- InChI
- InChI=1S/C7H10/c1-3-5-7-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+
- InChI Key
- USKZHEQYENVSMH-YDFGWWAZSA-N
- Formula
- C7H10
- SMILES
- C=CC=CC=CC
- Molecular Weight1
- 94.15
- CAS
- 17679-93-5
- Other Names
-
- All-trans-1,3,5-Heptatriene
- (E,E)-CH2=CHCH=CHCH=CHCH3
- trans,trans-1,3,5-Heptatriene
- (3E,5E)-1,3,5-Heptatriene
- (E,E)-1,3,5-heptatriene
- 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).
- Inp : Non-polar retention indices.
- I : 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 | 0.2214 | Relay (1.0) Calculated Property | |
| ΔfG° | 256.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 118.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.96; 8.07] | eV |
|
| IE | 7.96 ± 0.02 | eV | NIST |
| IE | 8.07 | eV | NIST |
| logPoct/wat | 2.305 | Crippen Calculated Property | |
| McVol | 96.590 | ml/mol | McGowan Calculated Property |
| Pc | 3287.81 | kPa | Joback Calculated Property |
| Inp | 781.00 | NIST | |
| I | 1005.00 | NIST | |
| Tboil | 373.23 | K | Relay (1.0) Calculated Property |
| Tc | 553.09 | K | Relay (1.0) Calculated Property |
| Tfus | 265.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.358 | 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 | [116.16; 290.79] | 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 | -3.48300e+01 | |||
| Coefficient B | 6.88820e-01 | |||
| Coefficient C | -5.47500e-04 | |||
| Coefficient D | 1.84300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 116.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 148.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 199.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 220.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 237.73 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 252.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 266.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 278.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 290.79 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034902; 0.0001362] | Pa×s | [156.73; 385.31] |
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 | -1.11250e+01 | |||
| Coefficient B | 8.56880e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 156.73 | |||
| Temperature range, max. | 385.31 | |||
| η | 0.0034902 | Pa×s | 156.73 | Calculated Property |
| η | 0.0016283 | Pa×s | 182.13 | Calculated Property |
| η | 0.0009155 | Pa×s | 207.52 | Calculated Property |
| η | 0.0005836 | Pa×s | 232.92 | Calculated Property |
| η | 0.0004065 | Pa×s | 258.32 | Calculated Property |
| η | 0.0003021 | Pa×s | 283.72 | Calculated Property |
| η | 0.0002357 | Pa×s | 309.11 | Calculated Property |
| η | 0.0001910 | Pa×s | 334.51 | Calculated Property |
| η | 0.0001594 | Pa×s | 359.91 | Calculated Property |
| η | 0.0001362 | Pa×s | 385.31 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,5-Heptatriene, (E,E)-.
Sources
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