- InChI
- InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
- InChI Key
- PAKGDPSCXSUALC-UHFFFAOYSA-N
- Formula
- C5H8
- SMILES
- C=C=C(C)C
- Molecular Weight1
- 68.12
- CAS
- 598-25-4
- Other Names
-
- 1,1-DIMETHYLALLENE
- 1,1-DIMETHYLALLYLENE
- 2-METHYL-2,3-BUTADIENE
- 3,3-Dimethylallene
- 3-Methyl-1,2-butadiene
- 3-methylbuta-1,2-diene
- CH2=C=C(CH3)2
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- 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).
- ΔfH°liquid : Liquid phase 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).
- n0 : Refractive Index.
- 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°gas : Molar entropy at standard conditions (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- γ : Surface Tension (N/m).
- 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.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1600 | KDB | |
| ΔcH°liquid | -3212.10 ± 0.42 | kJ/mol | NIST |
| ΔfG° | 198.70 | kJ/mol | KDB |
| Δc,grossH | 3212.06 | kJ/mol | KDB |
| Δc,netH | 3035.994 | kJ/mol | KDB |
| ΔfH°gas | [129.07; 129.80] | kJ/mol |
|
| ΔfH°gas | 129.80 | kJ/mol | KDB |
| ΔfH°gas | 129.07 ± 0.57 | kJ/mol | NIST |
| ΔfH°gas | 129.10 | kJ/mol | NIST |
| ΔfH°liquid | 101.20 ± 0.50 | kJ/mol | NIST |
| ΔfusH° | 8.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [27.90; 28.00] | kJ/mol |
|
| ΔvapH° | 27.90 ± 0.28 | kJ/mol | NIST |
| ΔvapH° | 28.00 | kJ/mol | NIST |
| IE | [8.90; 8.95] | eV |
|
| IE | 8.90 | eV | NIST |
| IE | 8.95 ± 0.02 | eV | NIST |
| IE | 8.95 | eV | NIST |
| log10WS | -1.64 | Crippen Calculated Property | |
| logPoct/wat | 1.737 | Crippen Calculated Property | |
| McVol | 72.710 | ml/mol | McGowan Calculated Property |
| Pc | 4110.00 | kPa | KDB |
| Inp | [510.00; 535.50] |
|
|
| Inp | 512.00 | NIST | |
| Inp | 532.00 | NIST | |
| Inp | 510.00 | NIST | |
| Inp | 510.00 | NIST | |
| Inp | 512.00 | NIST | |
| Inp | 511.00 | NIST | |
| Inp | 511.00 | NIST | |
| Inp | 510.00 | NIST | |
| Inp | 531.00 | NIST | |
| Inp | 513.00 | NIST | |
| Inp | 535.50 | NIST | |
| Inp | 524.00 | NIST | |
| Inp | 526.00 | NIST | |
| Inp | 531.00 | NIST | |
| I | [612.00; 634.00] |
|
|
| I | 634.00 | NIST | |
| I | 612.00 | NIST | |
| S°gas | 321.21 | J/mol×K | NIST |
| S°liquid | 231.79 | J/mol×K | NIST |
| Tboil | 314.00 | K | KDB |
| Tc | 496.00 | K | KDB |
| Tfus | [159.50; 159.52] | K |
|
| Tfus | 159.50 | K | KDB |
| Tfus | 159.51 ± 0.03 | K | NIST |
| Tfus | 159.51 ± 0.02 | K | NIST |
| Tfus | 159.52 ± 0.01 | K | NIST |
| Ttriple | 159.53 ± 0.05 | K | NIST |
| Vc | 0.267 | m3/kmol | KDB |
| Zc | 0.2660940 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [109.14; 148.28] | J/mol×K | [313.63; 495.45] |
|
| Cp,gas | 109.14 | J/mol×K | 313.63 | Joback Calculated Property |
| Cp,gas | 116.18 | J/mol×K | 343.93 | Joback Calculated Property |
| Cp,gas | 123.01 | J/mol×K | 374.24 | Joback Calculated Property |
| Cp,gas | 129.63 | J/mol×K | 404.54 | Joback Calculated Property |
| Cp,gas | 136.05 | J/mol×K | 434.84 | Joback Calculated Property |
| Cp,gas | 142.27 | J/mol×K | 465.15 | Joback Calculated Property |
| Cp,gas | 148.28 | J/mol×K | 495.45 | Joback Calculated Property |
| Cp,liquid | [151.10; 152.42] | J/mol×K | [298.15; 298.15] |
|
| Cp,liquid | 152.42 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 151.10 | J/mol×K | 298.15 | NIST |
| ΔfusH | [7.95; 7.96] | kJ/mol | [159.50; 159.53] |
|
| ΔfusH | 7.95 | kJ/mol | 159.50 | NIST |
| ΔfusH | 7.95 | kJ/mol | 159.50 | NIST |
| ΔfusH | 7.96 | kJ/mol | 159.53 | NIST |
| ΔvapH | [27.24; 31.60] | kJ/mol | [227.50; 314.00] |
|
| ΔvapH | 31.60 | kJ/mol | 227.50 | NIST |
| ΔvapH | 31.00 | kJ/mol | 240.00 | NIST |
| ΔvapH | 29.90 | kJ/mol | 287.50 | NIST |
| ΔvapH | 29.00 | kJ/mol | 296.50 | NIST |
| ΔvapH | 27.24 | kJ/mol | 314.00 | KDB |
| n0 | 1.41692 | 298.15 | KDB | |
| ρl | 686.00 | kg/m3 | 293.00 | KDB |
| ΔfusS | 49.87 | J/mol×K | 159.53 | NIST |
| γ | 0.02 | N/m | 298.20 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [226.46; 333.46] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41686e+01 | |||
| Coefficient B | -2.61851e+03 | |||
| Coefficient C | -3.78190e+01 | |||
| Temperature range, min. | 226.46 | |||
| Temperature range, max. | 333.46 | |||
| Pvap | 1.33 | kPa | 226.46 | Calculated Property |
| Pvap | 3.04 | kPa | 238.35 | Calculated Property |
| Pvap | 6.31 | kPa | 250.24 | Calculated Property |
| Pvap | 12.12 | kPa | 262.13 | Calculated Property |
| Pvap | 21.81 | kPa | 274.02 | Calculated Property |
| Pvap | 37.11 | kPa | 285.90 | Calculated Property |
| Pvap | 60.13 | kPa | 297.79 | Calculated Property |
| Pvap | 93.40 | kPa | 309.68 | Calculated Property |
| Pvap | 139.84 | kPa | 321.57 | Calculated Property |
| Pvap | 202.67 | kPa | 333.46 | Calculated Property |
| Pvap | [7.25e-04; 4077.13] | kPa | [159.53; 496.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 6.02254e+01 | |||
| Coefficient B | -5.23197e+03 | |||
| Coefficient C | -6.85750e+00 | |||
| Coefficient D | 4.86827e-06 | |||
| Temperature range, min. | 159.53 | |||
| Temperature range, max. | 496.00 | |||
| Pvap | 7.25e-04 | kPa | 159.53 | Calculated Property |
| Pvap | 0.09 | kPa | 196.92 | Calculated Property |
| Pvap | 2.10 | kPa | 234.30 | Calculated Property |
| Pvap | 18.06 | kPa | 271.69 | Calculated Property |
| Pvap | 85.15 | kPa | 309.07 | Calculated Property |
| Pvap | 272.44 | kPa | 346.46 | Calculated Property |
| Pvap | 670.79 | kPa | 383.84 | Calculated Property |
| Pvap | 1376.61 | kPa | 421.23 | Calculated Property |
| Pvap | 2482.24 | kPa | 458.61 | Calculated Property |
| Pvap | 4077.13 | kPa | 496.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Butadiene, 3-methyl-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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