- InChI
- InChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3
- InChI Key
- HKNANEMUCJGPMS-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- C#CCCC(C)C
- Molecular Weight1
- 96.17
- CAS
- 2203-80-7
- Other Names
-
- (CH3)2CH(CH2)2C«equiv»CH
- 5-Methyl-1-hexyne
- 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).
- 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 | 0.2534 | Relay (1.0) Calculated Property | |
| ΔfG° | 228.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 90.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 34.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.02 ± 0.01 | eV | NIST |
| log10WS | -2.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.056 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3325.84 | kPa | Joback Calculated Property |
| Inp | [654.00; 656.00] |
|
|
| Inp | 654.00 | NIST | |
| Inp | 654.00 | NIST | |
| Inp | 655.00 | NIST | |
| Inp | 656.00 | NIST | |
| Inp | 656.00 | NIST | |
| Inp | 654.00 | NIST | |
| Tboil | [363.95; 365.20] | K |
|
| Tboil | 364.90 | K | NIST |
| Tboil | 365.20 | K | NIST |
| Tboil | 364.65 ± 1.50 | K | NIST |
| Tboil | Outlier 363.95 ± 0.70 | K | NIST |
| Tboil | 365.00 ± 0.20 | K | NIST |
| Tboil | 365.15 ± 2.00 | K | NIST |
| Tc | 540.33 | K | Relay (1.0) Calculated Property |
| Tfus | [148.55; 148.65] | K |
|
| Tfus | 148.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 148.55 ± 0.50 | K | NIST |
| Vc | 0.355 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [142.48; 323.32] | 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 | 8.62200e+00 | |||
| Coefficient B | 5.80840e-01 | |||
| Coefficient C | -3.56130e-04 | |||
| Coefficient D | 8.99900e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 142.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 173.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 201.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 225.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 247.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 266.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 283.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 311.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 323.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [266.23; 390.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38742e+01 | |||
| Coefficient B | -2.86792e+03 | |||
| Coefficient C | -5.51500e+01 | |||
| Temperature range, min. | 266.23 | |||
| Temperature range, max. | 390.08 | |||
| Pvap | 1.33 | kPa | 266.23 | Calculated Property |
| Pvap | 3.06 | kPa | 279.99 | Calculated Property |
| Pvap | 6.39 | kPa | 293.75 | Calculated Property |
| Pvap | 12.30 | kPa | 307.51 | Calculated Property |
| Pvap | 22.14 | kPa | 321.27 | Calculated Property |
| Pvap | 37.61 | kPa | 335.04 | Calculated Property |
| Pvap | 60.80 | kPa | 348.80 | Calculated Property |
| Pvap | 94.14 | kPa | 362.56 | Calculated Property |
| Pvap | 140.40 | kPa | 376.32 | Calculated Property |
| Pvap | 202.64 | kPa | 390.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hexyne, 5-methyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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