Chemical Properties of Benzene, 1-methoxy-4-(2-propenyl)- (CAS 140-67-0)

InChI

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

InChI Key

ZFMSMUAANRJZFM-UHFFFAOYSA-N

Formula

C10H12O

SMILES

C=CCc1ccc(OC)cc1

Molecular Weight¹

148.21

CAS

140-67-0

Other Names

• 1-allyl-4-methoxybenzene
• 1-methoxy-4-(2-propenyl)benzene
• 1-methoxy-4-prop-2-enylbenzene
• 3-(p-methoxyphenyl)propene
• 4-Allyl-1-methoxybenzene
• 4-Allylmethoxybenzene
• 4-allylanisole
• 4-methoxyallylbenzene
• Benzene, 1-methoxy, 4-prop-2-enyl
• Benzene, 1-methoxy-4-(2-propen-1-yl)-
• Chavicol methyl ether
• Chavicol, methyl-
• Chavicyl methyl ether
• Esdragol
• Esdragole
• Esdragon
• Estragol
• Estragol (Methylchavicol)
• Ether, p-allylphenyl methyl
• Methyl chavicole
• NCI-C60946
• NSC 404113
• Tarragon
• anisole, p-allyl-
• chavicol, O-methyl-
• estragole
• isoanethole
• methyl chavicol
• methyl chavicole (estragole)
• p-Allylanisole
• p-Allylmethoxybenzene
• p-Methoxyallylbenzene
• p-allylphenyl methyl ether
• para-Allylanisole
• para-Allylanisole (estragole)

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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°	15.22	kJ/mol	Joback Calculated Property
ΔvapH°	56.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	NIST
log10WS	[-2.92; -2.92]
log10WS	-2.92		Aq. Solubility Prediction
log10WS	-2.92		Estimated Solubility
logPoct/wat	2.424		Crippen Calculated Property
McVol	129.570	ml/mol	McGowan Calculated Property
Inp	[1158.00; 1208.00]
Inp	1180.70		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1201.00		NIST
Inp	1199.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1181.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1179.00		NIST
Inp	Outlier 1158.00		NIST
Inp	Outlier 1158.00		NIST
Inp	1185.00		NIST
Inp	1192.00		NIST
Inp	1178.00		NIST
Inp	1170.00		NIST
Inp	1201.00		NIST
Inp	1195.00		NIST
Inp	1177.00		NIST
Inp	1186.00		NIST
Inp	1198.00		NIST
Inp	1195.00		NIST
Inp	1198.00		NIST
Inp	1196.00		NIST
Inp	1175.00		NIST
Inp	Outlier 1158.00		NIST
Inp	1197.00		NIST
Inp	1195.00		NIST
Inp	1196.00		NIST
Inp	1196.00		NIST
Inp	1175.00		NIST
Inp	1200.00		NIST
Inp	1203.00		NIST
Inp	1173.00		NIST
Inp	1176.00		NIST
Inp	1197.00		NIST
Inp	1199.00		NIST
Inp	1197.00		NIST
Inp	1195.00		NIST
Inp	1199.00		NIST
Inp	1195.00		NIST
Inp	1176.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1174.00		NIST
Inp	1172.00		NIST
Inp	1174.40		NIST
Inp	1185.80		NIST
Inp	1172.00		NIST
Inp	1177.00		NIST
Inp	1180.00		NIST
Inp	1198.00		NIST
Inp	1188.00		NIST
Inp	1198.00		NIST
Inp	1196.00		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1175.00		NIST
Inp	1200.00		NIST
Inp	1200.00		NIST
Inp	1199.00		NIST
Inp	1175.00		NIST
Inp	1196.00		NIST
Inp	1206.00		NIST
Inp	1196.00		NIST
Inp	1198.00		NIST
Inp	1193.00		NIST
Inp	1195.00		NIST
Inp	1190.00		NIST
Inp	1178.00		NIST
Inp	1196.00		NIST
Inp	1200.00		NIST
Inp	1193.00		NIST
Inp	1195.00		NIST
Inp	1208.00		NIST
Inp	1197.00		NIST
Inp	1203.00		NIST
Inp	1176.00		NIST
Inp	1192.00		NIST
Inp	1180.00		NIST
Inp	1197.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1195.00		NIST
Inp	1196.00		NIST
Inp	1186.00		NIST
Inp	1195.00		NIST
Inp	1169.00		NIST
Inp	1171.00		NIST
Inp	1171.00		NIST
Inp	1173.00		NIST
Inp	1195.00		NIST
Inp	1203.00		NIST
Inp	1206.00		NIST
Inp	1182.00		NIST
Inp	1180.00		NIST
Inp	1185.00		NIST
Inp	1196.00		NIST
Inp	1204.00		NIST
Inp	1192.00		NIST
Inp	1176.00		NIST
Inp	1175.00		NIST
Inp	1192.00		NIST
Inp	1175.00		NIST
Inp	1179.00		NIST
Inp	1181.00		NIST
Inp	1188.00		NIST
Inp	1175.00		NIST
Inp	1168.00		NIST
Inp	1168.00		NIST
Inp	1168.00		NIST
Inp	1170.00		NIST
Inp	1174.00		NIST
Inp	1176.00		NIST
Inp	1180.00		NIST
Inp	Outlier 1163.00		NIST
Inp	1169.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1169.00		NIST
Inp	1206.00		NIST
Inp	1208.00		NIST
Inp	1196.00		NIST
Inp	1196.00		NIST
Inp	1196.00		NIST
Inp	1200.00		NIST
Inp	1196.00		NIST
Inp	1180.00		NIST
Inp	1196.00		NIST
Inp	1172.00		NIST
Inp	1187.00		NIST
Inp	Outlier 1163.00		NIST
Inp	1180.00		NIST
Inp	1198.00		NIST
Inp	1178.00		NIST
Inp	1181.00		NIST
Inp	1183.00		NIST
Inp	Outlier 1163.00		NIST
Inp	1206.00		NIST
Inp	1200.00		NIST
Inp	1187.00		NIST
Inp	1181.00		NIST
Inp	1196.00		NIST
Inp	1199.00		NIST
Inp	1195.00		NIST
Inp	1185.00		NIST
Inp	1180.70		NIST
Inp	1175.00		NIST
Inp	1193.00		NIST
Inp	1176.00		NIST
Inp	1188.00		NIST
Inp	1170.00		NIST
Inp	1178.00		NIST
Ip	[1624.00; 1701.00]
Ip	Outlier 1701.00		NIST
Ip	1676.00		NIST
Ip	1685.00		NIST
Ip	1661.00		NIST
Ip	Outlier 1632.00		NIST
Ip	1671.00		NIST
Ip	1670.00		NIST
Ip	1657.00		NIST
Ip	1677.00		NIST
Ip	1662.00		NIST
Ip	1677.00		NIST
Ip	1666.00		NIST
Ip	1650.00		NIST
Ip	1656.00		NIST
Ip	1680.00		NIST
Ip	1680.00		NIST
Ip	1661.00		NIST
Ip	1655.00		NIST
Ip	Outlier 1624.00		NIST
Ip	Outlier 1626.00		NIST
Ip	1685.00		NIST
Ip	1691.00		NIST
Ip	1683.00		NIST
Ip	1676.00		NIST
Ip	1671.00		NIST
Ip	1661.00		NIST
Ip	1680.00		NIST
Ip	1691.00		NIST
Ip	1688.00		NIST
Ip	1660.00		NIST
Ip	1656.00		NIST
Ip	1656.00		NIST
Ip	1656.00		NIST
Ip	1656.00		NIST
Ip	1657.00		NIST
Ip	1678.00		NIST
Ip	1682.00		NIST
Ip	1670.00		NIST
Ip	1674.00		NIST
Ip	1662.00		NIST
Ip	1649.00		NIST
Ip	1683.00		NIST
Ip	1669.00		NIST
Ip	1679.00		NIST
Ip	1652.00		NIST
Ip	1687.00		NIST
Ip	1679.00		NIST
Ip	1652.00		NIST
Tboil	[488.65; 493.00]	K
Tboil	488.70	K	NIST
Tboil	493.00	K	NIST
Tboil	488.65 ± 3.00	K	NIST
Tc	689.53	K	Relay (1.0) Calculated Property
Tfus	244.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	56.30	kJ/mol	406.50	NIST
Pvap	[3.78e-03; 0.13]	kPa	[279.10; 323.20]
Pvap	3.78e-03	kPa	279.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	5.83e-03	kPa	284.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	9.12e-03	kPa	288.90	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.01	kPa	293.80	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.02	kPa	298.80	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.03	kPa	303.70	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.05	kPa	308.80	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.07	kPa	313.70	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.09	kPa	318.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.13	kPa	323.20	Vaporization thermodynamics of compounds modeling lignin structural units

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.51; 403.66]	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			-3.29900e+00
Coefficient B			7.32220e-01
Coefficient C			-3.96260e-04
Coefficient D			7.10000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.51	J/mol×K	273.00	Calculated Property
Cp,gas	209.29	J/mol×K	353.78	Calculated Property
Cp,gas	245.89	J/mol×K	434.56	Calculated Property
Cp,gas	278.52	J/mol×K	515.33	Calculated Property
Cp,gas	307.41	J/mol×K	596.11	Calculated Property
Cp,gas	332.79	J/mol×K	676.89	Calculated Property
Cp,gas	354.88	J/mol×K	757.67	Calculated Property
Cp,gas	373.91	J/mol×K	838.44	Calculated Property
Cp,gas	390.09	J/mol×K	919.22	Calculated Property
Cp,gas	403.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017608; 0.0001856]	Pa×s	[261.87; 481.69]	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			-1.12724e+01
Coefficient B			1.29113e+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.			261.87
Temperature range, max.			481.69
η	0.0017608	Pa×s	261.87	Calculated Property
η	0.0011562	Pa×s	286.29	Calculated Property
η	0.0008111	Pa×s	310.72	Calculated Property
η	0.0005992	Pa×s	335.14	Calculated Property
η	0.0004612	Pa×s	359.57	Calculated Property
η	0.0003671	Pa×s	383.99	Calculated Property
η	0.0003002	Pa×s	408.41	Calculated Property
η	0.0002511	Pa×s	432.84	Calculated Property
η	0.0002142	Pa×s	457.26	Calculated Property
η	0.0001856	Pa×s	481.69	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[367.09; 517.27]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60453e+01
Coefficient B			-5.05630e+03
Coefficient C			-4.62110e+01
Temperature range, min.			367.09
Temperature range, max.			517.27
Pvap	1.33	kPa	367.09	Calculated Property
Pvap	2.91	kPa	383.78	Calculated Property
Pvap	5.88	kPa	400.46	Calculated Property
Pvap	11.18	kPa	417.15	Calculated Property
Pvap	20.11	kPa	433.84	Calculated Property
Pvap	34.44	kPa	450.52	Calculated Property
Pvap	56.54	kPa	467.21	Calculated Property
Pvap	89.38	kPa	483.90	Calculated Property
Pvap	136.62	kPa	500.58	Calculated Property
Pvap	202.63	kPa	517.27	Calculated Property
Pvap	[0.13; 100.62]	kPa	[325.80; 488.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62054e+01
Coefficient B			-5.17331e+03
Coefficient C			-4.17990e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			325.80
Temperature range, max.			488.00
Pvap	0.13	kPa	325.80	Calculated Property
Pvap	0.40	kPa	343.82	Calculated Property
Pvap	1.04	kPa	361.84	Calculated Property
Pvap	2.47	kPa	379.87	Calculated Property
Pvap	5.35	kPa	397.89	Calculated Property
Pvap	10.77	kPa	415.91	Calculated Property
Pvap	20.34	kPa	433.93	Calculated Property
Pvap	36.32	kPa	451.96	Calculated Property
Pvap	61.76	kPa	469.98	Calculated Property
Pvap	100.62	kPa	488.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-methoxy-4-(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
• Vaporization thermodynamics of compounds modeling lignin structural units
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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