- InChI
- InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
- InChI Key
- ANGDWNBGPBMQHW-UHFFFAOYSA-N
- Formula
- C4H5NO2
- SMILES
- COC(=O)CC#N
- Molecular Weight1
- 99.09
- CAS
- 105-34-0
- Other Names
-
- Cyanoacetic acid methyl ester
- Malonic methyl ester nitrile
- Methyl 2-cyanoacetate
- Methyl cyanoacetate
- Methyl cyanoethanoate
- Methylester kyseliny kyanoctove
- USAF kf-22
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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 | [-1979.10; -1977.00] | kJ/mol |
|
| ΔcH°liquid | -1979.10 ± 0.46 | kJ/mol | NIST |
| ΔcH°liquid | -1977.00 | kJ/mol | NIST |
| ΔfG° | -117.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -243.30 ± 1.10 | kJ/mol | NIST |
| ΔfH°liquid | [-312.00; -309.53] | kJ/mol |
|
| ΔfH°liquid | -309.53 ± 0.54 | kJ/mol | NIST |
| ΔfH°liquid | -312.00 | kJ/mol | NIST |
| ΔfusH° | 10.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [56.20; 66.23] | kJ/mol |
|
| ΔvapH° | 66.23 ± 0.88 | kJ/mol | NIST |
| ΔvapH° | 66.20 ± 0.90 | kJ/mol | NIST |
| ΔvapH° | 56.20 ± 4.20 | kJ/mol | NIST |
| IE | 10.87 ± 0.05 | eV | NIST |
| log10WS | -0.23 | Crippen Calculated Property | |
| logPoct/wat | 0.073 | Crippen Calculated Property | |
| McVol | 76.040 | ml/mol | McGowan Calculated Property |
| Pc | 4000.70 | kPa | Joback Calculated Property |
| Inp | [900.00; 900.00] |
|
|
| Inp | 900.00 | NIST | |
| Inp | 900.00 | NIST | |
| Tboil | [473.70; 478.70] | K |
|
| Tboil | 478.70 | K | NIST |
| Tboil | 473.70 | K | NIST |
| Tc | 672.61 | K | Joback Calculated Property |
| Tfus | 260.00 ± 0.02 | K | NIST |
| Vc | 0.309 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.06; 176.83] | J/mol×K | [469.29; 672.61] |
|
| Cp,gas | 145.06 | J/mol×K | 469.29 | Joback Calculated Property |
| Cp,gas | 150.86 | J/mol×K | 503.18 | Joback Calculated Property |
| Cp,gas | 156.48 | J/mol×K | 537.06 | Joback Calculated Property |
| Cp,gas | 161.89 | J/mol×K | 570.95 | Joback Calculated Property |
| Cp,gas | 167.09 | J/mol×K | 604.84 | Joback Calculated Property |
| Cp,gas | 172.07 | J/mol×K | 638.73 | Joback Calculated Property |
| Cp,gas | 176.83 | J/mol×K | 672.61 | Joback Calculated Property |
| ΔvapH | 54.90 | kJ/mol | 479.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 388.20 | K | 4.80 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [360.87; 507.06] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.52851e+01 | |||
| Coefficient B | -4.35259e+03 | |||
| Coefficient C | -7.06500e+01 | |||
| Temperature range, min. | 360.87 | |||
| Temperature range, max. | 507.06 | |||
| Pvap | 1.33 | kPa | 360.87 | Calculated Property |
| Pvap | 2.95 | kPa | 377.11 | Calculated Property |
| Pvap | 6.03 | kPa | 393.36 | Calculated Property |
| Pvap | 11.52 | kPa | 409.60 | Calculated Property |
| Pvap | 20.72 | kPa | 425.84 | Calculated Property |
| Pvap | 35.41 | kPa | 442.09 | Calculated Property |
| Pvap | 57.85 | kPa | 458.33 | Calculated Property |
| Pvap | 90.86 | kPa | 474.57 | Calculated Property |
| Pvap | 137.82 | kPa | 490.82 | Calculated Property |
| Pvap | 202.66 | kPa | 507.06 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, cyano-, methyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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