Chemical Properties of Anethole (CAS 104-46-1)

InChI

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

InChI Key

RUVINXPYWBROJD-UHFFFAOYSA-N

Formula

C10H12O

SMILES

CC=Cc1ccc(OC)cc1

Molecular Weight¹

148.20

CAS

104-46-1

Other Names

• 1-(p-Methoxyphenyl)propene
• 1-Methoxy-4-(1-propenyl)benzene
• 1-Methoxy-4-propenylbenzene
• 1-Propene, 1-(4-methoxyphenyl)-
• 4-(1-Propenyl)anisole
• 4-Methoxy-1-propenylbenzene
• 4-Methoxypropenylbenzene
• 4-Propenylanisole
• Anethol
• Anise camphor
• Aniskampfer
• Anisole, p-propenyl-
• Benzene, 1-methoxy-4-(1-propen-1-yl)-
• Benzene, 1-methoxy-4-(1-propenyl)-
• Isoestragole
• Methoxy-4-propenylbenzene
• Monasirup
• NSC 4018
• Nauli "gum"
• Nauli gum
• Oil of aniseed
• Propene, 1-(p-methoxyphenyl)-
• p-(1-Propenyl)anisole
• p-Anethole
• p-Methoxy-«beta»-methylstyrene
• p-Propenylanisole
• p-Propenylphenyl methyl ether

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-5544.55	kJ/mol	NIST
ΔfH°gas	-24.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.70	kJ/mol	Joback Calculated Property
ΔvapH°	61.90	kJ/mol	NIST
IE	7.72	eV	Relay (1.0) Calculated Property
log10WS	-3.31		Relay (1.0) Calculated Property
logPoct/wat	2.728		Crippen Calculated Property
McVol	129.570	ml/mol	McGowan Calculated Property
Pc	2995.87	kPa	Joback Calculated Property
Inp	[1251.00; 1289.30]
Inp	1279.00		NIST
Inp	1289.30		NIST
Inp	1283.50		NIST
Inp	1264.00		NIST
Inp	1288.00		NIST
Inp	1257.00		NIST
Inp	1286.00		NIST
Inp	1269.00		NIST
Inp	1251.00		NIST
Inp	1283.00		NIST
Inp	1285.00		NIST
Inp	1251.00		NIST
Inp	1257.00		NIST
Inp	1289.30		NIST
I	[1808.00; 1847.00]
I	1834.00		NIST
I	1817.00		NIST
I	1819.00		NIST
I	1847.00		NIST
I	1809.00		NIST
I	1815.00		NIST
I	1808.00		NIST
I	1822.00		NIST
I	1847.00		NIST
I	1808.00		NIST
Tboil	[506.00; 508.00]	K
Tboil	508.00	K	NIST
Tboil	506.00 ± 4.00	K	NIST
Tc	701.94	K	Relay (1.0) Calculated Property
Tfus	295.00 ± 0.50	K	NIST

Cheméo can also estimate Critical Volume, 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	[164.31; 401.59]	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			-1.44900e+01
Coefficient B			7.72240e-01
Coefficient C			-4.57160e-04
Coefficient D			1.01000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.31	J/mol×K	273.00	Calculated Property
Cp,gas	205.97	J/mol×K	353.78	Calculated Property
Cp,gas	243.05	J/mol×K	434.56	Calculated Property
Cp,gas	275.89	J/mol×K	515.33	Calculated Property
Cp,gas	304.79	J/mol×K	596.11	Calculated Property
Cp,gas	330.09	J/mol×K	676.89	Calculated Property
Cp,gas	352.10	J/mol×K	757.67	Calculated Property
Cp,gas	371.14	J/mol×K	838.44	Calculated Property
Cp,gas	387.53	J/mol×K	919.22	Calculated Property
Cp,gas	401.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009318; 0.0001537]	Pa×s	[295.00; 490.78]	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			-1.14954e+01
Coefficient B			1.33253e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			295.00
Temperature range, max.			490.78
η	0.0009318	Pa×s	295.00	Calculated Property
η	0.0006833	Pa×s	316.75	Calculated Property
η	0.0005214	Pa×s	338.51	Calculated Property
η	0.0004111	Pa×s	360.26	Calculated Property
η	0.0003330	Pa×s	382.01	Calculated Property
η	0.0002760	Pa×s	403.77	Calculated Property
η	0.0002331	Pa×s	425.52	Calculated Property
η	0.0002002	Pa×s	447.27	Calculated Property
η	0.0001744	Pa×s	469.03	Calculated Property
η	0.0001537	Pa×s	490.78	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[5.51e-03; 2876.78]	kPa	[294.50; 723.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			9.42264e+01
Coefficient B			-1.06388e+04
Coefficient C			-1.11978e+01
Coefficient D			4.15545e-06
Coefficient E			0.00000e+00
Temperature range, min.			294.50
Temperature range, max.			723.00
Pvap	5.51e-03	kPa	294.50	Calculated Property
Pvap	0.18	kPa	342.11	Calculated Property
Pvap	2.14	kPa	389.72	Calculated Property
Pvap	13.53	kPa	437.33	Calculated Property
Pvap	55.60	kPa	484.94	Calculated Property
Pvap	169.38	kPa	532.56	Calculated Property
Pvap	416.89	kPa	580.17	Calculated Property
Pvap	879.51	kPa	627.78	Calculated Property
Pvap	1657.81	kPa	675.39	Calculated Property
Pvap	2876.78	kPa	723.00	Calculated Property

Similar Compounds

Find more compounds similar to Anethole.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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