- InChI
- InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
- InChI Key
- IDASOVSVRKONFS-UHFFFAOYSA-N
- Formula
- C9H6O
- SMILES
- O=CC#Cc1ccccc1
- Molecular Weight1
- 130.14
- CAS
- 2579-22-8
- Other Names
-
- Phenylpropargyl aldehyde
- 2-Propynal, 3-phenyl-
- Benzenepropiolaldehyde
- Phenylacetylenecarboxaldehyde
- Phenylpropiolaldehyde
- Propiolaldehyde, phenyl-
- 3-Phenyl-2-propynal
- 3-Phenylpropynal
- NSC 47568
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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).
- 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 |
|---|---|---|---|
| ΔcH°liquid | -4527.90 | kJ/mol | NIST |
| ΔfG° | 240.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 194.16 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | [-104.00; 128.80] | kJ/mol |
|
| ΔfH°liquid | 128.80 ± 4.00 | kJ/mol | NIST |
| ΔfH°liquid | -104.00 | kJ/mol | NIST |
| ΔfusH° | 18.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.78 | kJ/mol | Joback Calculated Property |
| log10WS | -1.87 | Crippen Calculated Property | |
| logPoct/wat | 1.237 | Crippen Calculated Property | |
| McVol | 106.880 | ml/mol | McGowan Calculated Property |
| Pc | 4345.39 | kPa | Joback Calculated Property |
| Tboil | 489.66 | K | Joback Calculated Property |
| Tc | 732.64 | K | Joback Calculated Property |
| Tfus | 365.71 | K | Joback Calculated Property |
| Vc | 0.410 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [201.95; 257.81] | J/mol×K | [489.66; 732.64] |
|
| Cp,gas | 201.95 | J/mol×K | 489.66 | Joback Calculated Property |
| Cp,gas | 213.11 | J/mol×K | 530.16 | Joback Calculated Property |
| Cp,gas | 223.48 | J/mol×K | 570.65 | Joback Calculated Property |
| Cp,gas | 233.09 | J/mol×K | 611.15 | Joback Calculated Property |
| Cp,gas | 241.99 | J/mol×K | 651.65 | Joback Calculated Property |
| Cp,gas | 250.22 | J/mol×K | 692.14 | Joback Calculated Property |
| Cp,gas | 257.81 | J/mol×K | 732.64 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [391.20; 400.70] | K | [1.70; 3.70] |
|
| Tboilr | 391.20 | K | 1.70 | NIST |
| Tboilr | 400.70 | K | 3.70 | NIST |
Similar Compounds
Find more compounds similar to Phenylpropynal.
Sources
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