- InChI
- InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h6H,2-5H2,1H3
- InChI Key
- VPGHGGRZCMHQCC-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- CCCCCC=C=O
- Molecular Weight1
- 112.17
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-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 | 0.3705 | Relay (1.0) Calculated Property | |
| ΔfG° | -22.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -181.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.955 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3633.35 | kPa | Joback Calculated Property |
| Inp | [901.00; 901.00] |
|
|
| Inp | 901.00 | NIST | |
| Inp | 901.00 | NIST | |
| Tboil | 393.72 | K | Relay (1.0) Calculated Property |
| Tc | 591.60 | K | Relay (1.0) Calculated Property |
| Tfus | 194.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.401 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.70; 341.27] | 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 | 4.15400e+00 | |||
| Coefficient B | 6.50820e-01 | |||
| Coefficient C | -4.38200e-04 | |||
| Coefficient D | 1.24500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 185.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 214.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 262.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 282.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 299.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 315.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 341.27 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Heptenal.
Sources
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