- InChI
- InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,5,7H,4,6,8H2,2H3/b7-5+
- InChI Key
- FCNAWUZWKZOHKE-FNORWQNLSA-N
- Formula
- C8H12
- SMILES
- C#C/C=C/CCCC
- Molecular Weight1
- 108.18
- Other Names
-
- (E)-n-C4H9CH=CHC«equiv»CH
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2404 | Relay (1.0) Calculated Property | |
| ΔfG° | 319.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 192.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 ± 0.01 | eV | NIST |
| logPoct/wat | 2.366 | Crippen Calculated Property | |
| McVol | 110.680 | ml/mol | McGowan Calculated Property |
| Pc | 3135.00 | kPa | Joback Calculated Property |
| Tboil | 397.21 | K | Relay (1.0) Calculated Property |
| Tc | 581.36 | K | Relay (1.0) Calculated Property |
| Tfus | 203.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.01; 343.79] | 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 | -4.78700e+00 | |||
| Coefficient B | 6.89920e-01 | |||
| Coefficient C | -4.91130e-04 | |||
| Coefficient D | 1.49790e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 184.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 214.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 263.69 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 283.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 301.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 316.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 330.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 343.79 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octen-1-yne, (E)-.
Sources
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