- InChI
- InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
- InChI Key
- XRGPFNGLRSIPSA-UHFFFAOYSA-N
- Formula
- C4H4O
- SMILES
- C#CC(C)=O
- Molecular Weight1
- 68.07
- CAS
- 1423-60-5
- Other Names
-
- Methyl ethynyl ketone
- 1-Butyn-3-one
- Ketone, ethynyl methyl
- Ethynyl methyl ketone
- Acetylacetylene
- Acetylethyne
- But-3-yn-2-one
- 3-Butyne-2-one
- 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 |
|---|---|---|---|
| ΔfG° | 76.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 53.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 10.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 31.10 | kJ/mol | Joback Calculated Property |
| IE | [10.17; 10.28] | eV |
|
| IE | 10.25 | eV | NIST |
| IE | 10.19 | eV | NIST |
| IE | 10.28 | eV | NIST |
| IE | 10.25 ± 0.05 | eV | NIST |
| IE | 10.17 | eV | NIST |
| log10WS | -0.57 | Crippen Calculated Property | |
| logPoct/wat | 0.209 | Crippen Calculated Property | |
| McVol | 60.190 | ml/mol | McGowan Calculated Property |
| Pc | 5168.28 | kPa | Joback Calculated Property |
| Tboil | 358.00 | K | NIST |
| Tc | 526.93 | K | Joback Calculated Property |
| Tfus | 231.74 | K | Joback Calculated Property |
| Vc | 0.228 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [90.64; 117.61] | J/mol×K | [334.91; 526.93] |
|
| Cp,gas | 90.64 | J/mol×K | 334.91 | Joback Calculated Property |
| Cp,gas | 95.73 | J/mol×K | 366.91 | Joback Calculated Property |
| Cp,gas | 100.56 | J/mol×K | 398.92 | Joback Calculated Property |
| Cp,gas | 105.16 | J/mol×K | 430.92 | Joback Calculated Property |
| Cp,gas | 109.53 | J/mol×K | 462.92 | Joback Calculated Property |
| Cp,gas | 113.67 | J/mol×K | 494.93 | Joback Calculated Property |
| Cp,gas | 117.61 | J/mol×K | 526.93 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 357.20 | K | 100.00 | NIST |
Similar Compounds
Find more compounds similar to 3-Butyn-2-one.
Sources
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