- InChI
- InChI=1S/C7H12/c1-5-7(3,4)6-2/h5-6H,1-2H2,3-4H3
- InChI Key
- BHZUNHXTRRNKST-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- C=CC(C)(C)C=C
- Molecular Weight1
- 96.17
- CAS
- 1112-35-2
- 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).
- 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 | 0.1673 | Relay (1.0) Calculated Property | |
| ΔfG° | 186.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 44.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 3.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.55 | eV | NIST |
| logPoct/wat | 2.385 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3131.49 | kPa | Joback Calculated Property |
| Tboil | 338.56 | K | Relay (1.0) Calculated Property |
| Tc | 522.16 | K | Relay (1.0) Calculated Property |
| Tfus | 156.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.371 | 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 | [132.90; 324.91] | 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 | -3.39300e+01 | |||
| Coefficient B | 7.54640e-01 | |||
| Coefficient C | -5.74600e-04 | |||
| Coefficient D | 1.78800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 132.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 169.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 200.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 226.84 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 249.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 285.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 300.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 313.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 324.91 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0075642; 0.0002181] | Pa×s | [167.55; 372.54] |
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 | -1.13289e+01 | |||
| Coefficient B | 1.07978e+03 | |||
| 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. | 167.55 | |||
| Temperature range, max. | 372.54 | |||
| η | 0.0075642 | Pa×s | 167.55 | Calculated Property |
| η | 0.0034981 | Pa×s | 190.33 | Calculated Property |
| η | 0.0019076 | Pa×s | 213.10 | Calculated Property |
| η | 0.0011695 | Pa×s | 235.88 | Calculated Property |
| η | 0.0007815 | Pa×s | 258.66 | Calculated Property |
| η | 0.0005575 | Pa×s | 281.43 | Calculated Property |
| η | 0.0004183 | Pa×s | 304.21 | Calculated Property |
| η | 0.0003267 | Pa×s | 326.98 | Calculated Property |
| η | 0.0002634 | Pa×s | 349.76 | Calculated Property |
| η | 0.0002181 | Pa×s | 372.54 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Pentadiene, 3,3-dimethyl-.
Sources
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