- InChI
- InChI=1S/C10H7NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h1,3-6H,7H2
- InChI Key
- GFKCCMNDZCDTGK-UHFFFAOYSA-N
- Formula
- C10H7NO4
- SMILES
-
C#CCOC(=O)c1ccc([N+](=O)[O-])c
c1 - Molecular Weight1
- 205.17
- Other Names
-
- 2-Propynyl 4-nitrobenzoate
- 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.
- I : 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 | 0.6046 | Relay (1.0) Calculated Property | |
| ΔfG° | 160.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -47.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.385 | Crippen Calculated Property | |
| McVol | 144.260 | ml/mol | McGowan Calculated Property |
| Pc | 3646.53 | kPa | Joback Calculated Property |
| Inp | [1586.00; 1603.00] |
|
|
| Inp | 1587.00 | NIST | |
| Inp | 1593.00 | NIST | |
| Inp | Outlier 1603.00 | NIST | |
| Inp | 1586.00 | NIST | |
| Inp | 1587.00 | NIST | |
| Inp | 1586.00 | NIST | |
| I | [2644.00; 2672.00] |
|
|
| I | 2644.00 | NIST | |
| I | 2661.00 | NIST | |
| I | 2672.00 | NIST | |
| I | 2644.00 | NIST | |
| I | 2644.00 | NIST | |
| Tboil | 579.56 | K | Relay (1.0) Calculated Property |
| Tc | 816.87 | K | Relay (1.0) Calculated Property |
| Tfus | 357.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.487 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [349.65; 400.76] | J/mol×K | [678.11; 932.23] |
|
| Cp,gas | 349.65 | J/mol×K | 678.11 | Joback Calculated Property |
| Cp,gas | 360.29 | J/mol×K | 720.46 | Joback Calculated Property |
| Cp,gas | 370.02 | J/mol×K | 762.82 | Joback Calculated Property |
| Cp,gas | 378.90 | J/mol×K | 805.17 | Joback Calculated Property |
| Cp,gas | 386.96 | J/mol×K | 847.52 | Joback Calculated Property |
| Cp,gas | 394.23 | J/mol×K | 889.88 | Joback Calculated Property |
| Cp,gas | 400.76 | J/mol×K | 932.23 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 2-propynyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.