- InChI
- InChI=1S/C17H22O2/c1-4-5-11-16(12-14(2)3)19-17(18)13-15-9-7-6-8-10-15/h6-10,14,16H,4,12-13H2,1-3H3
- InChI Key
- OPDLFTTWEXFJKN-UHFFFAOYSA-N
- Formula
- C17H22O2
- SMILES
- CCC#CC(CC(C)C)OC(=O)Cc1ccccc1
- Molecular Weight1
- 258.36
- 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 | 0.5397 | Relay (1.0) Calculated Property | |
| ΔfG° | 168.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -185.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.600 | Crippen Calculated Property | |
| McVol | 225.470 | ml/mol | McGowan Calculated Property |
| Pc | 1895.30 | kPa | Joback Calculated Property |
| Inp | [1780.40; 1780.40] |
|
|
| Inp | 1780.40 | NIST | |
| Inp | 1780.40 | NIST | |
| Tboil | 561.48 | K | Relay (1.0) Calculated Property |
| Tc | 788.22 | K | Relay (1.0) Calculated Property |
| Tfus | 259.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.788 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [611.47; 701.40] | J/mol×K | [699.45; 919.33] |
|
| Cp,gas | 611.47 | J/mol×K | 699.45 | Joback Calculated Property |
| Cp,gas | 629.21 | J/mol×K | 736.10 | Joback Calculated Property |
| Cp,gas | 645.79 | J/mol×K | 772.74 | Joback Calculated Property |
| Cp,gas | 661.26 | J/mol×K | 809.39 | Joback Calculated Property |
| Cp,gas | 675.67 | J/mol×K | 846.04 | Joback Calculated Property |
| Cp,gas | 689.03 | J/mol×K | 882.68 | Joback Calculated Property |
| Cp,gas | 701.40 | J/mol×K | 919.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenylacetic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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