- InChI
- InChI=1S/C6H8O/c1-3-4-5-6(2)7/h1H,4-5H2,2H3
- InChI Key
- MQVQPQJPNZJTAY-UHFFFAOYSA-N
- Formula
- C6H8O
- SMILES
- C#CCCC(C)=O
- Molecular Weight1
- 96.13
- CAS
- 2550-28-9
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3118 | Relay (1.0) Calculated Property | |
| ΔfG° | 93.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 0.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.44e-03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.989 | Crippen Calculated Property | |
| McVol | 88.370 | ml/mol | McGowan Calculated Property |
| Pc | 3990.60 | kPa | Joback Calculated Property |
| Tboil | 422.20 | K | NIST |
| Tc | 591.28 | K | Relay (1.0) Calculated Property |
| Tfus | 236.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.298 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.89; 198.39] | J/mol×K | [380.67; 571.29] | 
|
| Cp,gas | 153.89 | J/mol×K | 380.67 | Joback Calculated Property |
| Cp,gas | 162.24 | J/mol×K | 412.44 | Joback Calculated Property |
| Cp,gas | 170.20 | J/mol×K | 444.21 | Joback Calculated Property |
| Cp,gas | 177.78 | J/mol×K | 475.98 | Joback Calculated Property |
| Cp,gas | 184.99 | J/mol×K | 507.75 | Joback Calculated Property |
| Cp,gas | 191.86 | J/mol×K | 539.52 | Joback Calculated Property |
| Cp,gas | 198.39 | J/mol×K | 571.29 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 336.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to 5-Hexyn-2-one.
Sources
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