- InChI
- InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
- InChI Key
- UEXCJVNBTNXOEH-UHFFFAOYSA-N
- Formula
- C8H6
- SMILES
- C#Cc1ccccc1
- Molecular Weight1
- 102.13
- CAS
- 536-74-3
- Other Names
-
- 1-Phenylethyne
- Acetylene, phenyl-
- Benzene, ethynyl-
- Ethinylbenzene
- Ethyne, phenyl-
- Ethynylbenzene
- Phenylacetylene
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- ΔfH°liquid : Liquid phase 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).
- Inp : Non-polar retention indices.
- I : 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | [828.90; 832.00] | kJ/mol |
|
| PAff | 832.00 | kJ/mol | NIST |
| PAff | 828.90 | kJ/mol | NIST |
| BasG | [798.70; 801.30] | kJ/mol |
|
| BasG | 801.30 | kJ/mol | NIST |
| BasG | 798.70 | kJ/mol | NIST |
| ΔcH°liquid | -4289.90 | kJ/mol | NIST |
| ΔfG° | 351.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 306.60 ± 1.70 | kJ/mol | NIST |
| ΔfH°liquid | [-261.00; 284.30] | kJ/mol |
|
| ΔfH°liquid | 284.30 ± 4.00 | kJ/mol | NIST |
| ΔfH°liquid | -261.00 | kJ/mol | NIST |
| ΔfusH° | 13.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 35.54 | kJ/mol | Joback Calculated Property |
| IE | [8.75; 9.56] | eV |
|
| IE | 8.82 ± 0.02 | eV | NIST |
| IE | 8.82 ± 0.00 | eV | NIST |
| IE | 8.82 ± 0.08 | eV | NIST |
| IE | 8.90 | eV | NIST |
| IE | 8.75 | eV | NIST |
| IE | 8.81 ± 0.01 | eV | NIST |
| IE | Outlier 9.56 ± 0.02 | eV | NIST |
| IE | 8.78 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 8.82 ± 0.02 | eV | NIST |
| IE | 8.78 | eV | NIST |
| IE | 8.88 ± 0.02 | eV | NIST |
| log10WS | -2.17 | Crippen Calculated Property | |
| logPoct/wat | 1.668 | Crippen Calculated Property | |
| McVol | 91.220 | ml/mol | McGowan Calculated Property |
| Pc | 4403.25 | kPa | Joback Calculated Property |
| Inp | [122.00; 881.00] |
|
|
| Inp | 870.00 | NIST | |
| Inp | 833.00 | NIST | |
| Inp | 830.00 | NIST | |
| Inp | 862.10 | NIST | |
| Inp | 875.00 | NIST | |
| Inp | 862.00 | NIST | |
| Inp | 830.40 | NIST | |
| Inp | 834.10 | NIST | |
| Inp | 830.40 | NIST | |
| Inp | 834.10 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 833.00 | NIST | |
| Inp | 875.00 | NIST | |
| Inp | 881.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 875.90 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 863.00 | NIST | |
| Inp | 862.00 | NIST | |
| Inp | Outlier 122.00 | NIST | |
| Inp | Outlier 122.10 | NIST | |
| Inp | Outlier 122.70 | NIST | |
| Inp | 881.00 | NIST | |
| I | [1354.00; 1372.00] |
|
|
| I | 1357.20 | NIST | |
| I | 1370.00 | NIST | |
| I | 1372.00 | NIST | |
| I | 1354.00 | NIST | |
| I | 1372.00 | NIST | |
| I | 1361.00 | NIST | |
| I | 1357.20 | NIST | |
| S°liquid | 221.20 | J/mol×K | NIST |
| Tboil | [412.65; 416.20] | K |
|
| Tboil | 416.00 ± 1.00 | K | NIST |
| Tboil | 416.20 | K | NIST |
| Tboil | 415.65 ± 1.50 | K | NIST |
| Tboil | 414.65 ± 3.00 | K | NIST |
| Tboil | 412.65 ± 1.50 | K | NIST |
| Tc | 625.47 | K | Joback Calculated Property |
| Tfus | 228.35 ± 0.40 | K | NIST |
| Ttriple | 228.04 ± 0.02 | K | NIST |
| Vc | 0.338 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.68; 204.88] | J/mol×K | [399.24; 625.47] |
|
| Cp,gas | 149.68 | J/mol×K | 399.24 | Joback Calculated Property |
| Cp,gas | 160.67 | J/mol×K | 436.95 | Joback Calculated Property |
| Cp,gas | 170.89 | J/mol×K | 474.65 | Joback Calculated Property |
| Cp,gas | 180.38 | J/mol×K | 512.36 | Joback Calculated Property |
| Cp,gas | 189.18 | J/mol×K | 550.06 | Joback Calculated Property |
| Cp,gas | 197.33 | J/mol×K | 587.77 | Joback Calculated Property |
| Cp,gas | 204.88 | J/mol×K | 625.47 | Joback Calculated Property |
| Cp,liquid | [179.50; 180.10] | J/mol×K | [298.15; 298.50] |
|
| Cp,liquid | 180.10 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 179.50 | J/mol×K | 298.50 | NIST |
| ΔfusH | [9.46; 9.46] | kJ/mol | [228.00; 228.04] |
|
| ΔfusH | 9.46 | kJ/mol | 228.00 | NIST |
| ΔfusH | 9.46 | kJ/mol | 228.00 | NIST |
| ΔfusH | 9.46 | kJ/mol | 228.04 | NIST |
| ΔvapH | [38.00; 45.20] | kJ/mol | [278.00; 364.50] |
|
| ΔvapH | 43.90 | kJ/mol | 278.00 | NIST |
| ΔvapH | 45.20 | kJ/mol | 281.00 | NIST |
| ΔvapH | 42.60 ± 0.10 | kJ/mol | 364.50 | NIST |
| ΔvapH | 40.40 ± 0.10 | kJ/mol | 364.50 | NIST |
| ΔvapH | 38.00 ± 0.20 | kJ/mol | 364.50 | NIST |
| ΔfusS | 41.50 | J/mol×K | 228.04 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [315.74; 418.69] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.72233e+01 | |||
| Coefficient B | -4.13406e+03 | |||
| Coefficient C | -7.16380e+01 | |||
| Temperature range, min. | 315.74 | |||
| Temperature range, max. | 418.69 | |||
| Pvap | 1.33 | kPa | 315.74 | Calculated Property |
| Pvap | 2.85 | kPa | 327.18 | Calculated Property |
| Pvap | 5.69 | kPa | 338.62 | Calculated Property |
| Pvap | 10.75 | kPa | 350.06 | Calculated Property |
| Pvap | 19.32 | kPa | 361.50 | Calculated Property |
| Pvap | 33.20 | kPa | 372.93 | Calculated Property |
| Pvap | 54.83 | kPa | 384.37 | Calculated Property |
| Pvap | 87.42 | kPa | 395.81 | Calculated Property |
| Pvap | 135.02 | kPa | 407.25 | Calculated Property |
| Pvap | 202.64 | kPa | 418.69 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenylethyne.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.