- InChI
- InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
- InChI Key
- NNICRUQPODTGRU-UHFFFAOYSA-N
- Formula
- C8H7NO
- SMILES
- N#CC(O)c1ccccc1
- Molecular Weight1
- 133.15
- Other Names
-
- (.+/-.)-Mandelonitrile
- Acetonitrile, hydroxyphenyl-
- Amygdalonitrile
- Benzaldehyde, cyanohydrin
- Benzaldehydkyanhydrin
- Glycolonitrile, phenyl-
- Hydroxybenzyl cyanide
- Mandelic acid nitrile
- Mandelonitrile
- NSC 77668
- Nitril kyseliny mandlove
- Phenylglycolonitrile
- «alpha»-Cyanobenzyl alcohol
- «alpha»-Hydroxybenzeneacetonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 21.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.244 | Crippen Calculated Property | |
| McVol | 107.070 | ml/mol | McGowan Calculated Property |
| Tboil | 443.20 | K | NIST |
| Tfus | 263.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [131.50; 309.22] | 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 | -1.76800e+01 | |||
| Coefficient B | 6.59600e-01 | |||
| Coefficient C | -4.45200e-04 | |||
| Coefficient D | 1.12500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 131.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 194.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 219.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 241.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 275.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 288.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 299.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 309.22 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 0.03] | N/m | [263.15; 443.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 7.28872e-02 | |||
| Coefficient B | -9.88000e-05 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 263.15 | |||
| Temperature range, max. | 443.15 | |||
| γ | 0.05 | N/m | 263.15 | Calculated Property |
| γ | 0.04 | N/m | 283.15 | Calculated Property |
| γ | 0.04 | N/m | 303.15 | Calculated Property |
| γ | 0.04 | N/m | 323.15 | Calculated Property |
| γ | 0.04 | N/m | 343.15 | Calculated Property |
| γ | 0.04 | N/m | 363.15 | Calculated Property |
| γ | 0.04 | N/m | 383.15 | Calculated Property |
| γ | 0.03 | N/m | 403.15 | Calculated Property |
| γ | 0.03 | N/m | 423.15 | Calculated Property |
| γ | 0.03 | N/m | 443.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, .alpha.-hydroxy-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- 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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Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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