- InChI
- InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
- InChI Key
- NITUNGCLDSFVDL-UHFFFAOYSA-N
- Formula
- C9H8O
- SMILES
- OCC#Cc1ccccc1
- Molecular Weight1
- 132.16
- CAS
- 1504-58-1
- Other Names
-
- 2-Propyn-1-ol, 3-phenyl-
- 3-phenyl-prop-2-yn-1-ol
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -4764.70 | kJ/mol | NIST |
| ΔfH°gas | 146.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | [-49.80; 79.80] | kJ/mol |
|
| ΔfH°liquid | 79.80 ± 4.00 | kJ/mol | NIST |
| ΔfH°liquid | -49.80 | kJ/mol | NIST |
| ΔfusH° | 20.32 | kJ/mol | Joback Calculated Property |
| IE | 8.50 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.030 | Crippen Calculated Property | |
| McVol | 111.180 | ml/mol | McGowan Calculated Property |
| Tboil | 524.60 | K | Relay (1.0) Calculated Property |
| Tfus | 301.30 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 402.50 ± 0.50 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.75; 322.67] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.63490e+01 | |||
| Coefficient B | 6.64100e-01 | |||
| Coefficient C | -4.35260e-04 | |||
| Coefficient D | 1.10180e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 169.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 199.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 225.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 248.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 267.92 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 299.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 311.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 322.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenyl-2-propyn-1-ol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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