- InChI
- InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3
- InChI Key
- REJPDMLLCDXIOV-UHFFFAOYSA-N
- Formula
- C4H4O
- SMILES
- CC#CC=O
- Molecular Weight1
- 68.07
- CAS
- 1119-19-3
- Other Names
-
- 1-Formyl-1-propyne
- But-2-ynal
- CH3CCCHO
- Methylacetyllealdehyde
- Tetrolaldehyde
- 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).
- Pvap : Vapor 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° | 86.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 60.83 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.37 | kJ/mol | Joback Calculated Property |
| IE | [10.20; 10.28] | eV |
|
| IE | 10.28 | eV | NIST |
| IE | 10.25 ± 0.05 | eV | NIST |
| IE | 10.20 | eV | NIST |
| log10WS | -0.57 | Crippen Calculated Property | |
| logPoct/wat | 0.209 | Crippen Calculated Property | |
| McVol | 60.190 | ml/mol | McGowan Calculated Property |
| Pc | 5343.52 | kPa | Joback Calculated Property |
| Tboil | 379.70 | K | NIST |
| Tc | 549.03 | K | Joback Calculated Property |
| Tfus | 282.94 | K | Joback Calculated Property |
| Vc | 0.238 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [89.96; 116.36] | J/mol×K | [348.58; 549.03] |
|
| Cp,gas | 89.96 | J/mol×K | 348.58 | Joback Calculated Property |
| Cp,gas | 94.79 | J/mol×K | 381.99 | Joback Calculated Property |
| Cp,gas | 99.45 | J/mol×K | 415.40 | Joback Calculated Property |
| Cp,gas | 103.93 | J/mol×K | 448.80 | Joback Calculated Property |
| Cp,gas | 108.24 | J/mol×K | 482.21 | Joback Calculated Property |
| Cp,gas | 112.38 | J/mol×K | 515.62 | Joback Calculated Property |
| Cp,gas | 116.36 | J/mol×K | 549.03 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 300.70 | K | 4.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [285.72; 426.15] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.38625e+01 | |||
| Coefficient B | -3.24478e+03 | |||
| Coefficient C | -4.66930e+01 | |||
| Temperature range, min. | 285.72 | |||
| Temperature range, max. | 426.15 | |||
| Pvap | 1.33 | kPa | 285.72 | Calculated Property |
| Pvap | 3.06 | kPa | 301.32 | Calculated Property |
| Pvap | 6.39 | kPa | 316.93 | Calculated Property |
| Pvap | 12.31 | kPa | 332.53 | Calculated Property |
| Pvap | 22.16 | kPa | 348.13 | Calculated Property |
| Pvap | 37.64 | kPa | 363.74 | Calculated Property |
| Pvap | 60.83 | kPa | 379.34 | Calculated Property |
| Pvap | 94.17 | kPa | 394.94 | Calculated Property |
| Pvap | 140.43 | kPa | 410.55 | Calculated Property |
| Pvap | 202.64 | kPa | 426.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butynal.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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