- InChI
- InChI=1S/C12H9NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h1,3-8H,9H2
- InChI Key
- MXGZFNDFBAXWGJ-UHFFFAOYSA-N
- Formula
- C12H9NO4
- SMILES
-
C#CC=CCOC(=O)c1ccc([N+](=O)[O-
])cc1 - Molecular Weight1
- 231.20
- 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).
- 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 | 0.6015 | Relay (1.0) Calculated Property | |
| ΔfG° | 257.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 10.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.941 | Crippen Calculated Property | |
| McVol | 168.140 | ml/mol | McGowan Calculated Property |
| Pc | 3100.18 | kPa | Joback Calculated Property |
| Inp | [1839.00; 1839.00] |
|
|
| Inp | 1839.00 | NIST | |
| Inp | 1839.00 | NIST | |
| Tboil | 587.92 | K | Relay (1.0) Calculated Property |
| Tc | 839.80 | K | Relay (1.0) Calculated Property |
| Tfus | 390.15 | K | Relay (1.0) Calculated Property |
| Vc | 0.558 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [424.37; 479.27] | J/mol×K | [728.03; 980.95] |
|
| Cp,gas | 424.37 | J/mol×K | 728.03 | Joback Calculated Property |
| Cp,gas | 435.65 | J/mol×K | 770.18 | Joback Calculated Property |
| Cp,gas | 445.99 | J/mol×K | 812.34 | Joback Calculated Property |
| Cp,gas | 455.45 | J/mol×K | 854.49 | Joback Calculated Property |
| Cp,gas | 464.10 | J/mol×K | 896.64 | Joback Calculated Property |
| Cp,gas | 472.02 | J/mol×K | 938.80 | Joback Calculated Property |
| Cp,gas | 479.27 | J/mol×K | 980.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, pent-2-en-4-ynyl ester.
Sources
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