- InChI
- InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3
- InChI Key
- NFWSQSCIDYBUOU-UHFFFAOYSA-N
- Formula
- C6H8
- SMILES
- CC1=CC=CC1
- Molecular Weight1
- 80.13
- CAS
- 96-39-9
- Other Names
-
- 1-Methyl-1,3-cyclopentadiene
- 1-Methylcyclopentadiene
- Methylcyclopentadiene
- l,3-Cyclopentadiene,1-methyl-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 116.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 6.22 | kJ/mol | Joback Calculated Property |
| IE | [8.40; 8.43] | eV |
|
| IE | 8.40 ± 0.02 | eV | NIST |
| IE | 8.40 ± 0.02 | eV | NIST |
| IE | 8.43 ± 0.05 | eV | NIST |
| IE | 8.40 | eV | NIST |
| IE | 8.40 | eV | NIST |
| logPoct/wat | 1.893 | Crippen Calculated Property | |
| McVol | 75.940 | ml/mol | McGowan Calculated Property |
| Inp | [623.00; 653.80] |
|
|
| Inp | 644.00 | NIST | |
| Inp | 642.00 | NIST | |
| Inp | 630.00 | NIST | |
| Inp | 627.50 | NIST | |
| Inp | 653.80 | NIST | |
| Inp | 652.80 | NIST | |
| Inp | 644.00 | NIST | |
| Inp | 641.00 | NIST | |
| Inp | 644.00 | NIST | |
| Inp | 642.00 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 626.30 | NIST | |
| Inp | 623.00 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 628.00 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 626.00 | NIST | |
| I | [844.50; 844.50] |
|
|
| I | 844.50 | NIST | |
| I | 844.50 | NIST | |
| Tboil | 349.82 | K | Relay (1.0) Calculated Property |
| Tfus | 174.57 | K | Relay (1.0) Calculated Property |
| Ttriple | 130.20 ± 0.10 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [116.91; 171.48] | J/mol×K | [359.93; 561.67] |
|
| Cp,gas | 116.91 | J/mol×K | 359.93 | Joback Calculated Property |
| Cp,gas | 127.40 | J/mol×K | 393.55 | Joback Calculated Property |
| Cp,gas | 137.29 | J/mol×K | 427.18 | Joback Calculated Property |
| Cp,gas | 146.63 | J/mol×K | 460.80 | Joback Calculated Property |
| Cp,gas | 155.42 | J/mol×K | 494.42 | Joback Calculated Property |
| Cp,gas | 163.69 | J/mol×K | 528.04 | Joback Calculated Property |
| Cp,gas | 171.48 | J/mol×K | 561.67 | Joback Calculated Property |
| η | [0.0002409; 0.0018579] | Pa×s | [186.56; 359.93] |
|
| η | 0.0018579 | Pa×s | 186.56 | Joback Calculated Property |
| η | 0.0010520 | Pa×s | 215.45 | Joback Calculated Property |
| η | 0.0006814 | Pa×s | 244.35 | Joback Calculated Property |
| η | 0.0004838 | Pa×s | 273.25 | Joback Calculated Property |
| η | 0.0003668 | Pa×s | 302.14 | Joback Calculated Property |
| η | 0.0002919 | Pa×s | 331.03 | Joback Calculated Property |
| η | 0.0002409 | Pa×s | 359.93 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [7.85e-06; 4337.36] | kPa | [150.00; 541.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 5.35325e+01 | |||
| Coefficient B | -5.50987e+03 | |||
| Coefficient C | -5.71400e+00 | |||
| Coefficient D | 3.37471e-06 | |||
| Temperature range, min. | 150.00 | |||
| Temperature range, max. | 541.00 | |||
| Pvap | 7.85e-06 | kPa | 150.00 | Calculated Property |
| Pvap | 7.38e-03 | kPa | 193.44 | Calculated Property |
| Pvap | 0.46 | kPa | 236.89 | Calculated Property |
| Pvap | 6.95 | kPa | 280.33 | Calculated Property |
| Pvap | 46.60 | kPa | 323.78 | Calculated Property |
| Pvap | 188.05 | kPa | 367.22 | Calculated Property |
| Pvap | 544.11 | kPa | 410.67 | Calculated Property |
| Pvap | 1255.03 | kPa | 454.11 | Calculated Property |
| Pvap | 2469.60 | kPa | 497.56 | Calculated Property |
| Pvap | 4337.36 | kPa | 541.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclopentadiene, 1-methyl-.
Sources
- KDB Vapor Pressure Data
- 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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