- InChI
- InChI=1S/C6H10/c1-4-6(3)5-2/h1,6H,5H2,2-3H3
- InChI Key
- PLHJCCHSCFNKCC-UHFFFAOYSA-N
- Formula
- C6H10
- SMILES
- C#CC(C)CC
- Molecular Weight1
- 82.15
- CAS
- 922-59-8
- Other Names
-
- CH3CH2CH(CH3)C«equiv»CH
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 | 0.1820 | Relay (1.0) Calculated Property | |
| ΔfH°gas | 117.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 31.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.79; 9.98] | eV |
|
| IE | 9.79 ± 0.05 | eV | NIST |
| IE | 9.98 ± 0.02 | eV | NIST |
| IE | 9.97 ± 0.01 | eV | NIST |
| logPoct/wat | 1.666 | Crippen Calculated Property | |
| McVol | 86.800 | ml/mol | McGowan Calculated Property |
| Pc | 3727.11 | kPa | Joback Calculated Property |
| Inp | [539.00; 569.00] |
|
|
| Inp | 539.00 | NIST | |
| Inp | 569.00 | NIST | |
| Inp | 539.00 | NIST | |
| Tboil | [330.00; 330.85] | K |
|
| Tboil | 330.00 | K | NIST |
| Tboil | 330.85 ± 0.40 | K | NIST |
| Tc | 507.57 | K | Relay (1.0) Calculated Property |
| Tfus | 171.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.311 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [121.27; 271.73] | 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 | 9.53100e+00 | |||
| Coefficient B | 4.85840e-01 | |||
| Coefficient C | -3.01730e-04 | |||
| Coefficient D | 7.80900e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 121.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 147.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 170.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 190.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 208.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 224.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 238.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 250.80 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 261.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 271.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [240.56; 352.98] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.37972e+01 | |||
| Coefficient B | -2.56531e+03 | |||
| Coefficient C | -5.06680e+01 | |||
| Temperature range, min. | 240.56 | |||
| Temperature range, max. | 352.98 | |||
| Pvap | 1.33 | kPa | 240.56 | Calculated Property |
| Pvap | 3.07 | kPa | 253.05 | Calculated Property |
| Pvap | 6.41 | kPa | 265.54 | Calculated Property |
| Pvap | 12.36 | kPa | 278.03 | Calculated Property |
| Pvap | 22.24 | kPa | 290.52 | Calculated Property |
| Pvap | 37.76 | kPa | 303.02 | Calculated Property |
| Pvap | 61.00 | kPa | 315.51 | Calculated Property |
| Pvap | 94.36 | kPa | 328.00 | Calculated Property |
| Pvap | 140.58 | kPa | 340.49 | Calculated Property |
| Pvap | 202.66 | kPa | 352.98 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-1-pentyne.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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