- InChI
- InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3
- InChI Key
- CJSBUWDGPXGFGA-UHFFFAOYSA-N
- Formula
- C6H10
- SMILES
- C=CC=C(C)C
- Molecular Weight1
- 82.15
- CAS
- 926-56-7
- Other Names
-
- (CH3)2C=CHCH=CH2
- 4-methyl-1,3-pentadiene
- 4-methylpenta-1,3-diene
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 56.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 32.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.25; 8.29] | eV |
|
| IE | 8.26 ± 0.05 | eV | NIST |
| IE | 8.29 | eV | NIST |
| IE | 8.28 ± 0.02 | eV | NIST |
| IE | 8.25 | eV | NIST |
| logPoct/wat | 2.139 | Crippen Calculated Property | |
| McVol | 86.800 | ml/mol | McGowan Calculated Property |
| Inp | [609.00; 642.00] |
|
|
| Inp | 629.00 | NIST | |
| Inp | 634.00 | NIST | |
| Inp | 636.00 | NIST | |
| Inp | 629.60 | NIST | |
| Inp | 628.70 | NIST | |
| Inp | 628.00 | NIST | |
| Inp | 629.00 | NIST | |
| Inp | 630.00 | NIST | |
| Inp | 631.00 | NIST | |
| Inp | 642.00 | NIST | |
| Inp | Outlier 609.00 | NIST | |
| Inp | 636.00 | NIST | |
| Inp | 636.00 | NIST | |
| Inp | 629.00 | NIST | |
| Inp | 628.00 | NIST | |
| Inp | 636.00 | NIST | |
| Ip | [746.00; 796.00] |
|
|
| Ip | 777.00 | NIST | |
| Ip | 746.00 | NIST | |
| Ip | 796.00 | NIST | |
| Tboil | [347.00; 350.00] | K |
|
| Tboil | 349.70 | K | NIST |
| Tboil | 347.00 ± 2.00 | K | NIST |
| Tboil | 349.00 ± 2.00 | K | NIST |
| Tboil | 349.45 ± 0.60 | K | NIST |
| Tboil | 350.00 ± 2.00 | K | NIST |
| Tfus | 203.00 ± 15.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [109.10; 269.51] | 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 | -1.94300e+01 | |||
| Coefficient B | 5.73740e-01 | |||
| Coefficient C | -4.11600e-04 | |||
| Coefficient D | 1.26800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 109.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 137.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 162.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 184.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 203.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 219.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 234.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 247.01 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 258.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 269.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [253.53; 374.16] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38441e+01 | |||
| Coefficient B | -2.77744e+03 | |||
| Coefficient C | -4.86470e+01 | |||
| Temperature range, min. | 253.53 | |||
| Temperature range, max. | 374.16 | |||
| Pvap | 1.33 | kPa | 253.53 | Calculated Property |
| Pvap | 3.07 | kPa | 266.93 | Calculated Property |
| Pvap | 6.40 | kPa | 280.34 | Calculated Property |
| Pvap | 12.33 | kPa | 293.74 | Calculated Property |
| Pvap | 22.19 | kPa | 307.14 | Calculated Property |
| Pvap | 37.68 | kPa | 320.55 | Calculated Property |
| Pvap | 60.89 | kPa | 333.95 | Calculated Property |
| Pvap | 94.24 | kPa | 347.35 | Calculated Property |
| Pvap | 140.49 | kPa | 360.76 | Calculated Property |
| Pvap | 202.67 | kPa | 374.16 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-PENTADIENE, 4-METHYL-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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