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_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).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔfG°	110.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-81.57	kJ/mol	Joback Calculated Property
ΔfusH°	26.66	kJ/mol	Joback Calculated Property
ΔvapH°	50.03	kJ/mol	Joback Calculated Property
log10WS	-2.76		Crippen Calculated Property
logPoct/wat	2.144		Crippen Calculated Property
McVol	124.580	ml/mol	McGowan Calculated Property
Pc	3501.28	kPa	Joback 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	1261.00		NIST
Inp	1285.00		NIST
Inp	1265.00		NIST
Inp	Outlier 218.98		NIST
Inp	1264.50		NIST
I	[1853.00; 1903.00]
I	Outlier 1903.00		NIST
I	1874.00		NIST
I	1865.00		NIST
I	1872.00		NIST
I	1853.00		NIST
I	1854.00		NIST
I	1857.00		NIST
I	1862.00		NIST
I	1874.00		NIST
I	1874.00		NIST
I	1872.00		NIST
I	1863.00		NIST
I	1871.00		NIST
I	1885.00		NIST
I	1876.00		NIST
I	1873.00		NIST
I	1878.00		NIST
I	1863.00		NIST
I	1876.00		NIST
I	1869.00		NIST
I	1876.00		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
Tc	753.00	K	Joback Calculated Property
Tfus	327.48	K	Joback Calculated Property
Vc	0.469	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[281.85; 347.13]	J/mol×K	[526.83; 753.00]
Cp,gas	281.85	J/mol×K	526.83	Joback Calculated Property
Cp,gas	294.85	J/mol×K	564.53	Joback Calculated Property
Cp,gas	306.92	J/mol×K	602.22	Joback Calculated Property
Cp,gas	318.11	J/mol×K	639.92	Joback Calculated Property
Cp,gas	328.50	J/mol×K	677.61	Joback Calculated Property
Cp,gas	338.15	J/mol×K	715.31	Joback Calculated Property
Cp,gas	347.13	J/mol×K	753.00	Joback Calculated Property
η	[0.0004559; 0.0020555]	Pa×s	[327.48; 526.83]
η	0.0020555	Pa×s	327.48	Joback Calculated Property
η	0.0014246	Pa×s	360.71	Joback Calculated Property
η	0.0010504	Pa×s	393.93	Joback Calculated Property
η	0.0008120	Pa×s	427.16	Joback Calculated Property
η	0.0006515	Pa×s	460.38	Joback Calculated Property
η	0.0005385	Pa×s	493.61	Joback Calculated Property
η	0.0004559	Pa×s	526.83	Joback Calculated Property
ΔvapH	54.60	kJ/mol	421.00	NIST

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

Similar Compounds

Find more compounds similar to Safrole.

Mixtures

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

Sources

• 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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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.