- InChI
- InChI=1S/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H
- InChI Key
- AODMJIOEGCBUQL-UHFFFAOYSA-N
- Formula
- C8H6O
- SMILES
- C#Cc1cccc(O)c1
- Molecular Weight1
- 118.13
- 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).
- 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 | 0.4587 | Relay (1.0) Calculated Property | |
| ΔfG° | 197.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 138.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.373 | Crippen Calculated Property | |
| McVol | 97.090 | ml/mol | McGowan Calculated Property |
| Pc | 5422.51 | kPa | Joback Calculated Property |
| Tboil | 503.44 | K | Relay (1.0) Calculated Property |
| Tc | 742.57 | K | Relay (1.0) Calculated Property |
| Tfus | 344.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.306 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [123.64; 278.27] | 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 | -3.34300e+01 | |||
| Coefficient B | 7.45600e-01 | |||
| Coefficient C | -6.94890e-04 | |||
| Coefficient D | 2.60990e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 123.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 154.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 180.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 201.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 219.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 233.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 246.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 257.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 267.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 278.27 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hydroxyphenylacetylene.
Sources
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