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- InChI
- InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
- InChI Key
- RRHGJUQNOFWUDK-UHFFFAOYSA-N
- Formula
- C5H8
- SMILES
- C=CC(=C)C
- Molecular Weight1
- 68.12
- CAS
- 78-79-5
- Other Names
- 1,3-Butadiene, 2-methyl-
- 2-Methyl-1,3-butadiene
- 2-Methylbuta-1,3-diene
- 2-Methylbutadiene
- 3-Methyl-1,3-butadiene
- CH2=C(CH3)CH=CH2
- Isopentadiene
- NSC 9237
- «beta»-Methylbivinyl
- Sources
- PAff: Proton affinity (kJ/mol).
- BasG: Gas basicity (kJ/mol).
- ΔcH°gas: Standard gas enthalpy of combustion (kJ/mol).
- 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).
- 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).
- logPoct/wat: Octanol/Water partition coefficient.
- Pc: Critical Pressure (kPa).
- 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).
- 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/kg-mol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 826.40 | kJ/mol | NIST |
| BasG | 797.60 | kJ/mol | NIST |
| ΔcH°gas | -3186.60 ± 0.96 | kJ/mol | NIST |
| ΔcH°liquid | -3158.20 ± 1.60 | kJ/mol | NIST |
| ΔfG° | 158.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 75.70 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 4.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 26.40 | kJ/mol | NIST |
| ΔvapH° | 26.80 ± 0.30 | kJ/mol | NIST |
| IE | [8.84; 9.04] | eV | 
|
| IE | 8.86 ± 0.02 | eV | NIST |
| IE | 8.85 ± 0.02 | eV | NIST |
| IE | 8.85 | eV | NIST |
| IE | 8.90 ± 0.10 | eV | NIST |
| IE | 8.89 | eV | NIST |
| IE | 8.85 ± 0.01 | eV | NIST |
| IE | 8.84 ± 0.01 | eV | NIST |
| IE | 8.85 | eV | NIST |
| IE | 8.85 | eV | NIST |
| IE | 8.87 | eV | NIST |
| IE | Outlier 9.04 | eV | NIST |
| logPoct/wat | 1.748 | Crippen Calculated Property | |
| Pc | 3862.67 | kPa | Joback Calculated Property |
| S°gas | 314.76 | J/mol×K | NIST |
| S°liquid | 228.28 | J/mol×K | NIST |
| S°liquid | 229.20 | J/mol×K | NIST |
| S°liquid | 229.30 | J/mol×K | NIST |
| Tboil | [306.00; 309.65] | K |
|
| Tboil | 307.30 | K | NIST |
| Tboil | 307.20 ± 2.00 | K | NIST |
| Tboil | 307.20 ± 1.00 | K | NIST |
| Tboil | 307.30 ± 0.50 | K | NIST |
| Tboil | 307.00 ± 1.50 | K | NIST |
| Tboil | 306.00 ± 2.00 | K | NIST |
| Tboil | 307.00 ± 0.60 | K | NIST |
| Tboil | 307.20 ± 0.50 | K | NIST |
| Tboil | 307.50 ± 0.50 | K | NIST |
| Tboil | 307.02 ± 0.60 | K | NIST |
| Tboil | 307.22 ± 0.20 | K | NIST |
| Tboil | 307.55 ± 1.50 | K | NIST |
| Tboil | 306.40 ± 1.00 | K | NIST |
| Tboil | 306.30 ± 1.00 | K | NIST |
| Tboil | 307.30 ± 0.50 | K | NIST |
| Tboil | Outlier 309.65 ± 1.00 | K | NIST |
| Tboil | 309.00 ± 2.00 | K | NIST |
| Tc | 480.20 | K | Joback Calculated Property |
| Tfus | [126.40; 153.00] | K |
|
| Tfus | 127.18 ± 0.05 | K | NIST |
| Tfus | 127.20 ± 0.03 | K | NIST |
| Tfus | 127.10 ± 0.40 | K | NIST |
| Tfus | 126.96 ± 0.20 | K | NIST |
| Tfus | 127.01 ± 0.10 | K | NIST |
| Tfus | 126.40 ± 0.40 | K | NIST |
| Tfus | Outlier 153.00 ± 10.00 | K | NIST |
| Ttriple | 127.27 ± 0.05 | K | NIST |
| Ttriple | 126.40 ± 0.20 | K | NIST |
| Vc | 0.279 | m3/kg-mol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | 101.90 | J/mol×K | 307.04 | Joback Calculated Property |
| Cp,liquid | 151.08 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 152.50 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 152.60 | J/mol×K | 298.2 | NIST |
| ΔfusH | [4.83; 4.92] | kJ/mol | [126.40; 127.30] |
|
 | ||||
| ΔfusH | 4.83 | kJ/mol | 126.4 | NIST |
| ΔfusH | 4.83 | kJ/mol | 126.4 | NIST |
| ΔfusH | 4.92 | kJ/mol | 127.27 | NIST |
| ΔfusH | 4.92 | kJ/mol | 127.3 | NIST |
| ΔfusH | 4.92 | kJ/mol | 127.3 | NIST |
| ΔvapH | [25.80; 31.50] | kJ/mol | [225.50; 307.20] |
|
 | ||||
| ΔvapH | 31.50 | kJ/mol | 225.5 | NIST |
| ΔvapH | 29.40 | kJ/mol | 237.5 | NIST |
| ΔvapH | 28.30 | kJ/mol | 285.0 | NIST |
| ΔvapH | 27.40 | kJ/mol | 288.0 | NIST |
| ΔvapH | 27.30 | kJ/mol | 299.0 | NIST |
| ΔvapH | 25.80 | kJ/mol | 307.2 | NIST |
| ΔfusS | 38.21 | J/mol×K | 126.4 | NIST |
| ΔfusS | 38.21 | J/mol×K | 126.4 | NIST |
| ΔfusS | 38.69 | J/mol×K | 127.27 | NIST |
Molecular Descriptors
| Joback and Reid Groups | |
|---|---|
| =CH2 | 2 |
| -CH3 | 1 |
| =C< | 1 |
| =CH- | 1 |
Similar Compounds
Find more compounds similar to 1,3-Butadiene, 2-methyl-.
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