- InChI
- InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
- InChI Key
- ALRLPDGCPYIVHP-UHFFFAOYSA-N
- Formula
- C16H9NO2
- SMILES
-
O=[N+]([O-])c1ccc2ccc3cccc4ccc
1c2c34 - Molecular Weight1
- 247.25
- CAS
- 5522-43-0
- Other Names
-
- 3-Nitropyrene
- Pyrene, 1-nitro-
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 |
|---|---|---|---|
| ω | 0.6783 | Relay (... Calculated Property | |
| ΔfG° | 517.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 236.24 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 35.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.17 | kJ/mol | Relay (... Calculated Property |
| IE | 7.74 | eV | Relay (... Calculated Property |
| log10WS | -5.54 | Relay (... Calculated Property | |
| logPoct/wat | 4.492 | Crippen Calculated Property | |
| McVol | 175.880 | ml/mol | McGowan Calculated Property |
| Pc | 3062.55 | kPa | Joback Calculated Property |
| Inp | [419.25; 425.50] |
|
|
| Inp | 421.53 | NIST | |
| Inp | 420.60 | NIST | |
| Inp | 421.48 | NIST | |
| Inp | 421.08 | NIST | |
| Inp | 421.13 | NIST | |
| Inp | 421.18 | NIST | |
| Inp | 421.39 | NIST | |
| Inp | 421.48 | NIST | |
| Inp | 419.25 | NIST | |
| Inp | 421.08 | NIST | |
| Inp | 421.26 | NIST | |
| Inp | 421.27 | NIST | |
| Inp | Outlier 425.50 | NIST | |
| Inp | 419.25 | NIST | |
| Tboil | 712.87 | K | Relay (... Calculated Property |
| Tc | 1072.97 | K | Relay (... Calculated Property |
| Tfus | 427.09 | K | Relay (... Calculated Property |
| Vc | 0.659 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [473.39; 538.85] | J/mol×K | [808.18; 1082.43] |
|
| Cp,gas | 473.39 | J/mol×K | 808.18 | Joback Calculated Property |
| Cp,gas | 484.71 | J/mol×K | 853.89 | Joback Calculated Property |
| Cp,gas | 495.53 | J/mol×K | 899.60 | Joback Calculated Property |
| Cp,gas | 506.09 | J/mol×K | 945.31 | Joback Calculated Property |
| Cp,gas | 516.66 | J/mol×K | 991.01 | Joback Calculated Property |
| Cp,gas | 527.49 | J/mol×K | 1036.72 | Joback Calculated Property |
| Cp,gas | 538.85 | J/mol×K | 1082.43 | Joback Calculated Property |
| ΔfusH | 18.90 | kJ/mol | 425.90 | NIST |
| ΔsubH | 125.20 ± 3.80 | kJ/mol | 393.50 | NIST |
Similar Compounds
Find more compounds similar to 1-Nitropyrene.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.