- InChI
- InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
- InChI Key
- ZQPBOYASBNAXOZ-UHFFFAOYSA-N
- Formula
- C9H7NO2
- SMILES
- N#CCc1ccc2c(c1)OCO2
- Molecular Weight1
- 161.16
- CAS
- 4439-02-5
- Other Names
-
- 1,3-Benzodioxole-5-acetonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 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° | 147.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -21.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.95 | kJ/mol | Joback Calculated Property |
| log10WS | -2.35 | Crippen Calculated Property | |
| logPoct/wat | 1.481 | Crippen Calculated Property | |
| McVol | 116.170 | ml/mol | McGowan Calculated Property |
| Pc | 3624.61 | kPa | Joback Calculated Property |
| Tboil | 609.35 | K | Joback Calculated Property |
| Tc | 850.60 | K | Joback Calculated Property |
| Tfus | 382.96 | K | Joback Calculated Property |
| Vc | 0.458 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [276.72; 325.86] | J/mol×K | [609.35; 850.60] | 
|
| Cp,gas | 276.72 | J/mol×K | 609.35 | Joback Calculated Property |
| Cp,gas | 286.61 | J/mol×K | 649.56 | Joback Calculated Property |
| Cp,gas | 295.72 | J/mol×K | 689.77 | Joback Calculated Property |
| Cp,gas | 304.14 | J/mol×K | 729.97 | Joback Calculated Property |
| Cp,gas | 311.92 | J/mol×K | 770.18 | Joback Calculated Property |
| Cp,gas | 319.14 | J/mol×K | 810.39 | Joback Calculated Property |
| Cp,gas | 325.86 | J/mol×K | 850.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Methylenedioxyphenylacetonitrile.
Sources
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