Chemical Properties of Safrole (CAS 94-59-7)

InChI

InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChI Key

ZMQAAUBTXCXRIC-UHFFFAOYSA-N

Formula

C10H10O2

SMILES

C=CCc1ccc2c(c1)OCO2

Molecular Weight¹

162.19

CAS

94-59-7

Other Names

• (1,2-(Methylenedioxy)-4-allyl)benzene
• 1,3-Benzodioxole, 5-(2-propen-1-yl)-
• 1,3-Benzodioxole, 5-(2-propenyl)-
• 1,3-Benzodioxole, 5-allyl-
• 1-Allyl-3,4-(methylenedioxy)benzene
• 3,4-(Methylenedioxy)allylbenzene
• 3,4-methylenedioxy-allylbenzene
• 3-(3,4-Methylenedioxyphenyl)prop-1-ene
• 4-allyl-1,2-(methylenedioxy)benzene
• 4-allyl-1,2-methylenedioxybenzene
• 4-allylpyrocatechol formaldehyde acetal
• 5-(2-propenyl)-1,3-benzodioxole
• 5-Allyl-1,3-benzodioxole
• Allylcatechol methylene ether
• Allyldioxybenzene methylene ether
• Allylpyrocatechol methylene ether
• Benzene, 4-allyl-1,2-(methylenedioxy)-
• NSC 11831
• Rcra waste number U203
• Rhyuno oil
• Safrene
• Safrole MF
• Shikimole
• Shikomol
• benzene, 1,2-methylenedioxy-4-(2-propenyl)-
• benzene, 1,2-methylenedioxy-4-allyl-
• m-Allylpyrocatechin methylene ether
• safrol

• 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_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.66	kJ/mol	Joback Calculated Property
ΔvapH°	60.06	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-3.16		Relay (1.0) Calculated Property
logPoct/wat	2.144		Crippen Calculated Property
McVol	124.580	ml/mol	McGowan Calculated Property
Inp	[218.98; 1327.00]
Inp	1264.50		NIST
Inp	1275.00		NIST
Inp	1262.00		NIST
Inp	1273.00		NIST
Inp	1275.00		NIST
Inp	1285.00		NIST
Inp	1286.00		NIST
Inp	1285.00		NIST
Inp	1285.00		NIST
Inp	1288.00		NIST
Inp	1288.00		NIST
Inp	1273.00		NIST
Inp	1257.00		NIST
Inp	1257.00		NIST
Inp	1283.00		NIST
Inp	1281.00		NIST
Inp	1261.00		NIST
Inp	1293.20		NIST
Inp	1287.00		NIST
Inp	1291.40		NIST
Inp	1289.00		NIST
Inp	1285.00		NIST
Inp	1287.00		NIST
Inp	1296.00		NIST
Inp	1286.00		NIST
Inp	1264.00		NIST
Inp	1265.00		NIST
Inp	1288.00		NIST
Inp	1274.00		NIST
Inp	1270.00		NIST
Inp	1287.00		NIST
Inp	1293.00		NIST
Inp	1327.00		NIST
Inp	1327.00		NIST
Inp	1287.00		NIST
Inp	1287.00		NIST
Inp	1287.00		NIST
Inp	1289.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1278.00		NIST
Inp	1296.00		NIST
Inp	1260.00		NIST
Inp	1285.00		NIST
Inp	1285.00		NIST
Inp	1267.00		NIST
Inp	1285.00		NIST
Inp	1289.00		NIST
Inp	1287.00		NIST
Inp	1287.00		NIST
Inp	1286.00		NIST
Inp	1284.00		NIST
Inp	1280.00		NIST
Inp	1286.00		NIST
Inp	1287.00		NIST
Inp	1287.00		NIST
Inp	1290.00		NIST
Inp	1286.00		NIST
Inp	1264.00		NIST
Inp	1267.00		NIST
Inp	1295.00		NIST
Inp	1291.00		NIST
Inp	1286.00		NIST
Inp	1290.00		NIST
Inp	1285.00		NIST
Inp	1259.00		NIST
Inp	1278.00		NIST
Inp	1293.00		NIST
Inp	1289.00		NIST
Inp	1287.00		NIST
Inp	1283.00		NIST
Inp	1287.00		NIST
Inp	1278.00		NIST
Inp	1287.00		NIST
Inp	1284.00		NIST
Inp	1267.00		NIST
Inp	1269.00		NIST
Inp	1266.00		NIST
Inp	1278.00		NIST
Inp	Outlier 218.98		NIST
Inp	Outlier 219.88		NIST
Inp	1289.00		NIST
Inp	1287.00		NIST
Inp	1278.00		NIST
Inp	1261.00		NIST
Inp	1285.00		NIST
Inp	1265.00		NIST
Inp	Outlier 218.98		NIST
Inp	1264.50		NIST
Ip	[1853.00; 1903.00]
Ip	Outlier 1903.00		NIST
Ip	1874.00		NIST
Ip	1865.00		NIST
Ip	1872.00		NIST
Ip	1853.00		NIST
Ip	1854.00		NIST
Ip	1857.00		NIST
Ip	1862.00		NIST
Ip	1874.00		NIST
Ip	1874.00		NIST
Ip	1872.00		NIST
Ip	1863.00		NIST
Ip	1871.00		NIST
Ip	1885.00		NIST
Ip	1876.00		NIST
Ip	1873.00		NIST
Ip	1878.00		NIST
Ip	1863.00		NIST
Ip	1876.00		NIST
Ip	1869.00		NIST
Ip	1876.00		NIST
Ip	Outlier 1903.00		NIST
Tboil	[504.80; 509.10]	K
Tboil	506.20	K	NIST
Tboil	504.80 ± 0.20	K	NIST
Tboil	509.05 ± 1.00	K	NIST
Tboil	509.05 ± 0.40	K	NIST
Tboil	509.10 ± 0.50	K	NIST
Tfus	284.35	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[377.50; 377.70]	K	[0.80; 0.80]
Tboilr	377.70	K	0.80	NIST
Tboilr	377.50 ± 0.50	K	0.80	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[164.67; 394.24]	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			-3.60390e+01
Coefficient B			9.07300e-01
Coefficient C			-6.88020e-04
Coefficient D			2.11000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.67	J/mol×K	273.00	Calculated Property
Cp,gas	208.17	J/mol×K	353.78	Calculated Property
Cp,gas	245.62	J/mol×K	434.56	Calculated Property
Cp,gas	277.68	J/mol×K	515.33	Calculated Property
Cp,gas	305.02	J/mol×K	596.11	Calculated Property
Cp,gas	328.30	J/mol×K	676.89	Calculated Property
Cp,gas	348.20	J/mol×K	757.67	Calculated Property
Cp,gas	365.38	J/mol×K	838.44	Calculated Property
Cp,gas	380.50	J/mol×K	919.22	Calculated Property
Cp,gas	394.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037592; 0.0004549]	Pa×s	[284.35; 527.30]	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			-1.01672e+01
Coefficient B			1.30337e+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.			284.35
Temperature range, max.			527.30
η	0.0037592	Pa×s	284.35	Calculated Property
η	0.0025263	Pa×s	311.34	Calculated Property
η	0.0018090	Pa×s	338.34	Calculated Property
η	0.0013609	Pa×s	365.33	Calculated Property
η	0.0010646	Pa×s	392.33	Calculated Property
η	0.0008597	Pa×s	419.32	Calculated Property
η	0.0007123	Pa×s	446.32	Calculated Property
η	0.0006030	Pa×s	473.31	Calculated Property
η	0.0005198	Pa×s	500.31	Calculated Property
η	0.0004549	Pa×s	527.30	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 99.89]	kPa	[336.90; 506.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.70376e+01
Coefficient B			-6.05080e+03
Coefficient C			-1.93480e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			336.90
Temperature range, max.			506.00
Pvap	0.13	kPa	336.90	Calculated Property
Pvap	0.39	kPa	355.69	Calculated Property
Pvap	1.00	kPa	374.48	Calculated Property
Pvap	2.35	kPa	393.27	Calculated Property
Pvap	5.10	kPa	412.06	Calculated Property
Pvap	10.31	kPa	430.84	Calculated Property
Pvap	19.59	kPa	449.63	Calculated Property
Pvap	35.29	kPa	468.42	Calculated Property
Pvap	60.63	kPa	487.21	Calculated Property
Pvap	99.89	kPa	506.00	Calculated Property

Similar Compounds

Find more compounds similar to Safrole.

Mixtures

• Carbon dioxide + Safrole
• Styrene + Carbon dioxide + Safrole

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Phase Equilibria of the Systems CO2 + Styrene, CO2 + Safrole, and CO2 + Styrene + Safrole
• Joback Method
• McGowan Method
• NIST Webbook

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