- InChI
- InChI=1S/C16H18O2/c1-3-5-7-13-18-16(17)15-11-9-14(10-12-15)8-6-4-2/h1,5,7,9-12H,4,6,8,13H2,2H3/b7-5+
- InChI Key
- JKKNXQJVFQVSHN-FNORWQNLSA-N
- Formula
- C16H18O2
- SMILES
- C#CC=CCOC(=O)c1ccc(CCCC)cc1
- Molecular Weight1
- 242.31
- 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 | 0.6075 | Relay (1.0) Calculated Property | |
| ΔfG° | 255.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -101.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.375 | Crippen Calculated Property | |
| McVol | 207.080 | ml/mol | McGowan Calculated Property |
| Pc | 2081.22 | kPa | Joback Calculated Property |
| Inp | [1953.90; 1953.90] |
|
|
| Inp | 1953.90 | NIST | |
| Inp | 1953.90 | NIST | |
| Tboil | 593.02 | K | Relay (1.0) Calculated Property |
| Tc | 793.44 | K | Relay (1.0) Calculated Property |
| Tfus | 318.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.714 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [530.93; 610.67] | J/mol×K | [667.71; 882.93] |
|
| Cp,gas | 530.93 | J/mol×K | 667.71 | Joback Calculated Property |
| Cp,gas | 546.48 | J/mol×K | 703.58 | Joback Calculated Property |
| Cp,gas | 561.06 | J/mol×K | 739.45 | Joback Calculated Property |
| Cp,gas | 574.71 | J/mol×K | 775.32 | Joback Calculated Property |
| Cp,gas | 587.50 | J/mol×K | 811.19 | Joback Calculated Property |
| Cp,gas | 599.47 | J/mol×K | 847.06 | Joback Calculated Property |
| Cp,gas | 610.67 | J/mol×K | 882.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, pent-2-en-4-ynyl ester.
Sources
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