- InChI
- InChI=1S/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2
- InChI Key
- NBDHEMWCIUHARG-UHFFFAOYSA-N
- Formula
- C10H8O2
- SMILES
- C#CCOC(=O)c1ccccc1
- Molecular Weight1
- 160.17
- CAS
- 6750-04-5
- Other Names
-
- 2-propynyl benzoate
- 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).
- 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.
- I : 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 |
|---|---|---|---|
| ΔfG° | 134.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 33.90 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.14 | kJ/mol | Joback Calculated Property |
| log10WS | -2.35 | Crippen Calculated Property | |
| logPoct/wat | 1.477 | Crippen Calculated Property | |
| McVol | 126.840 | ml/mol | McGowan Calculated Property |
| Pc | 3659.77 | kPa | Joback Calculated Property |
| Inp | [1235.00; 1265.00] |
|
|
| Inp | 1262.00 | NIST | |
| Inp | 1263.00 | NIST | |
| Inp | 1262.00 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1265.00 | NIST | |
| Inp | 1249.00 | NIST | |
| Inp | 1254.00 | NIST | |
| Inp | 1263.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1241.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1262.00 | NIST | |
| I | [1981.00; 2026.00] |
|
|
| I | 2003.00 | NIST | |
| I | 2004.00 | NIST | |
| I | 2017.00 | NIST | |
| I | 2026.00 | NIST | |
| I | 1981.00 | NIST | |
| I | 2026.00 | NIST | |
| I | 2003.00 | NIST | |
| I | 2004.00 | NIST | |
| I | 1998.00 | NIST | |
| Tboil | 521.29 | K | Joback Calculated Property |
| Tc | 749.90 | K | Joback Calculated Property |
| Tfus | 348.01 | K | Joback Calculated Property |
| Vc | 0.473 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [265.07; 326.00] | J/mol×K | [521.29; 749.90] |
|
| Cp,gas | 265.07 | J/mol×K | 521.29 | Joback Calculated Property |
| Cp,gas | 277.09 | J/mol×K | 559.39 | Joback Calculated Property |
| Cp,gas | 288.33 | J/mol×K | 597.49 | Joback Calculated Property |
| Cp,gas | 298.81 | J/mol×K | 635.60 | Joback Calculated Property |
| Cp,gas | 308.56 | J/mol×K | 673.70 | Joback Calculated Property |
| Cp,gas | 317.62 | J/mol×K | 711.80 | Joback Calculated Property |
| Cp,gas | 326.00 | J/mol×K | 749.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propyn-1-ol, benzoate.
Sources
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