- InChI
- InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
- InChI Key
- AMSFEMSYKQQCHL-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- CC#CCCCC
- Molecular Weight1
- 96.17
- CAS
- 1119-65-9
- Other Names
-
- 1-METHYL-2-BUTYLACETYLENE
- hept-2-yne
- n-C4H9C«equiv»CCH3
- n-C4H9C«equiv»CCH3
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- I : 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 |
|---|---|---|---|
| ΔfG° | 210.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 84.80 ± 2.20 | kJ/mol | NIST |
| ΔfusH° | 17.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.33 | kJ/mol | Joback Calculated Property |
| IE | [9.18; 9.33] | eV |
|
| IE | 9.18 | eV | NIST |
| IE | 9.33 ± 0.01 | eV | NIST |
| log10WS | -2.55 | Crippen Calculated Property | |
| logPoct/wat | 2.200 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3341.24 | kPa | Joback Calculated Property |
| Inp | [741.00; 766.00] |
|
|
| Inp | 743.00 | NIST | |
| Inp | Outlier 766.00 | NIST | |
| Inp | 743.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | 741.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 743.00 | NIST | |
| Inp | 746.00 | NIST | |
| Inp | 747.00 | NIST | |
| Inp | 746.00 | NIST | |
| Inp | 746.00 | NIST | |
| Inp | 744.00 | NIST | |
| I | [964.00; 978.30] |
|
|
| I | 965.00 | NIST | |
| I | 964.00 | NIST | |
| I | 964.00 | NIST | |
| I | 978.30 | NIST | |
| Tboil | [112.47; 385.65] | K |
|
| Tboil | 385.20 | K | NIST |
| Tboil | Outlier 112.47 ± 0.20 | K | NIST |
| Tboil | 385.62 ± 0.60 | K | NIST |
| Tboil | 383.90 ± 1.00 | K | NIST |
| Tboil | 385.40 ± 1.50 | K | NIST |
| Tboil | 385.15 ± 1.00 | K | NIST |
| Tboil | 366.15 | K | NIST |
| Tboil | 385.65 ± 2.00 | K | NIST |
| Tboil | 385.15 ± 2.00 | K | NIST |
| Tc | 556.83 | K | Joback Calculated Property |
| Tfus | 274.75 | K | Joback Calculated Property |
| Vc | 0.390 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.96; 229.80] | J/mol×K | [368.56; 556.83] |
|
| Cp,gas | 171.96 | J/mol×K | 368.56 | Joback Calculated Property |
| Cp,gas | 182.57 | J/mol×K | 399.94 | Joback Calculated Property |
| Cp,gas | 192.78 | J/mol×K | 431.32 | Joback Calculated Property |
| Cp,gas | 202.60 | J/mol×K | 462.70 | Joback Calculated Property |
| Cp,gas | 212.03 | J/mol×K | 494.08 | Joback Calculated Property |
| Cp,gas | 221.10 | J/mol×K | 525.45 | Joback Calculated Property |
| Cp,gas | 229.80 | J/mol×K | 556.83 | Joback Calculated Property |
| ΔvapH | 38.60 | kJ/mol | 365.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [281.28; 411.40] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.39871e+01 | |||
| Coefficient B | -3.07825e+03 | |||
| Coefficient C | -5.65840e+01 | |||
| Temperature range, min. | 281.28 | |||
| Temperature range, max. | 411.40 | |||
| Pvap | 1.33 | kPa | 281.28 | Calculated Property |
| Pvap | 3.05 | kPa | 295.74 | Calculated Property |
| Pvap | 6.36 | kPa | 310.20 | Calculated Property |
| Pvap | 12.23 | kPa | 324.65 | Calculated Property |
| Pvap | 22.01 | kPa | 339.11 | Calculated Property |
| Pvap | 37.42 | kPa | 353.57 | Calculated Property |
| Pvap | 60.54 | kPa | 368.03 | Calculated Property |
| Pvap | 93.85 | kPa | 382.48 | Calculated Property |
| Pvap | 140.18 | kPa | 396.94 | Calculated Property |
| Pvap | 202.65 | kPa | 411.40 | Calculated Property |
| Pvap | [13.48; 104.01] | kPa | [330.15; 386.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 7.41860e+01 | |||
| Coefficient B | -7.28304e+03 | |||
| Coefficient C | -8.63386e+00 | |||
| Coefficient D | 5.02284e-06 | |||
| Temperature range, min. | 330.15 | |||
| Temperature range, max. | 386.00 | |||
| Pvap | 13.48 | kPa | 330.15 | Calculated Property |
| Pvap | 17.61 | kPa | 336.36 | Calculated Property |
| Pvap | 22.73 | kPa | 342.56 | Calculated Property |
| Pvap | 29.04 | kPa | 348.77 | Calculated Property |
| Pvap | 36.72 | kPa | 354.97 | Calculated Property |
| Pvap | 45.99 | kPa | 361.18 | Calculated Property |
| Pvap | 57.10 | kPa | 367.38 | Calculated Property |
| Pvap | 70.28 | kPa | 373.59 | Calculated Property |
| Pvap | 85.82 | kPa | 379.79 | Calculated Property |
| Pvap | 104.01 | kPa | 386.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Heptyne.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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