- InChI
- InChI=1S/C4H2/c1-3-4-2/h1-2H
- InChI Key
- LLCSWKVOHICRDD-UHFFFAOYSA-N
- Formula
- C4H2
- SMILES
- C#CC#C
- Molecular Weight1
- 50.06
- CAS
- 460-12-8
- Other Names
-
- Biacetylene
- Biethynyl
- Butadiyne
- Diacetylene
- HC«equiv»CC«equiv»CH
- buta-1,3-diyne
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 737.20 | kJ/mol | NIST |
| BasG | 712.80 | kJ/mol | NIST |
| ΔfH°gas | 464.00 | kJ/mol | NIST |
| ΔfusH° | 12.07 | kJ/mol | Joback Calculated Property |
| IE | [10.10; 10.30] | eV |
|
| IE | 10.17 | eV | NIST |
| IE | 10.17 ± 0.02 | eV | NIST |
| IE | 10.10 ± 0.10 | eV | NIST |
| IE | 10.17 | eV | NIST |
| IE | 10.18 ± 0.00 | eV | NIST |
| IE | 10.17 ± 0.01 | eV | NIST |
| IE | Outlier 10.30 | eV | NIST |
| logPoct/wat | 0.253 | Crippen Calculated Property | |
| McVol | 50.020 | ml/mol | McGowan Calculated Property |
| Inp | [428.00; 445.00] |
|
|
| Inp | 431.00 | NIST | |
| Inp | 445.00 | NIST | |
| Inp | 428.00 | NIST | |
| Inp | 430.00 | NIST | |
| Inp | 428.00 | NIST | |
| Tboil | [281.90; 286.80] | K |
|
| Tboil | 283.50 | K | NIST |
| Tboil | 283.65 ± 1.00 | K | NIST |
| Tboil | 283.00 ± 1.50 | K | NIST |
| Tboil | 282.90 ± 2.00 | K | NIST |
| Tboil | 281.90 ± 2.00 | K | NIST |
| Tboil | Outlier 286.80 ± 2.00 | K | NIST |
| Tfus | [237.00; 263.00] | K |
|
| Tfus | 263.00 ± 2.00 | K | NIST |
| Tfus | 237.70 ± 2.50 | K | NIST |
| Tfus | 237.00 ± 3.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [67.77; 84.61] | J/mol×K | [271.16; 457.28] |
|
| Cp,gas | 67.77 | J/mol×K | 271.16 | Joback Calculated Property |
| Cp,gas | 71.10 | J/mol×K | 302.18 | Joback Calculated Property |
| Cp,gas | 74.21 | J/mol×K | 333.20 | Joback Calculated Property |
| Cp,gas | 77.10 | J/mol×K | 364.22 | Joback Calculated Property |
| Cp,gas | 79.79 | J/mol×K | 395.24 | Joback Calculated Property |
| Cp,gas | 82.29 | J/mol×K | 426.26 | Joback Calculated Property |
| Cp,gas | 84.61 | J/mol×K | 457.28 | Joback Calculated Property |
| ΔsubH | [36.20; 36.30] | kJ/mol | [211.00; 211.00] |
|
| ΔsubH | 36.30 | kJ/mol | 211.00 | NIST |
| ΔsubH | 36.20 | kJ/mol | 211.00 | NIST |
| ΔvapH | [25.40; 33.40] | kJ/mol | [211.00; 260.00] |
|
| ΔvapH | 33.40 | kJ/mol | 211.00 | NIST |
| ΔvapH | 25.40 | kJ/mol | 234.00 | NIST |
| ΔvapH | 26.40 | kJ/mol | 236.50 | NIST |
| ΔvapH | 26.10 | kJ/mol | 260.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [212.36; 303.03] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.29299e+01 | |||
| Coefficient B | -1.73811e+03 | |||
| Coefficient C | -7.48820e+01 | |||
| Temperature range, min. | 212.36 | |||
| Temperature range, max. | 303.03 | |||
| Pvap | 1.33 | kPa | 212.36 | Calculated Property |
| Pvap | 3.16 | kPa | 222.43 | Calculated Property |
| Pvap | 6.71 | kPa | 232.51 | Calculated Property |
| Pvap | 13.01 | kPa | 242.58 | Calculated Property |
| Pvap | 23.40 | kPa | 252.66 | Calculated Property |
| Pvap | 39.54 | kPa | 262.73 | Calculated Property |
| Pvap | 63.32 | kPa | 272.81 | Calculated Property |
| Pvap | 96.89 | kPa | 282.88 | Calculated Property |
| Pvap | 142.54 | kPa | 292.96 | Calculated Property |
| Pvap | 202.67 | kPa | 303.03 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Butadiyne.
Sources
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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