- InChI
- InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
- InChI Key
- NMMAFYSZGOFZCM-UHFFFAOYSA-N
- Formula
- C20H11NO2
- SMILES
-
O=[N+]([O-])c1c2ccccc2c2ccc3cc
cc4ccc1c2c43 - Molecular Weight1
- 297.31
- CAS
- 63041-90-7
- Other Names
-
- Benzo(a)pyrene, 6-nitro-
- 6-Nitrobenz(a)pyrene
- 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).
- ΔfusH : Enthalpy of fusion 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° | 647.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 442.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.55 | kJ/mol | Joback Calculated Property |
| log10WS | -8.76 | Crippen Calculated Property | |
| logPoct/wat | 5.645 | Crippen Calculated Property | |
| McVol | 212.780 | ml/mol | McGowan Calculated Property |
| Pc | 2600.43 | kPa | Joback Calculated Property |
| Inp | [490.90; 501.71] |
|
|
| Inp | 501.46 | NIST | |
| Inp | 501.71 | NIST | |
| Inp | 490.90 | NIST | |
| Inp | 490.90 | NIST | |
| Inp | 501.46 | NIST | |
| Tboil | 923.66 | K | Joback Calculated Property |
| Tc | 1201.98 | K | Joback Calculated Property |
| Tfus | 672.35 | K | Joback Calculated Property |
| Vc | 0.848 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [609.64; 698.10] | J/mol×K | [923.66; 1201.98] |
|
| Cp,gas | 609.64 | J/mol×K | 923.66 | Joback Calculated Property |
| Cp,gas | 622.75 | J/mol×K | 970.05 | Joback Calculated Property |
| Cp,gas | 636.06 | J/mol×K | 1016.43 | Joback Calculated Property |
| Cp,gas | 649.93 | J/mol×K | 1062.82 | Joback Calculated Property |
| Cp,gas | 664.67 | J/mol×K | 1109.21 | Joback Calculated Property |
| Cp,gas | 680.61 | J/mol×K | 1155.59 | Joback Calculated Property |
| Cp,gas | 698.10 | J/mol×K | 1201.98 | Joback Calculated Property |
| ΔfusH | 30.20 | kJ/mol | 528.40 | NIST |
Similar Compounds
Find more compounds similar to 6-Nitrobenzo(a)pyrene.
Sources
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