- InChI
- InChI=1S/C5H3NO/c1-2-4-5(3-6)7-4/h1,4-5H/t4-,5-/m0/s1
- InChI Key
- TTYKBHXCNCFTQB-WHFBIAKZSA-N
- Formula
- C6H4O
- SMILES
- C#CC1OC1C#N
- Molecular Weight1
- 92.10
- CAS
- 40020-14-2
- 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).
- 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° | 314.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 230.71 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.17 | kJ/mol | Joback Calculated Property |
| IE | 9.50 | eV | NIST |
| log10WS | -0.78 | Crippen Calculated Property | |
| logPoct/wat | -0.089 | Crippen Calculated Property | |
| McVol | 69.100 | ml/mol | McGowan Calculated Property |
| Pc | 4522.49 | kPa | Joback Calculated Property |
| Tboil | 435.02 | K | Joback Calculated Property |
| Tc | 657.56 | K | Joback Calculated Property |
| Tfus | 298.34 | K | Joback Calculated Property |
| Vc | 0.281 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [135.25; 169.70] | J/mol×K | [435.02; 657.56] | 
|
| Cp,gas | 135.25 | J/mol×K | 435.02 | Joback Calculated Property |
| Cp,gas | 142.17 | J/mol×K | 472.11 | Joback Calculated Property |
| Cp,gas | 148.57 | J/mol×K | 509.20 | Joback Calculated Property |
| Cp,gas | 154.49 | J/mol×K | 546.29 | Joback Calculated Property |
| Cp,gas | 159.96 | J/mol×K | 583.38 | Joback Calculated Property |
| Cp,gas | 165.01 | J/mol×K | 620.47 | Joback Calculated Property |
| Cp,gas | 169.70 | J/mol×K | 657.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Oxirane,trans-2,3-diethynyl-.
Sources
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