- InChI
- InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3
- InChI Key
- FFFMSANAQQVUJA-UHFFFAOYSA-N
- Formula
- C10H10
- SMILES
- CCC#Cc1ccccc1
- Molecular Weight1
- 130.19
- CAS
- 622-76-4
- Other Names
-
- 1-Butyne, 1-phenyl-
- 1-Butynylbenzene
- 1-Ethyl-2-phenylacetylene
- 1-Phenyl-1-butyne
- Ethylphenylacetylene
- Phenylethylacetylene
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 248.60 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 18.82 | kJ/mol | Joback Calculated Property |
| IE | [8.30; 8.50] | eV |
|
| IE | 8.30 | eV | NIST |
| IE | 8.37 ± 0.08 | eV | NIST |
| IE | 8.50 | eV | NIST |
| IE | 8.33 ± 0.02 | eV | NIST |
| logPoct/wat | 2.448 | Crippen Calculated Property | |
| McVol | 119.400 | ml/mol | McGowan Calculated Property |
| Inp | [191.40; 1129.00] |
|
|
| Inp | 1129.00 | NIST | |
| Inp | 1118.00 | NIST | |
| Inp | 191.40 | NIST | |
| Inp | 1129.00 | NIST | |
| Inp | 191.40 | NIST | |
| Tboil | [463.60; 475.20] | K |
|
| Tboil | 475.20 | K | NIST |
| Tboil | 473.00 ± 5.00 | K | NIST |
| Tboil | 463.60 ± 3.00 | K | NIST |
| Tfus | 216.76 | K | Relay (1.0) Calculated Property |
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 | [226.28; 298.10] | J/mol×K | [464.08; 698.34] |
|
| Cp,gas | 226.28 | J/mol×K | 464.08 | Joback Calculated Property |
| Cp,gas | 240.32 | J/mol×K | 503.12 | Joback Calculated Property |
| Cp,gas | 253.48 | J/mol×K | 542.17 | Joback Calculated Property |
| Cp,gas | 265.80 | J/mol×K | 581.21 | Joback Calculated Property |
| Cp,gas | 277.32 | J/mol×K | 620.25 | Joback Calculated Property |
| Cp,gas | 288.07 | J/mol×K | 659.29 | Joback Calculated Property |
| Cp,gas | 298.10 | J/mol×K | 698.34 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [347.20; 353.00] | K | [0.50; 1.30] |
|
| Tboilr | 347.20 | K | 0.50 | NIST |
| Tboilr | 353.00 | K | 1.30 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-butynyl-.
Sources
- Cheméo Relay (1.0)
- 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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