- InChI
- InChI=1S/C11H9NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h1,4-8H,2H3
- InChI Key
- PLOONFHELCAORZ-UHFFFAOYSA-N
- Formula
- C11H9NO4
- SMILES
-
C#CC(C)OC(=O)c1ccc([N+](=O)[O-
])cc1 - Molecular Weight1
- 219.19
- 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 | 0.5741 | Relay (1.0) Calculated Property | |
| ΔfG° | 166.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -91.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.773 | Crippen Calculated Property | |
| McVol | 158.350 | ml/mol | McGowan Calculated Property |
| Pc | 3287.81 | kPa | Joback Calculated Property |
| Inp | [1600.00; 1600.00] |
|
|
| Inp | 1600.00 | NIST | |
| Inp | 1600.00 | NIST | |
| Tboil | 568.99 | K | Relay (1.0) Calculated Property |
| Tc | 807.44 | K | Relay (1.0) Calculated Property |
| Tfus | 343.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.540 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [399.16; 455.02] | J/mol×K | [700.55; 954.16] |
|
| Cp,gas | 399.16 | J/mol×K | 700.55 | Joback Calculated Property |
| Cp,gas | 410.80 | J/mol×K | 742.82 | Joback Calculated Property |
| Cp,gas | 421.45 | J/mol×K | 785.09 | Joback Calculated Property |
| Cp,gas | 431.16 | J/mol×K | 827.35 | Joback Calculated Property |
| Cp,gas | 439.96 | J/mol×K | 869.62 | Joback Calculated Property |
| Cp,gas | 447.90 | J/mol×K | 911.89 | Joback Calculated Property |
| Cp,gas | 455.02 | J/mol×K | 954.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, but-3-yn-2-yl ester.
Sources
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