- InChI
- InChI=1S/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H
- InChI Key
- AXAACNNFMJZAGJ-UHFFFAOYSA-N
- Formula
- C15H11NO2
- SMILES
- N#CC(OC(=O)c1ccccc1)c1ccccc1
- Molecular Weight1
- 237.25
- CAS
- 4242-46-0
- Other Names
-
- Mandelonitrile, benzoate (ester)
- «alpha»-Cyanobenzyl benzoate
- Mandelonitrile benzoate
- Benzoic acid, alpha-cyanobenzyl ester
- 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 | 0.6060 | Relay (1.0) Calculated Property | |
| ΔfG° | 197.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -8.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.108 | Crippen Calculated Property | |
| McVol | 183.510 | ml/mol | McGowan Calculated Property |
| Pc | 2584.59 | kPa | Joback Calculated Property |
| Tboil | 582.58 | K | Relay (1.0) Calculated Property |
| Tc | 883.38 | K | Relay (1.0) Calculated Property |
| Tfus | 365.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.659 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [487.71; 545.02] | J/mol×K | [773.89; 1026.71] | 
|
| Cp,gas | 487.71 | J/mol×K | 773.89 | Joback Calculated Property |
| Cp,gas | 500.02 | J/mol×K | 816.03 | Joback Calculated Property |
| Cp,gas | 511.14 | J/mol×K | 858.16 | Joback Calculated Property |
| Cp,gas | 521.13 | J/mol×K | 900.30 | Joback Calculated Property |
| Cp,gas | 530.07 | J/mol×K | 942.44 | Joback Calculated Property |
| Cp,gas | 538.01 | J/mol×K | 984.58 | Joback Calculated Property |
| Cp,gas | 545.02 | J/mol×K | 1026.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, «alpha»-(benzoyloxy)-.
Sources
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