- InChI
- InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
- InChI Key
- QNRMTGGDHLBXQZ-UHFFFAOYSA-N
- Formula
- C4H6
- SMILES
- C=C=CC
- Molecular Weight1
- 54.09
- CAS
- 590-19-2
- Other Names
-
- Allene, methyl-
- Buta-1,2-diene
- CH2=C=CHCH3
- METHYLALLENE
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°gas : Standard gas enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- Δc,grossH : Heat of Combustion, Gross form (kJ/mol).
- Δc,netH : Heat of Combustion, Net Form (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- γ : Surface Tension (N/m).
- ΔvapS : Entropy of vaporization at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2550 | KDB | |
| PAff | 778.90 | kJ/mol | NIST |
| BasG | 749.80 | kJ/mol | NIST |
| ΔcH°gas | [-2597.00; -2593.80] | kJ/mol |
|
| ΔcH°gas | -2593.80 ± 0.54 | kJ/mol | NIST |
| ΔcH°gas | -2597.00 ± 1.20 | kJ/mol | NIST |
| μ | 0.40 | debye | KDB |
| ΔfG° | 198.60 | kJ/mol | KDB |
| Δc,grossH | 2569.52 | kJ/mol | KDB |
| Δc,netH | 2437.515 | kJ/mol | KDB |
| ΔfH°gas | [162.20; 165.40] | kJ/mol |
|
| ΔfH°gas | 162.30 | kJ/mol | KDB |
| ΔfH°gas | 162.20 ± 0.59 | kJ/mol | NIST |
| ΔfH°gas | 165.40 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 6.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [23.68; 23.90] | kJ/mol |
|
| ΔvapH° | 23.68 | kJ/mol | NIST |
| ΔvapH° | 23.90 | kJ/mol | NIST |
| IE | [9.00; 9.33] | eV |
|
| IE | 9.03 | eV | NIST |
| IE | 9.23 ± 0.02 | eV | NIST |
| IE | 9.33 ± 0.02 | eV | NIST |
| IE | 9.00 | eV | NIST |
| IE | 9.33 | eV | NIST |
| log10WS | -1.22 | Crippen Calculated Property | |
| logPoct/wat | 1.347 | Crippen Calculated Property | |
| McVol | 58.620 | ml/mol | McGowan Calculated Property |
| Pc | 4490.00 | kPa | KDB |
| Inp | [427.00; 450.00] |
|
|
| Inp | 428.50 | NIST | |
| Inp | 427.90 | NIST | |
| Inp | 429.00 | NIST | |
| Inp | 430.00 | NIST | |
| Inp | 430.00 | NIST | |
| Inp | 430.00 | NIST | |
| Inp | 448.00 | NIST | |
| Inp | 427.00 | NIST | |
| Inp | 450.00 | NIST | |
| Inp | 441.00 | NIST | |
| Inp | 427.00 | NIST | |
| Inp | 450.00 | NIST | |
| Inp | 428.50 | NIST | |
| Inp | 430.00 | NIST | |
| I | [540.00; 562.00] |
|
|
| I | 562.00 | NIST | |
| I | 540.00 | NIST | |
| I | 562.00 | NIST | |
| S°liquid | 206.19 | J/mol×K | NIST |
| Tboil | [283.50; 291.70] | K |
|
| Tboil | 284.00 | K | KDB |
| Tboil | 284.00 | K | NIST |
| Tboil | 291.70 ± 2.00 | K | NIST |
| Tboil | 284.06 ± 0.30 | K | NIST |
| Tboil | 283.50 ± 0.50 | K | NIST |
| Tc | 443.70 | K | KDB |
| Tfus | [136.94; 137.00] | K |
|
| Tfus | 137.00 | K | KDB |
| Tfus | 136.94 ± 0.05 | K | NIST |
| Tfus | 136.96 ± 0.02 | K | NIST |
| Ttriple | [136.92; 136.95] | K |
|
| Ttriple | 136.92 ± 0.06 | K | NIST |
| Ttriple | 136.95 ± 0.05 | K | NIST |
| Ttriple | 136.94 ± 0.08 | K | NIST |
| Vc | 0.219 | m3/kmol | KDB |
| Zc | 0.2665410 | KDB | |
| Zra | 0.27 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [81.17; 110.00] | J/mol×K | [290.87; 467.79] |
|
| Cp,gas | 81.17 | J/mol×K | 290.87 | Joback Calculated Property |
| Cp,gas | 86.28 | J/mol×K | 320.36 | Joback Calculated Property |
| Cp,gas | 91.27 | J/mol×K | 349.84 | Joback Calculated Property |
| Cp,gas | 96.14 | J/mol×K | 379.33 | Joback Calculated Property |
| Cp,gas | 100.88 | J/mol×K | 408.82 | Joback Calculated Property |
| Cp,gas | 105.51 | J/mol×K | 438.30 | Joback Calculated Property |
| Cp,gas | 110.00 | J/mol×K | 467.79 | Joback Calculated Property |
| Cp,liquid | 122.80 | J/mol×K | 290.00 | NIST |
| ΔfusH | [6.95; 6.96] | kJ/mol | [136.90; 136.92] |
|
| ΔfusH | 6.95 | kJ/mol | 136.90 | NIST |
| ΔfusH | 6.96 | kJ/mol | 136.90 | NIST |
| ΔfusH | 6.96 | kJ/mol | 136.92 | NIST |
| ΔvapH | [24.02; 26.40] | kJ/mol | [223.50; 284.00] |
|
| ΔvapH | 26.40 | kJ/mol | 223.50 | NIST |
| ΔvapH | 25.20 | kJ/mol | 237.50 | NIST |
| ΔvapH | 25.30 | kJ/mol | 267.00 | NIST |
| ΔvapH | 24.60 ± 0.10 | kJ/mol | 273.00 | NIST |
| ΔvapH | 24.62 | kJ/mol | 273.24 | NIST |
| ΔvapH | 24.60 ± 0.30 | kJ/mol | 273.25 | NIST |
| ΔvapH | 24.02 | kJ/mol | 284.00 | NIST |
| ΔvapH | 24.27 | kJ/mol | 284.00 | KDB |
| ρl | 652.00 | kg/m3 | 293.00 | KDB |
| ΔfusS | 50.84 | J/mol×K | 136.92 | NIST |
| γ | 0.02 | N/m | 298.20 | KDB |
| ΔvapS | 90.11 | J/mol×K | 273.24 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [202.67; 304.33] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.42524e+01 | |||
| Coefficient B | -2.52653e+03 | |||
| Coefficient C | -2.17500e+01 | |||
| Temperature range, min. | 202.67 | |||
| Temperature range, max. | 304.33 | |||
| Pvap | 1.33 | kPa | 202.67 | Calculated Property |
| Pvap | 3.03 | kPa | 213.97 | Calculated Property |
| Pvap | 6.28 | kPa | 225.26 | Calculated Property |
| Pvap | 12.07 | kPa | 236.56 | Calculated Property |
| Pvap | 21.72 | kPa | 247.85 | Calculated Property |
| Pvap | 36.96 | kPa | 259.15 | Calculated Property |
| Pvap | 59.93 | kPa | 270.44 | Calculated Property |
| Pvap | 93.18 | kPa | 281.74 | Calculated Property |
| Pvap | 139.65 | kPa | 293.03 | Calculated Property |
| Pvap | 202.64 | kPa | 304.33 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Butadiene.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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