- InChI
- InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
- InChI Key
- KDKYADYSIPSCCQ-UHFFFAOYSA-N
- Formula
- C4H6
- SMILES
- C#CCC
- Molecular Weight1
- 54.09
- CAS
- 107-00-6
- Other Names
-
- Butyne-1
- C2H5C«equiv»CH
- C2H5C«equiv»CH
- ETHYLACETYLENE
- ETHYLETHYNE
- Ethyl acetylene, inhibited
- UN 2452
- but-1-yne
- ω : Acentric Factor.
- ΔcH°gas : Standard gas enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- 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).
- 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).
- ρc : Critical density (kg/m3).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- γ : Surface Tension (N/m).
- ΔvapS : Entropy of vaporization at a given temperature (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/kmol).
- Zc : Critical Compressibility.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1182 | KDB | |
| ΔcH°gas | -2596.80 ± 0.84 | kJ/mol | NIST |
| μ | 0.80 | debye | KDB |
| ΔfG° | 202.20 | kJ/mol | KDB |
| Δc,grossH | 2572.53 | kJ/mol | KDB |
| Δc,netH | 2440.527 | kJ/mol | KDB |
| ΔfH°gas | [165.20; 166.10] | kJ/mol |
|
| ΔfH°gas | 165.30 | kJ/mol | KDB |
| ΔfH°gas | 165.20 ± 0.88 | kJ/mol | NIST |
| ΔfH°gas | 166.10 ± 2.10 | kJ/mol | NIST |
| ΔfusH° | 9.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [23.38; 23.79] | kJ/mol |
|
| ΔvapH° | 23.79 | kJ/mol | NIST |
| ΔvapH° | 23.70 | kJ/mol | NIST |
| ΔvapH° | 23.38 | kJ/mol | NIST |
| IE | [10.18; 10.20] | eV |
|
| IE | 10.18 ± 0.01 | eV | NIST |
| IE | Outlier 10.20 ± 0.02 | eV | NIST |
| IE | 10.18 ± 0.01 | eV | NIST |
| IE | 10.18 | eV | NIST |
| IE | 10.18 | eV | NIST |
| IE | 10.18 ± 0.01 | eV | NIST |
| log10WS | [-1.24; -1.24] |
|
|
| log10WS | -1.24 | Aq. Sol... | |
| log10WS | -1.24 | Estimat... | |
| logPoct/wat | 1.030 | Crippen Calculated Property | |
| McVol | 58.620 | ml/mol | McGowan Calculated Property |
| Pc | [4600.00; 4600.00] | kPa |
|
| Pc | 4600.00 | kPa | KDB |
| Pc | 4600.00 ± 200.00 | kPa | NIST |
| ρc | 259.63 ± 10.82 | kg/m3 | NIST |
| Inp | [385.00; 424.00] |
|
|
| Inp | 414.00 | NIST | |
| Inp | 385.00 | NIST | |
| Inp | 385.00 | NIST | |
| Inp | 385.00 | NIST | |
| Inp | 385.00 | NIST | |
| Inp | 420.00 | NIST | |
| Inp | 424.00 | NIST | |
| Inp | 408.00 | NIST | |
| Inp | 417.00 | NIST | |
| Inp | 416.00 | NIST | |
| Inp | 385.00 | NIST | |
| Inp | 385.00 | NIST | |
| Inp | 424.00 | NIST | |
| S°liquid | 197.48 | J/mol×K | NIST |
| Tboil | 281.23 | K | KDB |
| Tc | [440.00; 463.60] | K |
|
| Tc | 440.00 | K | KDB |
| Tc | 440.00 ± 2.00 | K | NIST |
| Tc | 463.60 | K | NIST |
| Tfus | [147.28; 150.65] | K |
|
| Tfus | 147.43 | K | KDB |
| Tfus | 147.45 | K | Aq. Sol... |
| Tfus | 147.28 ± 0.20 | K | NIST |
| Tfus | 147.39 ± 0.50 | K | NIST |
| Tfus | 147.49 ± 0.30 | K | NIST |
| Tfus | 147.49 ± 0.20 | K | NIST |
| Tfus | Outlier 150.65 ± 0.60 | K | NIST |
| Ttriple | [147.41; 147.45] | K |
|
| Ttriple | 147.45 ± 0.08 | K | NIST |
| Ttriple | 147.41 ± 0.06 | K | NIST |
| Vc | [0.208; 0.208] | m3/kmol |
|
| Vc | 0.208 | m3/kmol | KDB |
| Vc | 0.208 | m3/kmol | NIST |
| Zc | 0.2615360 | KDB | |
| Zra | 0.27 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [80.74; 110.68] | J/mol×K | [281.04; 454.05] |
|
| Cp,gas | 80.74 | J/mol×K | 281.04 | Joback Calculated Property |
| Cp,gas | 86.28 | J/mol×K | 309.88 | Joback Calculated Property |
| Cp,gas | 91.59 | J/mol×K | 338.71 | Joback Calculated Property |
| Cp,gas | 96.68 | J/mol×K | 367.55 | Joback Calculated Property |
| Cp,gas | 101.55 | J/mol×K | 396.38 | Joback Calculated Property |
| Cp,gas | 106.22 | J/mol×K | 425.22 | Joback Calculated Property |
| Cp,gas | 110.68 | J/mol×K | 454.05 | Joback Calculated Property |
| Cp,liquid | 132.42 | J/mol×K | 280.00 | NIST |
| ΔfusH | [6.03; 6.03] | kJ/mol | [147.40; 147.43] |
|
| ΔfusH | 6.03 | kJ/mol | 147.40 | NIST |
| ΔfusH | 6.03 | kJ/mol | 147.40 | NIST |
| ΔfusH | 6.03 | kJ/mol | 147.43 | NIST |
| ΔvapH | [24.50; 26.00] | kJ/mol | [247.00; 281.23] |
|
| ΔvapH | 26.00 | kJ/mol | 247.00 | NIST |
| ΔvapH | 25.80 ± 0.10 | kJ/mol | 263.00 | NIST |
| ΔvapH | 24.50 ± 0.10 | kJ/mol | 281.00 | NIST |
| ΔvapH | 24.98 | kJ/mol | 281.20 | KDB |
| ΔvapH | 24.52 | kJ/mol | 281.20 | NIST |
| ΔvapH | 24.52 | kJ/mol | 281.23 | NIST |
| ρl | 650.00 | kg/m3 | 289.00 | KDB |
| ΔfusS | 40.89 | J/mol×K | 147.43 | NIST |
| γ | 0.02 | N/m | 273.20 | KDB |
| ΔvapS | 87.20 | J/mol×K | 281.23 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [205.17; 300.05] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.44978e+01 | |||
| Coefficient B | -2.46519e+03 | |||
| Coefficient C | -3.16930e+01 | |||
| Temperature range, min. | 205.17 | |||
| Temperature range, max. | 300.05 | |||
| Pvap | 1.33 | kPa | 205.17 | Calculated Property |
| Pvap | 3.01 | kPa | 215.71 | Calculated Property |
| Pvap | 6.22 | kPa | 226.25 | Calculated Property |
| Pvap | 11.92 | kPa | 236.80 | Calculated Property |
| Pvap | 21.46 | kPa | 247.34 | Calculated Property |
| Pvap | 36.56 | kPa | 257.88 | Calculated Property |
| Pvap | 59.40 | kPa | 268.42 | Calculated Property |
| Pvap | 92.60 | kPa | 278.97 | Calculated Property |
| Pvap | 139.20 | kPa | 289.51 | Calculated Property |
| Pvap | 202.66 | kPa | 300.05 | Calculated Property |
| Pvap | [1.06e-03; 4904.60] | kPa | [147.43; 443.20] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 8.85412e+01 | |||
| Coefficient B | -5.68731e+03 | |||
| Coefficient C | -1.14326e+01 | |||
| Coefficient D | 1.25220e-05 | |||
| Temperature range, min. | 147.43 | |||
| Temperature range, max. | 443.20 | |||
| Pvap | 1.06e-03 | kPa | 147.43 | Calculated Property |
| Pvap | 0.14 | kPa | 180.29 | Calculated Property |
| Pvap | 3.09 | kPa | 213.16 | Calculated Property |
| Pvap | 25.55 | kPa | 246.02 | Calculated Property |
| Pvap | 115.27 | kPa | 278.88 | Calculated Property |
| Pvap | 353.04 | kPa | 311.75 | Calculated Property |
| Pvap | 837.68 | kPa | 344.61 | Calculated Property |
| Pvap | 1674.48 | kPa | 377.47 | Calculated Property |
| Pvap | 2980.25 | kPa | 410.34 | Calculated Property |
| Pvap | 4904.60 | kPa | 443.20 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butyne.
Sources
- KDB Vapor Pressure Data
- 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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