- InChI
- InChI=1S/C3H4/c1-3-2/h1H,2H3
- InChI Key
- MWWATHDPGQKSAR-UHFFFAOYSA-N
- Formula
- C3H4
- SMILES
- C#CC
- Molecular Weight1
- 40.06
- CAS
- 74-99-7
- Other Names
-
- 1-Propyne
- Acetylene, methyl-
- Allylene
- CH3C«equiv»CH
- Methylacetylene
- Propine
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- NFPA Safety : NFPA Safety Rating.
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρc : Critical density (kg/m3).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- 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 | 0.2150 | KDB | |
| PAff | 748.00 | kJ/mol | NIST |
| BasG | 723.00 | kJ/mol | NIST |
| μ | 0.70 | debye | KDB |
| ΔfG° | 194.60 | kJ/mol | KDB |
| Δc,grossH | 1924.64 | kJ/mol | KDB |
| Δc,netH | 1832.592 | kJ/mol | KDB |
| ΔfH°gas | [185.40; 185.60] | kJ/mol |
|
| ΔfH°gas | 185.60 | kJ/mol | KDB |
| ΔfH°gas | 185.40 ± 0.88 | kJ/mol | NIST |
| ΔfusH° | 6.50 | kJ/mol | Joback Calculated Property |
| IE | [10.35; 10.54] | eV |
|
| IE | 10.36 ± 0.01 | eV | NIST |
| IE | 10.37 | eV | NIST |
| IE | 10.37 ± 0.01 | eV | NIST |
| IE | 10.38 ± 0.01 | eV | NIST |
| IE | 10.37 ± 0.02 | eV | NIST |
| IE | 10.36 ± 0.01 | eV | NIST |
| IE | 10.37 | eV | NIST |
| IE | 10.36 | eV | NIST |
| IE | 10.37 ± 0.01 | eV | NIST |
| IE | 10.37 | eV | NIST |
| IE | 10.35 ± 0.01 | eV | NIST |
| IE | 10.36 ± 0.02 | eV | NIST |
| IE | 10.38 ± 0.02 | eV | NIST |
| IE | 10.37 ± 0.01 | eV | NIST |
| IE | Outlier 10.50 ± 0.10 | eV | NIST |
| IE | 10.36 | eV | NIST |
| IE | 10.36 ± 0.01 | eV | NIST |
| IE | 10.37 | eV | NIST |
| IE | Outlier 10.54 | eV | NIST |
| IE | 10.36 | eV | NIST |
| log10WS | -0.41 | Estimated Solubility | |
| logPoct/wat | 0.639 | Crippen Calculated Property | |
| McVol | 44.530 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 4 | KDB | |
| NFPA Health | 2 | KDB | |
| NFPA Safety | 2 | KDB | |
| Pc | [5627.59; 5630.00] | kPa |
|
| Pc | 5630.00 | kPa | KDB |
| Pc | 5630.00 ± 20.00 | kPa | NIST |
| Pc | 5627.59 ± 5.06 | kPa | NIST |
| ρc | [244.91; 245.19] | kg/m3 |
|
| ρc | 245.19 ± 0.80 | kg/m3 | NIST |
| ρc | 244.91 ± 0.40 | kg/m3 | NIST |
| Inp | [297.00; 340.00] |
|
|
| Inp | 339.00 | NIST | |
| Inp | 323.60 | NIST | |
| Inp | 311.00 | NIST | |
| Inp | 316.00 | NIST | |
| Inp | 297.00 | NIST | |
| Inp | 299.00 | NIST | |
| Inp | 340.00 | NIST | |
| Inp | 328.00 | NIST | |
| Inp | 334.00 | NIST | |
| Inp | 339.00 | NIST | |
| Inp | 330.00 | NIST | |
| Inp | 299.00 | NIST | |
| Inp | 328.00 | NIST | |
| Tboil | [244.70; 250.65] | K |
|
| Tboil | 249.90 | K | KDB |
| Tboil | 249.90 | K | NIST |
| Tboil | 250.00 | K | NIST |
| Tboil | 249.95 ± 1.00 | K | NIST |
| Tboil | 249.85 ± 1.00 | K | NIST |
| Tboil | 250.45 ± 1.00 | K | NIST |
| Tboil | 249.90 ± 0.30 | K | NIST |
| Tboil | 249.93 ± 0.30 | K | NIST |
| Tboil | 249.93 ± 0.20 | K | NIST |
| Tboil | 249.95 ± 0.50 | K | NIST |
| Tboil | 249.93 ± 0.20 | K | NIST |
| Tboil | 249.93 ± 0.30 | K | NIST |
| Tboil | 250.65 ± 1.50 | K | NIST |
| Tboil | 249.92 ± 0.10 | K | NIST |
| Tboil | 250.00 ± 1.00 | K | NIST |
| Tboil | 250.15 ± 1.00 | K | NIST |
| Tboil | 249.35 ± 0.50 | K | NIST |
| Tboil | 250.15 ± 1.50 | K | NIST |
| Tboil | Outlier 244.70 ± 0.30 | K | NIST |
| Tboil | 249.65 ± 0.50 | K | NIST |
| Tc | [401.10; 402.40] | K |
|
| Tc | 402.40 | K | KDB |
| Tc | 402.40 ± 0.20 | K | NIST |
| Tc | 402.38 ± 0.05 | K | NIST |
| Tc | 401.10 ± 0.50 | K | NIST |
| Tfus | [169.50; 170.49] | K |
|
| Tfus | 170.40 | K | KDB |
| Tfus | 170.49 ± 0.30 | K | NIST |
| Tfus | 170.21 ± 0.40 | K | NIST |
| Tfus | 170.21 ± 0.50 | K | NIST |
| Tfus | Outlier 169.50 ± 0.10 | K | NIST |
| Tfus | 170.21 ± 0.30 | K | NIST |
| Tfus | 170.41 ± 0.10 | K | NIST |
| Ttriple | 168.50 ± 0.30 | K | NIST |
| Vc | [0.164; 0.164] | m3/kmol |
|
| Vc | 0.164 | m3/kmol | KDB |
| Vc | 0.164 | m3/kmol | NIST |
| Zc | 0.2751260 | KDB | |
| Zra | 0.27 | KDB |
Cheméo can also estimate Enthalpy of vaporization at standard conditions for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [57.57; 69.12] | J/mol×K | [272.28; 369.21] |
|
| Cp,gas | 57.57 | J/mol×K | 272.28 | NIST |
| Cp,gas | 61.00 | J/mol×K | 299.59 | NIST |
| Cp,gas | 65.10 | J/mol×K | 332.83 | NIST |
| Cp,gas | 69.12 | J/mol×K | 369.21 | NIST |
| ΔvapH | [20.80; 23.90] | kJ/mol | [208.50; 380.50] |
|
| ΔvapH | 23.90 | kJ/mol | 208.50 | NIST |
| ΔvapH | 23.00 | kJ/mol | 220.00 | NIST |
| ΔvapH | 23.40 | kJ/mol | 222.00 | NIST |
| ΔvapH | 21.40 | kJ/mol | 230.00 | NIST |
| ΔvapH | 22.13 | kJ/mol | 249.80 | KDB |
| ΔvapH | 22.10 | kJ/mol | 275.00 | NIST |
| ΔvapH | 23.20 | kJ/mol | 277.50 | NIST |
| ΔvapH | 20.80 | kJ/mol | 329.50 | NIST |
| ΔvapH | 21.20 | kJ/mol | 332.00 | NIST |
| ΔvapH | 21.60 | kJ/mol | 361.50 | NIST |
| ΔvapH | 21.90 | kJ/mol | 380.50 | NIST |
| ρl | 706.00 | kg/m3 | 223.00 | KDB |
| γ | 0.02 | N/m | 203.20 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.41; 6142.72] | kPa | [170.50; 402.38] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.44642e+01 | |||
| Coefficient B | -2.12600e+03 | |||
| Coefficient C | -3.20710e+01 | |||
| Temperature range, min. | 170.50 | |||
| Temperature range, max. | 402.38 | |||
| Pvap | 0.41 | kPa | 170.50 | Calculated Property |
| Pvap | 4.55 | kPa | 196.26 | Calculated Property |
| Pvap | 26.37 | kPa | 222.03 | Calculated Property |
| Pvap | 100.37 | kPa | 247.79 | Calculated Property |
| Pvap | 287.26 | kPa | 273.56 | Calculated Property |
| Pvap | 671.23 | kPa | 299.32 | Calculated Property |
| Pvap | 1350.99 | kPa | 325.09 | Calculated Property |
| Pvap | 2428.43 | kPa | 350.85 | Calculated Property |
| Pvap | 3998.64 | kPa | 376.62 | Calculated Property |
| Pvap | 6142.72 | kPa | 402.38 | Calculated Property |
| Pvap | [0.40; 5585.24] | kPa | [170.45; 402.39] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 6.57423e+01 | |||
| Coefficient B | -4.40094e+03 | |||
| Coefficient C | -8.01385e+00 | |||
| Coefficient D | 1.16420e-05 | |||
| Temperature range, min. | 170.45 | |||
| Temperature range, max. | 402.39 | |||
| Pvap | 0.40 | kPa | 170.45 | Calculated Property |
| Pvap | 4.28 | kPa | 196.22 | Calculated Property |
| Pvap | 24.42 | kPa | 221.99 | Calculated Property |
| Pvap | 91.66 | kPa | 247.76 | Calculated Property |
| Pvap | 258.54 | kPa | 273.53 | Calculated Property |
| Pvap | 596.27 | kPa | 299.31 | Calculated Property |
| Pvap | 1190.09 | kPa | 325.08 | Calculated Property |
| Pvap | 2137.99 | kPa | 350.85 | Calculated Property |
| Pvap | 3555.27 | kPa | 376.62 | Calculated Property |
| Pvap | 5585.24 | kPa | 402.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Propyne.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Joback Method
- KDB
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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