- InChI
- InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5-7H,4H2,1-2H3
- InChI Key
- XTJLXXCARCJVPJ-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- CC=CC=CCC
- Molecular Weight1
- 96.17
- CAS
- 628-72-8
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 | 0.2294 | Relay (1.0) Calculated Property | |
| ΔfG° | 168.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.17 | eV | NIST |
| logPoct/wat | 2.529 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3135.00 | kPa | Joback Calculated Property |
| Inp | [750.00; 750.00] |
|
|
| Inp | 750.00 | NIST | |
| Inp | 750.00 | NIST | |
| Tboil | [377.00; 382.80] | K |
|
| Tboil | 381.20 | K | NIST |
| Tboil | 382.60 ± 2.00 | K | NIST |
| Tboil | 382.80 ± 2.00 | K | NIST |
| Tboil | 377.00 ± 2.00 | K | NIST |
| Tboil | 378.00 ± 3.00 | K | NIST |
| Tc | 548.82 | K | Relay (1.0) Calculated Property |
| Tfus | 216.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.381 | 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 | [125.97; 319.30] | 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 | -3.18390e+01 | |||
| Coefficient B | 7.08840e-01 | |||
| Coefficient C | -5.24600e-04 | |||
| Coefficient D | 1.66900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 125.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 160.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 216.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 239.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 276.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 292.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 306.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 319.30 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0044130; 0.0001441] | Pa×s | [158.49; 384.85] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.12409e+01 | |||
| Coefficient B | 9.22040e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 158.49 | |||
| Temperature range, max. | 384.85 | |||
| η | 0.0044130 | Pa×s | 158.49 | Calculated Property |
| η | 0.0019893 | Pa×s | 183.64 | Calculated Property |
| η | 0.0010865 | Pa×s | 208.79 | Calculated Property |
| η | 0.0006759 | Pa×s | 233.94 | Calculated Property |
| η | 0.0004610 | Pa×s | 259.09 | Calculated Property |
| η | 0.0003365 | Pa×s | 284.24 | Calculated Property |
| η | 0.0002585 | Pa×s | 309.39 | Calculated Property |
| η | 0.0002066 | Pa×s | 334.54 | Calculated Property |
| η | 0.0001704 | Pa×s | 359.70 | Calculated Property |
| η | 0.0001441 | Pa×s | 384.85 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [286.42; 403.81] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55530e+01 | |||
| Coefficient B | -3.65317e+03 | |||
| Coefficient C | -4.71100e+01 | |||
| Temperature range, min. | 286.42 | |||
| Temperature range, max. | 403.81 | |||
| Pvap | 1.33 | kPa | 286.42 | Calculated Property |
| Pvap | 2.93 | kPa | 299.46 | Calculated Property |
| Pvap | 5.98 | kPa | 312.51 | Calculated Property |
| Pvap | 11.39 | kPa | 325.55 | Calculated Property |
| Pvap | 20.49 | kPa | 338.59 | Calculated Property |
| Pvap | 35.05 | kPa | 351.64 | Calculated Property |
| Pvap | 57.37 | kPa | 364.68 | Calculated Property |
| Pvap | 90.32 | kPa | 377.72 | Calculated Property |
| Pvap | 137.38 | kPa | 390.77 | Calculated Property |
| Pvap | 202.64 | kPa | 403.81 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Heptadiene.
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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