- InChI
- InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
- InChI Key
- LUSZGTFNYDARNI-UHFFFAOYSA-N
- Formula
- C7H6O3
- SMILES
- Oc1ccc2c(c1)OCO2
- Molecular Weight1
- 138.12
- CAS
- 533-31-3
- Other Names
-
- Phenol, 3,4-(methylenedioxy)-
- Sesamol
- 3,4-(Methylenedioxy)phenol
- 5-Hydroxy-1,3-benzodioxole
- Methylene ether of oxyhydroquinone
- 5-Hydroxy-1,3-benzodioxole (sesamol)
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -147.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -310.92 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.34 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 92.20 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 56.37 | kJ/mol | Joback Calculated Property |
| log10WS | -1.23 | Crippen Calculated Property | |
| logPoct/wat | 1.121 | Crippen Calculated Property | |
| McVol | 92.480 | ml/mol | McGowan Calculated Property |
| Pc | 6103.52 | kPa | Joback Calculated Property |
| Inp | [1278.00; 1312.00] |
|
|
| Inp | 1278.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Tboil | 537.15 | K | Joback Calculated Property |
| Tc | 782.79 | K | Joback Calculated Property |
| Tfus | 394.63 | K | Joback Calculated Property |
| Vc | 0.285 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.31; 262.64] | J/mol×K | [537.15; 782.79] |
|
| Cp,gas | 217.31 | J/mol×K | 537.15 | Joback Calculated Property |
| Cp,gas | 226.75 | J/mol×K | 578.09 | Joback Calculated Property |
| Cp,gas | 235.27 | J/mol×K | 619.03 | Joback Calculated Property |
| Cp,gas | 242.99 | J/mol×K | 659.97 | Joback Calculated Property |
| Cp,gas | 250.04 | J/mol×K | 700.91 | Joback Calculated Property |
| Cp,gas | 256.55 | J/mol×K | 741.85 | Joback Calculated Property |
| Cp,gas | 262.64 | J/mol×K | 782.79 | Joback Calculated Property |
| η | [0.0001410; 0.0016410] | Pa×s | [394.63; 537.15] |
|
| η | 0.0016410 | Pa×s | 394.63 | Joback Calculated Property |
| η | 0.0009706 | Pa×s | 418.38 | Joback Calculated Property |
| η | 0.0006074 | Pa×s | 442.14 | Joback Calculated Property |
| η | 0.0003987 | Pa×s | 465.89 | Joback Calculated Property |
| η | 0.0002727 | Pa×s | 489.64 | Joback Calculated Property |
| η | 0.0001931 | Pa×s | 513.40 | Joback Calculated Property |
| η | 0.0001410 | Pa×s | 537.15 | Joback Calculated Property |
| ΔfusH | 16.96 | kJ/mol | 337.70 | NIST |
| ΔsubH | 92.10 ± 0.60 | kJ/mol | 301.00 | NIST |
Similar Compounds
Find more compounds similar to 1,3-Benzodioxol-5-ol.
Sources
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