NIST
Ip	2245.00		NIST
Ip	2245.00		NIST
Ip	2214.00		NIST
Ip	2245.00		NIST
Ip	2246.00		NIST
Ip	2245.00		NIST
Ip	2214.00		NIST
Ip	2229.00		NIST
Ip	2221.00		NIST
Tboil	551.10	K	Relay (1.0) Calculated Property
Tfus	309.05	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[246.85; 537.76]	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			7.44810e+01
Coefficient B			6.76860e-01
Coefficient C			-1.48980e-04
Coefficient D			-6.46000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	246.85	J/mol×K	273.00	Calculated Property
Cp,gas	292.43	J/mol×K	353.78	Calculated Property
Cp,gas	335.18	J/mol×K	434.56	Calculated Property
Cp,gas	374.88	J/mol×K	515.33	Calculated Property
Cp,gas	411.34	J/mol×K	596.11	Calculated Property
Cp,gas	444.35	J/mol×K	676.89	Calculated Property
Cp,gas	473.69	J/mol×K	757.67	Calculated Property
Cp,gas	499.18	J/mol×K	838.44	Calculated Property
Cp,gas	520.61	J/mol×K	919.22	Calculated Property
Cp,gas	537.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006532; 0.0001298]	Pa×s	[353.91; 546.74]	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			-1.19142e+01
Coefficient B			1.62111e+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.			353.91
Temperature range, max.			546.74
η	0.0006532	Pa×s	353.91	Calculated Property
η	0.0005029	Pa×s	375.34	Calculated Property
η	0.0003983	Pa×s	396.76	Calculated Property
η	0.0003230	Pa×s	418.19	Calculated Property
η	0.0002674	Pa×s	439.61	Calculated Property
η	0.0002253	Pa×s	461.04	Calculated Property
η	0.0001927	Pa×s	482.46	Calculated Property
η	0.0001671	Pa×s	503.89	Calculated Property
η	0.0001465	Pa×s	525.32	Calculated Property
η	0.0001298	Pa×s	546.74	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-.

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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