- InChI
- InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
- InChI Key
- MWFMGBPGAXYFAR-UHFFFAOYSA-N
- Formula
- C4H7NO
- SMILES
- CC(C)(O)C#N
- Molecular Weight1
- 85.10
- CAS
- 75-86-5
- Other Names
-
- «alpha»-Hydroxyisobutyronitrile
- Propanenitrile, 2-hydroxy-2-methyl-
- Lactonitrile, 2-methyl-
- 2-Cyano-2-propanol
- 2-Hydroxy-2-methylpropionitrile
- 2-Hydroxyisobutyronitrile
- 2-Methyllactonitrile
- 2-Propanone, cyanohydrin
- 2-Cyanopropan-2-ol
- Acetoncianhidrinei
- Acetoncianidrina
- Acetoncyaanhydrine
- Acetoncyanhydrin
- Acetone cyanhydrin
- Acetonecyanhydrine
- Acetonkyanhydrin
- Cyanhydrine d'acetone
- USAF RH-8
- 2-Cyano-2-hydroxypropane
- Rcra waste number P069
- UN 1541
- 2-Hydroxy-2-methylpropanenitrile
- NSC 131093
- ω : Acentric Factor.
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.5806 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -2450.60 ± 0.80 | kJ/mol | NIST |
| ΔfG° | -18.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -147.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -120.90 ± 0.80 | kJ/mol | NIST |
| ΔfusH° | 4.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.09 | eV | NIST |
| logPoct/wat | 0.281 | Crippen Calculated Property | |
| McVol | 74.470 | ml/mol | McGowan Calculated Property |
| Pc | 4351.13 | kPa | Joback Calculated Property |
| Tboil | 425.05 | K | Relay (1.0) Calculated Property |
| Tc | 593.07 | K | Relay (1.0) Calculated Property |
| Tfus | 251.90 ± 0.60 | K | NIST |
| Vc | 0.293 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 106.50 | kJ/mol | 374.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 355.20 | K | 3.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [102.76; 222.31] | 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 | -2.93000e+00 | |||
| Coefficient B | 4.78440e-01 | |||
| Coefficient C | -3.65000e-04 | |||
| Coefficient D | 1.11800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 102.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 125.60 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 145.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 161.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 176.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 188.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 198.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 207.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 215.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 222.31 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetone cyanohydrin.
Sources
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