- InChI
- InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3
- InChI Key
- KLYHSJRCIZOUHE-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- CCC#CCCC
- Molecular Weight1
- 96.17
- CAS
- 2586-89-2
- Other Names
-
- 1-ETHYL-2-PROPYLACETYLENE
- hept-3-yne
- 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 | 82.80 ± 2.40 | kJ/mol | NIST |
| ΔfusH° | 17.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.33 | kJ/mol | Joback Calculated Property |
| IE | 9.26 ± 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 | [714.00; 744.00] |
|
|
| Inp | 717.00 | NIST | |
| Inp | Outlier 744.00 | NIST | |
| Inp | 716.00 | NIST | |
| Inp | 716.00 | NIST | |
| Inp | 715.00 | NIST | |
| Inp | 714.00 | NIST | |
| Inp | 718.00 | NIST | |
| Inp | 717.00 | NIST | |
| Inp | 720.00 | NIST | |
| Inp | 723.00 | NIST | |
| Inp | 722.00 | NIST | |
| Inp | 720.00 | NIST | |
| Inp | 719.00 | NIST | |
| Inp | 717.00 | NIST | |
| Inp | 714.00 | NIST | |
| Inp | 722.00 | NIST | |
| I | [910.00; 926.10] |
|
|
| I | 910.00 | NIST | |
| I | 916.00 | NIST | |
| I | 913.00 | NIST | |
| I | 926.10 | NIST | |
| Tboil | [378.50; 380.40] | K |
|
| Tboil | 378.50 ± 0.50 | K | NIST |
| Tboil | 380.40 | K | NIST |
| Tboil | 380.31 ± 0.30 | K | NIST |
| Tboil | 379.00 ± 2.00 | K | NIST |
| Tboil | 379.65 ± 2.00 | K | NIST |
| Tc | 556.83 | K | Joback Calculated Property |
| Tfus | 170.00 ± 2.00 | K | NIST |
| 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 | 39.10 | kJ/mol | 361.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [277.99; 406.26] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.39016e+01 | |||
| Coefficient B | -2.98598e+03 | |||
| Coefficient C | -5.86580e+01 | |||
| Temperature range, min. | 277.99 | |||
| Temperature range, max. | 406.26 | |||
| Pvap | 1.33 | kPa | 277.99 | Calculated Property |
| Pvap | 3.06 | kPa | 292.24 | Calculated Property |
| Pvap | 6.38 | kPa | 306.49 | Calculated Property |
| Pvap | 12.29 | kPa | 320.75 | Calculated Property |
| Pvap | 22.11 | kPa | 335.00 | Calculated Property |
| Pvap | 37.57 | kPa | 349.25 | Calculated Property |
| Pvap | 60.74 | kPa | 363.50 | Calculated Property |
| Pvap | 94.07 | kPa | 377.76 | Calculated Property |
| Pvap | 140.34 | kPa | 392.01 | Calculated Property |
| Pvap | 202.63 | kPa | 406.26 | Calculated Property |
| Pvap | [26.90; 101.60] | kPa | [343.15; 380.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 9.19322e+01 | |||
| Coefficient B | -8.01335e+03 | |||
| Coefficient C | -1.13473e+01 | |||
| Coefficient D | 8.14992e-06 | |||
| Temperature range, min. | 343.15 | |||
| Temperature range, max. | 380.15 | |||
| Pvap | 26.90 | kPa | 343.15 | Calculated Property |
| Pvap | 31.71 | kPa | 347.26 | Calculated Property |
| Pvap | 37.20 | kPa | 351.37 | Calculated Property |
| Pvap | 43.46 | kPa | 355.48 | Calculated Property |
| Pvap | 50.55 | kPa | 359.59 | Calculated Property |
| Pvap | 58.56 | kPa | 363.71 | Calculated Property |
| Pvap | 67.58 | kPa | 367.82 | Calculated Property |
| Pvap | 77.70 | kPa | 371.93 | Calculated Property |
| Pvap | 89.00 | kPa | 376.04 | Calculated Property |
| Pvap | 101.60 | kPa | 380.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-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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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.