- InChI
- InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
- InChI Key
- FRLZQXRXIKQFNS-UHFFFAOYSA-N
- Formula
- C9H14O2
- SMILES
- CCCCCC#CC(=O)OC
- Molecular Weight1
- 154.21
- CAS
- 111-12-6
- Other Names
-
- Folione
- Methyl hept-1-yne-1-carboxylate
- Methyl 2-octynate
- Methyl 2-octynoate
- Methyl heptyne carbonate
- Methyl heptine carbonate
- Vert de violette, artificial
- Methyl 2-octinate
- Methyl pentylacetylenecarboxylate
- NSC 72098
- methyl oct-2-ynoate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | -6.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -201.59 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.94 | kJ/mol | Joback Calculated Property |
| log10WS | -2.25 | Crippen Calculated Property | |
| logPoct/wat | 1.743 | Crippen Calculated Property | |
| McVol | 136.510 | ml/mol | McGowan Calculated Property |
| Pc | 2841.41 | kPa | Joback Calculated Property |
| Inp | [1202.00; 1213.00] |
|
|
| Inp | 1210.00 | NIST | |
| Inp | 1211.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | 1213.00 | NIST | |
| Inp | 1213.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | Outlier 1202.00 | NIST | |
| Inp | 1210.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Tboil | 491.70 | K | NIST |
| Tc | 686.68 | K | Joback Calculated Property |
| Tfus | 369.45 | K | Joback Calculated Property |
| Vc | 0.525 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [290.83; 357.92] | J/mol×K | [490.61; 686.68] |
|
| Cp,gas | 290.83 | J/mol×K | 490.61 | Joback Calculated Property |
| Cp,gas | 303.21 | J/mol×K | 523.29 | Joback Calculated Property |
| Cp,gas | 315.11 | J/mol×K | 555.97 | Joback Calculated Property |
| Cp,gas | 326.53 | J/mol×K | 588.64 | Joback Calculated Property |
| Cp,gas | 337.47 | J/mol×K | 621.32 | Joback Calculated Property |
| Cp,gas | 347.93 | J/mol×K | 654.00 | Joback Calculated Property |
| Cp,gas | 357.92 | J/mol×K | 686.68 | Joback Calculated Property |
| ΔvapH | 64.50 | kJ/mol | 297.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [351.00; 380.20] | K | [0.50; 2.70] |
|
| Tboilr | 351.00 | K | 0.50 | NIST |
| Tboilr | 367.20 | K | 1.30 | NIST |
| Tboilr | 380.20 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to 2-Octynoic acid, methyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.