- InChI
- InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-3,7,10H2,1H3
- InChI Key
- YEZVJYUTWUGSLO-UHFFFAOYSA-N
- Formula
- C13H16
- SMILES
- CCCC#CCCc1ccccc1
- Molecular Weight1
- 172.27
- CAS
- 56293-04-0
- Other Names
-
- 3-Heptynyl-benzene
- ω : Acentric Factor.
- 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.
- 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 |
|---|---|---|---|
| ω | 0.3641 | Relay (1.0) Calculated Property | |
| ΔfG° | 373.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 220.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.423 | Crippen Calculated Property | |
| McVol | 161.670 | ml/mol | McGowan Calculated Property |
| Pc | 2563.69 | kPa | Joback Calculated Property |
| Inp | 230.20 | NIST | |
| Tboil | 504.55 | K | Relay (1.0) Calculated Property |
| Tc | 722.02 | K | Relay (1.0) Calculated Property |
| Tfus | 208.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.592 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [207.11; 510.36] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.52760e+01 | |||
| Coefficient B | 1.01012e+00 | |||
| Coefficient C | -6.22460e-04 | |||
| Coefficient D | 1.47980e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 207.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 260.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 308.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 350.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 387.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 419.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 447.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 471.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 492.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 510.36 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 3-heptynyl-.
Sources
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