- 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
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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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 | |
| 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 | |
| I | 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 | 261.88 | K | Relay (1.0) Calculated Property |
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
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| 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 |
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 | [0.0020555; 0.0004549] | Pa×s | [327.48; 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 | |||
| Temperature range, min. | 327.48 | |||
| Temperature range, max. | 527.30 | |||
| η | 0.0020555 | Pa×s | 327.48 | Calculated Property |
| η | 0.0015965 | Pa×s | 349.68 | Calculated Property |
| η | 0.0012780 | Pa×s | 371.89 | Calculated Property |
| η | 0.0010490 | Pa×s | 394.09 | Calculated Property |
| η | 0.0008793 | Pa×s | 416.29 | Calculated Property |
| η | 0.0007504 | Pa×s | 438.49 | Calculated Property |
| η | 0.0006503 | Pa×s | 460.70 | Calculated Property |
| η | 0.0005710 | Pa×s | 482.90 | Calculated Property |
| η | 0.0005071 | Pa×s | 505.10 | 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 | |||
| 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
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
- 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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that the value is more than 2 standard deviations away from the
property mean.
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