- InChI
- InChI=1S/C13H22O3/c1-3-5-7-8-9-10-12-16-13(14)15-11-6-4-2/h3,5,7-12H2,1-2H3
- InChI Key
- ADESYSYBCIJCKU-UHFFFAOYSA-N
- Formula
- C13H22O3
- SMILES
- CC#CCOC(=O)OCCCCCCCC
- Molecular Weight1
- 226.31
- 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 | 0.6747 | Relay (1.0) Calculated Property | |
| ΔfG° | -77.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -513.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.523 | Crippen Calculated Property | |
| McVol | 198.740 | ml/mol | McGowan Calculated Property |
| Pc | 1928.74 | kPa | Joback Calculated Property |
| Inp | [1639.00; 1639.00] |
|
|
| Inp | 1639.00 | NIST | |
| Inp | 1639.00 | NIST | |
| Tboil | 537.08 | K | Relay (1.0) Calculated Property |
| Tc | 699.05 | K | Relay (1.0) Calculated Property |
| Tfus | 260.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.741 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [504.75; 588.54] | J/mol×K | [604.55; 790.21] |
|
| Cp,gas | 504.75 | J/mol×K | 604.55 | Joback Calculated Property |
| Cp,gas | 520.36 | J/mol×K | 635.49 | Joback Calculated Property |
| Cp,gas | 535.31 | J/mol×K | 666.44 | Joback Calculated Property |
| Cp,gas | 549.60 | J/mol×K | 697.38 | Joback Calculated Property |
| Cp,gas | 563.24 | J/mol×K | 728.32 | Joback Calculated Property |
| Cp,gas | 576.22 | J/mol×K | 759.27 | Joback Calculated Property |
| Cp,gas | 588.54 | J/mol×K | 790.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, but-2-yn-1-yl octyl ester.
Sources
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