- InChI
- InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3
- InChI Key
- SDJHPPZKZZWAKF-UHFFFAOYSA-N
- Formula
- C6H10
- SMILES
- C=C(C)C(=C)C
- Molecular Weight1
- 82.14
- CAS
- 513-81-5
- Other Names
-
- 2,3-Dimethyl-1,3-butadiene
- 2,3-Dimethylbuta-1,3-diene
- 2,3-Dimethylbutadiene
- 2,3-Dimethylenebutane
- Biisopropenyl
- CH2=C(CH3)C(CH3)=CH2
- Diisopropenyl
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 | 0.2708 | Relay (1.0) Calculated Property | |
| PAff | 835.00 | kJ/mol | NIST |
| BasG | 807.80 | kJ/mol | NIST |
| ΔcH°liquid | -3815.00 | kJ/mol | NIST |
| ΔfG° | 158.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 50.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 6.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 31.00 | kJ/mol | NIST |
| IE | [8.54; 8.76] | eV |
|
| IE | 8.66 ± 0.05 | eV | NIST |
| IE | 8.62 ± 0.02 | eV | NIST |
| IE | 8.66 | eV | NIST |
| IE | 8.62 | eV | NIST |
| IE | Outlier 8.54 ± 0.04 | eV | NIST |
| IE | 8.71 | eV | NIST |
| IE | 8.71 | eV | NIST |
| IE | 8.71 | eV | NIST |
| IE | 8.72 | eV | NIST |
| IE | 8.76 | eV | NIST |
| log10WS | [-2.40; -2.40] |
|
|
| log10WS | -2.40 | Aq. Solubility Prediction | |
| log10WS | -2.40 | Estimated Solubility | |
| logPoct/wat | 2.139 | Crippen Calculated Property | |
| McVol | 86.800 | ml/mol | McGowan Calculated Property |
| Pc | 3460.21 | kPa | Joback Calculated Property |
| Inp | [582.00; 616.00] |
|
|
| Inp | 612.00 | NIST | |
| Inp | 616.00 | NIST | |
| Inp | 616.00 | NIST | |
| Inp | 598.10 | NIST | |
| Inp | 598.30 | NIST | |
| Inp | 610.00 | NIST | |
| Inp | 611.00 | NIST | |
| Inp | 613.00 | NIST | |
| Inp | 613.00 | NIST | |
| Inp | 612.00 | NIST | |
| Inp | Outlier 582.00 | NIST | |
| Inp | 612.00 | NIST | |
| Inp | 614.00 | NIST | |
| Inp | 607.00 | NIST | |
| Inp | 612.00 | NIST | |
| Inp | 611.00 | NIST | |
| Inp | 611.00 | NIST | |
| Inp | 612.00 | NIST | |
| Inp | 616.00 | NIST | |
| Inp | Outlier 582.00 | NIST | |
| Inp | 612.00 | NIST | |
| I | 757.00 | NIST | |
| Tboil | [338.00; 344.15] | K |
|
| Tboil | 341.55 | K | KDB |
| Tboil | 342.00 | K | NIST |
| Tboil | 341.89 ± 0.40 | K | NIST |
| Tboil | 341.92 ± 0.40 | K | NIST |
| Tboil | 343.00 ± 2.00 | K | NIST |
| Tboil | 343.15 ± 2.00 | K | NIST |
| Tboil | Outlier 338.00 ± 4.00 | K | NIST |
| Tboil | 342.90 ± 2.00 | K | NIST |
| Tboil | 342.15 ± 2.00 | K | NIST |
| Tboil | 341.50 ± 1.00 | K | NIST |
| Tboil | 342.00 ± 1.00 | K | NIST |
| Tboil | 343.00 ± 2.00 | K | NIST |
| Tboil | 340.70 ± 2.00 | K | NIST |
| Tboil | 344.15 ± 2.00 | K | NIST |
| Tc | 528.87 | K | Relay (1.0) Calculated Property |
| Tfus | [196.89; 208.00] | K |
|
| Tfus | 197.13 | K | KDB |
| Tfus | 196.89 ± 0.40 | K | NIST |
| Tfus | 197.12 ± 0.05 | K | NIST |
| Tfus | 197.13 ± 0.03 | K | NIST |
| Tfus | 197.14 ± 0.02 | K | NIST |
| Tfus | 197.20 ± 0.50 | K | NIST |
| Tfus | Outlier 208.00 ± 10.00 | K | NIST |
| Vc | 0.340 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 32.20 | kJ/mol | 307.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [113.45; 271.31] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -7.93000e+00 | |||
| Coefficient B | 5.33640e-01 | |||
| Coefficient C | -3.53000e-04 | |||
| Coefficient D | 9.86000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 113.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 141.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 165.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 186.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 205.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 222.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 236.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 249.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 260.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 271.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [247.13; 366.06] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.39098e+01 | |||
| Coefficient B | -2.77268e+03 | |||
| Coefficient C | -4.35880e+01 | |||
| Temperature range, min. | 247.13 | |||
| Temperature range, max. | 366.06 | |||
| Pvap | 1.33 | kPa | 247.13 | Calculated Property |
| Pvap | 3.06 | kPa | 260.34 | Calculated Property |
| Pvap | 6.38 | kPa | 273.56 | Calculated Property |
| Pvap | 12.28 | kPa | 286.77 | Calculated Property |
| Pvap | 22.11 | kPa | 299.99 | Calculated Property |
| Pvap | 37.56 | kPa | 313.20 | Calculated Property |
| Pvap | 60.73 | kPa | 326.42 | Calculated Property |
| Pvap | 94.07 | kPa | 339.63 | Calculated Property |
| Pvap | 140.36 | kPa | 352.85 | Calculated Property |
| Pvap | 202.67 | kPa | 366.06 | Calculated Property |
| Pvap | [0.02; 3518.79] | kPa | [197.15; 526.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.70887e+01 | |||
| Coefficient B | -5.89288e+03 | |||
| Coefficient C | -7.86671e+00 | |||
| Coefficient D | 5.66614e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 197.15 | |||
| Temperature range, max. | 526.00 | |||
| Pvap | 0.02 | kPa | 197.15 | Calculated Property |
| Pvap | 0.49 | kPa | 233.69 | Calculated Property |
| Pvap | 5.19 | kPa | 270.23 | Calculated Property |
| Pvap | 28.99 | kPa | 306.77 | Calculated Property |
| Pvap | 105.70 | kPa | 343.31 | Calculated Property |
| Pvap | 288.85 | kPa | 379.84 | Calculated Property |
| Pvap | 645.24 | kPa | 416.38 | Calculated Property |
| Pvap | 1248.42 | kPa | 452.92 | Calculated Property |
| Pvap | 2176.95 | kPa | 489.46 | Calculated Property |
| Pvap | 3518.79 | kPa | 526.00 | Calculated Property |
| Pvap | [6.13; 101.10] | kPa | [273.19; 341.60] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.44422e+01 | |||
| Coefficient B | -3.02824e+03 | |||
| Coefficient C | -3.34160e+01 | |||
| Reference | Cummings and McLaughlin, 1955 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 273.19 | |||
| Temperature range, max. | 341.60 | |||
| Pvap | 6.13 | kPa | 273.19 | Calculated Property |
| Pvap | 9.03 | kPa | 280.79 | Calculated Property |
| Pvap | 13.01 | kPa | 288.39 | Calculated Property |
| Pvap | 18.35 | kPa | 295.99 | Calculated Property |
| Pvap | 25.38 | kPa | 303.59 | Calculated Property |
| Pvap | 34.49 | kPa | 311.20 | Calculated Property |
| Pvap | 46.11 | kPa | 318.80 | Calculated Property |
| Pvap | 60.72 | kPa | 326.40 | Calculated Property |
| Pvap | 78.86 | kPa | 334.00 | Calculated Property |
| Pvap | 101.10 | kPa | 341.60 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Butadiene, 2,3-dimethyl-.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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