Chemical Properties of Estragole (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

148.20

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-Allylanisole
• 4-Allylmethoxybenzene
• 4-Methoxyallylbenzene
• Anisole, p-allyl-
• Benzene, 1-methoxy, 4-prop-2-enyl
• Benzene, 1-methoxy-4-(2-propen-1-yl)-
• Benzene, 1-methoxy-4-(2-propenyl)-
• Chavicol methyl ether
• Chavicol, O-methyl-
• Chavicol, methyl-
• Chavicyl methyl ether
• Esdragol
• Esdragole
• Esdragon
• Estragol
• Estragol (Methylchavicol)
• Ether, p-allylphenyl methyl
• Isoanethole
• Methyl chavicol
• Methyl chavicole
• NCI-C60946
• NSC 404113
• Tarragon
• methyl chavicole (estragole)
• p-Allylanisole
• p-Allylmethoxybenzene
• p-Allylphenyl methyl ether
• p-Methoxyallylbenzene
• para-Allylanisole
• para-Allylanisole (estragole)

• ω : Acentric Factor.
• 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).
• 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_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
ω	0.4150		Relay (1.0) Calculated Property
ΔfG°	118.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-18.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.22	kJ/mol	Joback Calculated Property
ΔvapH°	55.71	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
Pc	2963.34	kPa	Joback 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	1178.00		NIST
Inp	1175.00		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1193.00		NIST
Inp	1176.00		NIST
Inp	1185.00		NIST
Inp	1188.00		NIST
Inp	1170.00		NIST
Inp	1180.70		NIST
I	[1624.00; 1701.00]
I	Outlier 1701.00		NIST
I	1676.00		NIST
I	1685.00		NIST
I	1661.00		NIST
I	Outlier 1632.00		NIST
I	1671.00		NIST
I	1670.00		NIST
I	1657.00		NIST
I	1677.00		NIST
I	1662.00		NIST
I	1677.00		NIST
I	1666.00		NIST
I	1650.00		NIST
I	1656.00		NIST
I	1680.00		NIST
I	1680.00		NIST
I	1661.00		NIST
I	1655.00		NIST
I	Outlier 1624.00		NIST
I	Outlier 1626.00		NIST
I	1685.00		NIST
I	1691.00		NIST
I	1683.00		NIST
I	1676.00		NIST
I	1671.00		NIST
I	1661.00		NIST
I	1680.00		NIST
I	1691.00		NIST
I	1688.00		NIST
I	1660.00		NIST
I	1656.00		NIST
I	1656.00		NIST
I	1656.00		NIST
I	1656.00		NIST
I	1657.00		NIST
I	1678.00		NIST
I	1682.00		NIST
I	1670.00		NIST
I	1674.00		NIST
I	1662.00		NIST
I	1649.00		NIST
I	1683.00		NIST
I	1669.00		NIST
I	1679.00		NIST
I	1652.00		NIST
I	1687.00		NIST
I	1679.00		NIST
I	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	686.92	K	Relay (1.0) Calculated Property
Tfus	248.79	K	Relay (1.0) Calculated Property
Vc	0.459	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[264.30; 335.98]	J/mol×K	[478.96; 687.84]
Cp,gas	264.30	J/mol×K	478.96	Joback Calculated Property
Cp,gas	277.93	J/mol×K	513.77	Joback Calculated Property
Cp,gas	290.86	J/mol×K	548.59	Joback Calculated Property
Cp,gas	303.11	J/mol×K	583.40	Joback Calculated Property
Cp,gas	314.70	J/mol×K	618.21	Joback Calculated Property
Cp,gas	325.65	J/mol×K	653.02	Joback Calculated Property
Cp,gas	335.98	J/mol×K	687.84	Joback Calculated Property
η	[0.0001884; 0.0017608]	Pa×s	[261.87; 478.96]
η	0.0017608	Pa×s	261.87	Joback Calculated Property
η	0.0009678	Pa×s	298.05	Joback Calculated Property
η	0.0006055	Pa×s	334.23	Joback Calculated Property
η	0.0004152	Pa×s	370.41	Joback Calculated Property
η	0.0003045	Pa×s	406.60	Joback Calculated Property
η	0.0002349	Pa×s	442.78	Joback Calculated Property
η	0.0001884	Pa×s	478.96	Joback Calculated Property
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
Pvap	[1.33; 202.63]	kPa	[367.09; 517.27]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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

Similar Compounds

Find more compounds similar to Estragole.

Sources

• Cheméo Relay (1.0)
• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.