- InChI
- InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h8H,6-7H2,1-3H3
- InChI Key
- HIEALULIKYDRQN-UHFFFAOYSA-N
- Formula
- C8H14
- SMILES
- CC#CCCC(C)C
- Molecular Weight1
- 110.20
- CAS
- ---
- Other Names
-
- 2-Heptyne, 6-methyl
- 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).
- Pvap : Vapor pressure (kPa).
- 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 | 0.2663 | Relay (1.0) Calculated Property | |
| ΔfG° | 216.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 62.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.446 | Crippen Calculated Property | |
| McVol | 114.980 | ml/mol | McGowan Calculated Property |
| Pc | 3025.61 | kPa | Joback Calculated Property |
| Tboil | 392.72 | K | Relay (1.0) Calculated Property |
| Tc | 584.18 | K | Relay (1.0) Calculated Property |
| Tfus | 182.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.98; 371.47] | 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 | 1.14920e+01 | |||
| Coefficient B | 6.19960e-01 | |||
| Coefficient C | -3.22460e-04 | |||
| Coefficient D | 6.24800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 225.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 279.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 302.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 323.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 341.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 357.43 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 371.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [297.60; 424.47] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50562e+01 | |||
| Coefficient B | -3.63431e+03 | |||
| Coefficient C | -5.15160e+01 | |||
| Temperature range, min. | 297.60 | |||
| Temperature range, max. | 424.47 | |||
| Pvap | 1.33 | kPa | 297.60 | Calculated Property |
| Pvap | 2.97 | kPa | 311.70 | Calculated Property |
| Pvap | 6.08 | kPa | 325.79 | Calculated Property |
| Pvap | 11.63 | kPa | 339.89 | Calculated Property |
| Pvap | 20.92 | kPa | 353.99 | Calculated Property |
| Pvap | 35.72 | kPa | 368.08 | Calculated Property |
| Pvap | 58.28 | kPa | 382.18 | Calculated Property |
| Pvap | 91.34 | kPa | 396.28 | Calculated Property |
| Pvap | 138.20 | kPa | 410.37 | Calculated Property |
| Pvap | 202.66 | kPa | 424.47 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Methyl-2-heptyne.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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