- InChI
- InChI=1S/C14H16O2/c1-3-8-13(4-2)16-14(15)11-12-9-6-5-7-10-12/h5-7,9-10,13H,4,11H2,1-2H3
- InChI Key
- MTKBAYZOWSPANS-UHFFFAOYSA-N
- Formula
- C14H16O2
- SMILES
- CC#CC(CC)OC(=O)Cc1ccccc1
- Molecular Weight1
- 216.28
- 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 | 0.4761 | Relay (1.0) Calculated Property | |
| ΔfG° | 145.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -126.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.574 | Crippen Calculated Property | |
| McVol | 183.200 | ml/mol | McGowan Calculated Property |
| Pc | 2458.04 | kPa | Joback Calculated Property |
| Inp | 1602.80 | NIST | |
| Tboil | 540.74 | K | Relay (1.0) Calculated Property |
| Tc | 764.30 | K | Relay (1.0) Calculated Property |
| Tfus | 287.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.636 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [453.49; 535.44] | J/mol×K | [631.25; 858.83] | 
|
| Cp,gas | 453.49 | J/mol×K | 631.25 | Joback Calculated Property |
| Cp,gas | 469.63 | J/mol×K | 669.18 | Joback Calculated Property |
| Cp,gas | 484.73 | J/mol×K | 707.11 | Joback Calculated Property |
| Cp,gas | 498.83 | J/mol×K | 745.04 | Joback Calculated Property |
| Cp,gas | 511.96 | J/mol×K | 782.97 | Joback Calculated Property |
| Cp,gas | 524.16 | J/mol×K | 820.90 | Joback Calculated Property |
| Cp,gas | 535.44 | J/mol×K | 858.83 | Joback Calculated Property |
Similar Compounds
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Sources
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