- InChI
- InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,4-6,8-9H,3,7H2
- InChI Key
- QDEOKXOYHYUKMS-UHFFFAOYSA-N
- Formula
- C10H10
- SMILES
- C#CCCc1ccccc1
- Molecular Weight1
- 130.19
- CAS
- 16520-62-0
- Other Names
-
- Benzene, 3-butynyl-
- 4-Phenyl-1-butyne
- ΔcH°liquid : Standard liquid enthalpy of combustion (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).
- ΔfH°liquid : Liquid phase 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔcH°liquid | -5612.80 | kJ/mol | NIST |
| ΔfG° | 368.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 278.70 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | [-212.30; 248.60] | kJ/mol |
|
| ΔfH°liquid | 248.60 ± 5.00 | kJ/mol | NIST |
| ΔfH°liquid | -212.30 | kJ/mol | NIST |
| ΔfusH° | 18.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.99 | kJ/mol | Joback Calculated Property |
| IE | 8.50 | eV | NIST |
| log10WS | -2.91 | Crippen Calculated Property | |
| logPoct/wat | 2.252 | Crippen Calculated Property | |
| McVol | 119.400 | ml/mol | McGowan Calculated Property |
| Pc | 3464.28 | kPa | Joback Calculated Property |
| Inp | [1053.00; 1064.00] |
|
|
| Inp | 1064.00 | NIST | |
| Inp | 1053.00 | NIST | |
| Inp | 1053.00 | NIST | |
| Tboil | [450.65; 463.00] | K |
|
| Tboil | 463.00 | K | NIST |
| Tboil | 450.65 ± 3.00 | K | NIST |
| Tc | 665.36 | K | Joback Calculated Property |
| Tfus | 275.85 | K | Joback Calculated Property |
| Vc | 0.450 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [226.20; 295.69] | J/mol×K | [445.00; 665.36] |
|
| Cp,gas | 226.20 | J/mol×K | 445.00 | Joback Calculated Property |
| Cp,gas | 239.84 | J/mol×K | 481.73 | Joback Calculated Property |
| Cp,gas | 252.60 | J/mol×K | 518.45 | Joback Calculated Property |
| Cp,gas | 264.52 | J/mol×K | 555.18 | Joback Calculated Property |
| Cp,gas | 275.65 | J/mol×K | 591.91 | Joback Calculated Property |
| Cp,gas | 286.02 | J/mol×K | 628.63 | Joback Calculated Property |
| Cp,gas | 295.69 | J/mol×K | 665.36 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [328.00; 356.20] | K | [0.50; 2.00] |
|
| Tboilr | 328.00 | K | 0.50 | NIST |
| Tboilr | 356.20 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to 3-Butynylbenzene.
Sources
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