- InChI
- InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
- InChI Key
- BOFLDKIFLIFLJA-UHFFFAOYSA-N
- Formula
- C5H6
- SMILES
- C#CC(=C)C
- Molecular Weight1
- 66.10
- CAS
- 78-80-8
- Other Names
-
- Isopropenylacetylene
- CH2=C(CH3)C«equiv»CH
- 2-Methyl-1-buten-3-yne
- 2-Methylbut-1-en-3-yne
- Valylene
- 3-Methyl-3-buten-1-yne
- 2-Methylbutenyne
- 2-Methyl-1-butenyne
- 1-Butene-3-yne, 2-methyl-
- NSC 9296
- 3-Methyl-3-butene-1-yne
- 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).
- ΔfH°liquid : Liquid phase 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).
- Inp : Non-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 |
|---|---|---|---|
| ΔcH°liquid | -3056.00 ± 0.80 | kJ/mol | NIST |
| ΔfG° | 293.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 259.00 | kJ/mol | NIST |
| ΔfH°liquid | 231.00 ± 0.80 | kJ/mol | NIST |
| ΔfusH° | 9.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 27.00 ± 1.00 | kJ/mol | NIST |
| IE | [9.23; 10.10] | eV |
|
| IE | 9.25 ± 0.02 | eV | NIST |
| IE | 9.23 ± 0.01 | eV | NIST |
| IE | 9.27 ± 0.02 | eV | NIST |
| IE | 10.10 | eV | NIST |
| IE | 9.30 ± 0.03 | eV | NIST |
| log10WS | -1.56 | Crippen Calculated Property | |
| logPoct/wat | 1.196 | Crippen Calculated Property | |
| McVol | 68.410 | ml/mol | McGowan Calculated Property |
| Pc | 4426.72 | kPa | Joback Calculated Property |
| Inp | [456.00; 457.00] |
|
|
| Inp | 456.00 | NIST | |
| Inp | 457.00 | NIST | |
| Inp | 457.00 | NIST | |
| Inp | 456.00 | NIST | |
| Inp | 456.00 | NIST | |
| Tboil | [305.20; 307.00] | K |
|
| Tboil | 305.30 ± 0.30 | K | NIST |
| Tboil | 305.20 | K | NIST |
| Tboil | 305.40 ± 1.50 | K | NIST |
| Tboil | 307.00 ± 5.00 | K | NIST |
| Tc | 482.63 | K | Joback Calculated Property |
| Tfus | 177.36 | K | Joback Calculated Property |
| Vc | 0.260 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [97.07; 132.43] | J/mol×K | [300.48; 482.63] |
|
| Cp,gas | 97.07 | J/mol×K | 300.48 | Joback Calculated Property |
| Cp,gas | 103.77 | J/mol×K | 330.84 | Joback Calculated Property |
| Cp,gas | 110.12 | J/mol×K | 361.20 | Joback Calculated Property |
| Cp,gas | 116.15 | J/mol×K | 391.55 | Joback Calculated Property |
| Cp,gas | 121.87 | J/mol×K | 421.91 | Joback Calculated Property |
| Cp,gas | 127.29 | J/mol×K | 452.27 | Joback Calculated Property |
| Cp,gas | 132.43 | J/mol×K | 482.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Buten-3-yne, 2-methyl-.
Sources
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