- InChI
- InChI=1S/C10H6N2O6/c1-2-3-18-10(13)7-4-8(11(14)15)6-9(5-7)12(16)17/h1,4-6H,3H2
- InChI Key
- YBKJIXGRDWJQTE-UHFFFAOYSA-N
- Formula
- C10H6N2O6
- SMILES
-
C#CCOC(=O)c1cc([N+](=O)[O-])cc
([N+](=O)[O-])c1 - Molecular Weight1
- 250.16
- Other Names
-
- Benzoic acid, 3,5-dinitro, 2-propynyl ester
- 2-Propynyl 3,5-dinitrobenzoate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 186.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -10.56 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.65 | kJ/mol | Joback Calculated Property |
| log10WS | -3.65 | Crippen Calculated Property | |
| logPoct/wat | 1.293 | Crippen Calculated Property | |
| McVol | 161.680 | ml/mol | McGowan Calculated Property |
| Pc | 3633.35 | kPa | Joback Calculated Property |
| Inp | [1846.00; 1862.00] |
|
|
| Inp | 1846.00 | NIST | |
| Inp | 1857.00 | NIST | |
| Inp | 1862.00 | NIST | |
| I | [3094.00; 3125.00] |
|
|
| I | 3094.00 | NIST | |
| I | 3105.00 | NIST | |
| I | 3125.00 | NIST | |
| I | 3119.00 | NIST | |
| Tboil | 834.93 | K | Joback Calculated Property |
| Tc | 1106.30 | K | Joback Calculated Property |
| Tfus | 660.27 | K | Joback Calculated Property |
| Vc | 0.637 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [426.83; 463.62] | J/mol×K | [834.93; 1106.30] |
|
| Cp,gas | 426.83 | J/mol×K | 834.93 | Joback Calculated Property |
| Cp,gas | 435.23 | J/mol×K | 880.16 | Joback Calculated Property |
| Cp,gas | 442.66 | J/mol×K | 925.39 | Joback Calculated Property |
| Cp,gas | 449.17 | J/mol×K | 970.61 | Joback Calculated Property |
| Cp,gas | 454.81 | J/mol×K | 1015.84 | Joback Calculated Property |
| Cp,gas | 459.61 | J/mol×K | 1061.07 | Joback Calculated Property |
| Cp,gas | 463.62 | J/mol×K | 1106.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Prop-2-ynyl 3,5-dinitrobenzoate.
Sources
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