- InChI
- InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
- InChI Key
- PKRWWZCDLJSJIF-UHFFFAOYSA-N
- Formula
- C8H5NO2
- SMILES
- N#Cc1ccc2c(c1)OCO2
- Molecular Weight1
- 147.13
- CAS
- 4421-09-4
- Other Names
-
- 1,3-Benzodioxole-5-carbonitrile
- 3,4-Methylene dioxy benzonitrile
- 3,4-methylenedioxybenzonitrile
- 5-Cyano-1,3-benzodioxole
- Benzonitrile, 3,4-methylenedioxy-
- benzo-1,3-dioxole-5-carbonitrile
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4923 | Relay (1.0) Calculated Property | |
| ΔfG° | 139.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -40.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.79 | kJ/mol | Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives |
| ΔvapH° | 67.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.287 | Crippen Calculated Property | |
| McVol | 102.080 | ml/mol | McGowan Calculated Property |
| Pc | 4082.92 | kPa | Joback Calculated Property |
| Tboil | 537.00 | K | Relay (1.0) Calculated Property |
| Tc | 807.35 | K | Relay (1.0) Calculated Property |
| Tfus | 342.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.399 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [232.23; 275.62] | J/mol×K | [586.47; 833.00] | 
|
| Cp,gas | 232.23 | J/mol×K | 586.47 | Joback Calculated Property |
| Cp,gas | 241.07 | J/mol×K | 627.56 | Joback Calculated Property |
| Cp,gas | 249.18 | J/mol×K | 668.65 | Joback Calculated Property |
| Cp,gas | 256.62 | J/mol×K | 709.74 | Joback Calculated Property |
| Cp,gas | 263.46 | J/mol×K | 750.82 | Joback Calculated Property |
| Cp,gas | 269.77 | J/mol×K | 791.91 | Joback Calculated Property |
| Cp,gas | 275.62 | J/mol×K | 833.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Piperonylonitrile.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives
- Joback Method
- McGowan Method
- NIST Webbook
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