- InChI
- InChI=1S/C9H16/c1-5-7-9(3,4)8-6-2/h5,7H2,1-4H3
- InChI Key
- VIQJNDDATMJYRT-UHFFFAOYSA-N
- Formula
- C9H16
- SMILES
- CC#CC(C)(C)CCC
- Molecular Weight1
- 124.22
- CAS
- 67291-83-2
- 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 | 0.2539 | Relay (1.0) Calculated Property | |
| ΔfG° | 230.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 75.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 ± 0.01 | eV | NIST |
| log10WS | -3.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.836 | Crippen Calculated Property | |
| McVol | 129.070 | ml/mol | McGowan Calculated Property |
| Pc | 2761.36 | kPa | Joback Calculated Property |
| Inp | [806.00; 806.00] |
|
|
| Inp | 806.00 | NIST | |
| Inp | 806.00 | NIST | |
| Tboil | 401.99 | K | Relay (1.0) Calculated Property |
| Tc | 600.75 | K | Relay (1.0) Calculated Property |
| Tfus | 182.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.458 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [178.05; 423.99] | 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 | -1.22080e+01 | |||
| Coefficient B | 8.34880e-01 | |||
| Coefficient C | -5.45460e-04 | |||
| Coefficient D | 1.46780e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 178.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 259.63 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 293.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 322.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 348.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 371.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 390.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 408.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.99 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Heptyne, 4,4-dimethyl.
Sources
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