- InChI
- InChI=1S/C17H28O3/c1-5-6-7-16(12-13(2)3)20-17(18)14-8-10-15(19-4)11-9-14/h13-16H,5,8-12H2,1-4H3
- InChI Key
- KXPXHFIPJYWTCS-UHFFFAOYSA-N
- Formula
- C17H28O3
- SMILES
-
CCC#CC(CC(C)C)OC(=O)C1CCC(OC)C
C1 - Molecular Weight1
- 280.40
- 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 | 0.5419 | Relay (... Calculated Property | |
| ΔfG° | -32.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -497.00 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 32.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.86 | kJ/mol | Relay (... Calculated Property |
| IE | 9.11 | eV | Relay (... Calculated Property |
| log10WS | -3.34 | Relay (... Calculated Property | |
| logPoct/wat | 3.563 | Crippen Calculated Property | |
| McVol | 244.240 | ml/mol | McGowan Calculated Property |
| Pc | 1635.13 | kPa | Joback Calculated Property |
| Inp | [1880.00; 1880.00] |
|
|
| Inp | 1880.00 | NIST | |
| Inp | 1880.00 | NIST | |
| Tboil | 570.23 | K | Relay (... Calculated Property |
| Tc | 786.24 | K | Relay (... Calculated Property |
| Tfus | 281.81 | K | Relay (... Calculated Property |
| Vc | 0.856 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [718.90; 826.14] | J/mol×K | [710.07; 921.73] |
|
| Cp,gas | 718.90 | J/mol×K | 710.07 | Joback Calculated Property |
| Cp,gas | 740.03 | J/mol×K | 745.35 | Joback Calculated Property |
| Cp,gas | 759.86 | J/mol×K | 780.62 | Joback Calculated Property |
| Cp,gas | 778.37 | J/mol×K | 815.90 | Joback Calculated Property |
| Cp,gas | 795.58 | J/mol×K | 851.18 | Joback Calculated Property |
| Cp,gas | 811.50 | J/mol×K | 886.45 | Joback Calculated Property |
| Cp,gas | 826.14 | J/mol×K | 921.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanecarboxylic acid, 4-methoxy-, 2-methyloct-5-yn-4-yl ester.
Sources
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