- InChI
- InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
- InChI Key
- KSZVOXHGCKKOLL-UHFFFAOYSA-N
- Formula
- C9H8
- SMILES
- C#Cc1ccc(C)cc1
- Molecular Weight1
- 116.16
- CAS
- 766-97-2
- Other Names
-
- Toluene, p-ethynyl-
- p-Ethynyltoluene
- p-Methylphenylacetylene
- p-Tolylacetylene
- 4-Methylphenylacetylene
- 4-Ethynyltoluene
- 4-Methylethynylbenzene
- 1-ethynyl-4-methylbenzene
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- 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.
- I : 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 |
|---|---|---|---|
| PAff | 853.20 | kJ/mol | NIST |
| BasG | 822.50 | kJ/mol | NIST |
| ΔfG° | 350.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 287.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.42 | kJ/mol | Joback Calculated Property |
| IE | [8.43; 8.48] | eV |
|
| IE | 8.48 ± 0.02 | eV | NIST |
| IE | 8.43 | eV | NIST |
| log10WS | -2.65 | Crippen Calculated Property | |
| logPoct/wat | 1.976 | Crippen Calculated Property | |
| McVol | 105.310 | ml/mol | McGowan Calculated Property |
| Pc | 3819.82 | kPa | Joback Calculated Property |
| Inp | [151.80; 1064.00] |
|
|
| Inp | 1064.00 | NIST | |
| Inp | 165.70 | NIST | |
| Inp | 169.80 | NIST | |
| Inp | 151.80 | NIST | |
| I | 1454.30 | NIST | |
| Tboil | 442.20 | K | NIST |
| Tc | 652.10 | K | Joback Calculated Property |
| Tfus | 277.10 | K | Joback Calculated Property |
| Vc | 0.394 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [187.73; 248.19] | J/mol×K | [427.10; 652.10] |
|
| Cp,gas | 187.73 | J/mol×K | 427.10 | Joback Calculated Property |
| Cp,gas | 199.55 | J/mol×K | 464.60 | Joback Calculated Property |
| Cp,gas | 210.63 | J/mol×K | 502.10 | Joback Calculated Property |
| Cp,gas | 221.00 | J/mol×K | 539.60 | Joback Calculated Property |
| Cp,gas | 230.69 | J/mol×K | 577.10 | Joback Calculated Property |
| Cp,gas | 239.74 | J/mol×K | 614.60 | Joback Calculated Property |
| Cp,gas | 248.19 | J/mol×K | 652.10 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-ethynyl-4-methyl-.
Sources
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