- InChI
- InChI=1S/C13H22O2/c1-5-7-9-12(10-11(3)4)15-13(14)8-6-2/h11-12H,5-6,8,10H2,1-4H3
- InChI Key
- PGGRYTIUNQVTQV-UHFFFAOYSA-N
- Formula
- C13H22O2
- SMILES
- CCC#CC(CC(C)C)OC(=O)CCC
- Molecular Weight1
- 210.31
- 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 | 0.5045 | Relay (1.0) Calculated Property | |
| ΔfG° | 22.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.158 | Crippen Calculated Property | |
| McVol | 192.870 | ml/mol | McGowan Calculated Property |
| Pc | 1985.89 | kPa | Joback Calculated Property |
| Inp | 1348.00 | NIST | |
| Tboil | 476.05 | K | Relay (1.0) Calculated Property |
| Tc | 673.11 | K | Relay (1.0) Calculated Property |
| Tfus | 210.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.686 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [478.22; 566.48] | J/mol×K | [581.25; 775.23] | 
|
| Cp,gas | 478.22 | J/mol×K | 581.25 | Joback Calculated Property |
| Cp,gas | 494.78 | J/mol×K | 613.58 | Joback Calculated Property |
| Cp,gas | 510.59 | J/mol×K | 645.91 | Joback Calculated Property |
| Cp,gas | 525.65 | J/mol×K | 678.24 | Joback Calculated Property |
| Cp,gas | 539.97 | J/mol×K | 710.57 | Joback Calculated Property |
| Cp,gas | 553.58 | J/mol×K | 742.90 | Joback Calculated Property |
| Cp,gas | 566.48 | J/mol×K | 775.23 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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