- 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.
- Ip : 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 | |
| Ip | [844.50; 844.50] |
|
|
| Ip | 844.50 | NIST | |
| Ip | 844.50 | NIST | |
| Tboil | 349.82 | K | Relay (1.0) Calculated Property |
| Tfus | 170.98 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [86.87; 239.87] | 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 | -3.91300e+01 | |||
| Coefficient B | 5.60520e-01 | |||
| Coefficient C | -3.92920e-04 | |||
| Coefficient D | 1.11400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 86.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 114.92 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 139.39 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 160.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 178.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 194.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 208.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 220.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 230.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 239.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018579; 0.0001998] | Pa×s | [186.56; 393.38] |
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 | -1.05293e+01 | |||
| Coefficient B | 7.91210e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 186.56 | |||
| Temperature range, max. | 393.38 | |||
| η | 0.0018579 | Pa×s | 186.56 | Calculated Property |
| η | 0.0011669 | Pa×s | 209.54 | Calculated Property |
| η | 0.0008034 | Pa×s | 232.52 | Calculated Property |
| η | 0.0005916 | Pa×s | 255.50 | Calculated Property |
| η | 0.0004582 | Pa×s | 278.48 | Calculated Property |
| η | 0.0003690 | Pa×s | 301.46 | Calculated Property |
| η | 0.0003064 | Pa×s | 324.44 | Calculated Property |
| η | 0.0002607 | Pa×s | 347.42 | Calculated Property |
| η | 0.0002264 | Pa×s | 370.40 | Calculated Property |
| η | 0.0001998 | Pa×s | 393.38 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [7.85e-06; 4337.36] | kPa | [150.00; 541.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 5.35325e+01 | |||
| Coefficient B | -5.50987e+03 | |||
| Coefficient C | -5.71400e+00 | |||
| Coefficient D | 3.37471e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| 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
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