- InChI
- InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
- InChI Key
- OPTASPLRGRRNAP-UHFFFAOYSA-N
- Formula
- C4H5N3O
- SMILES
- Nc1ccnc(=O)[nH]1
- Molecular Weight1
- 111.10
- CAS
- 71-30-7
- Other Names
-
- 2(1H)-Pyrimidinone, 4-amino-
- 4-Amino-2(1H)-pyrimidinone
- 4-Amino-2(1H)pyrimidone
- 4-Amino-2-hydroxypyrimidine
- 4-Amino-2-oxypyrimidine
- Cyt
- Cytosinimine
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 949.90 | kJ/mol | NIST |
| BasG | 918.00 | kJ/mol | NIST |
| ΔcH°solid | [-2067.30; -2053.18] | kJ/mol |
|
| ΔcH°solid | -2067.30 ± 2.00 | kJ/mol | NIST |
| ΔcH°solid | -2053.18 ± 0.37 | kJ/mol | NIST |
| EA | [0.09; 2.34] | eV |
|
| EA | 2.34 ± 0.10 | eV | NIST |
| EA | 0.23 ± 0.01 | eV | NIST |
| EA | 0.09 ± 0.01 | eV | NIST |
| ΔfH°gas | -59.00 ± 10.00 | kJ/mol | NIST |
| ΔfH°solid | [-235.43; -221.30] | kJ/mol |
|
| ΔfH°solid | -221.30 ± 2.30 | kJ/mol | NIST |
| ΔfH°solid | -235.43 ± 0.46 | kJ/mol | NIST |
| ΔsubH° | [155.00; 176.00] | kJ/mol |
|
| ΔsubH° | 155.00 ± 3.00 | kJ/mol | NIST |
| ΔsubH° | 167.00 ± 10.00 | kJ/mol | NIST |
| ΔsubH° | 176.00 ± 10.00 | kJ/mol | NIST |
| ΔsubH° | 176.00 ± 10.00 | kJ/mol | NIST |
| IE | [8.45; 9.00] | eV |
|
| IE | 8.45 | eV | NIST |
| IE | 9.00 ± 0.10 | eV | NIST |
| IE | 8.90 ± 0.20 | eV | NIST |
| IE | 8.94 ± 0.03 | eV | NIST |
| log10WS | [-1.17; -1.16] |
|
|
| log10WS | -1.17 | Aq. Solubility Prediction | |
| log10WS | -1.16 | Estimated Solubility | |
| log10WS | -1.16 | Rytting (2005) | |
| logPoct/wat | -1.130 | Crippen Calculated Property | |
| McVol | 79.270 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 132.60 | J/mol×K | 298.00 | NIST |
| ΔsubH | [147.20; 167.70] | kJ/mol | [365.00; 515.00] |
|
| ΔsubH | 167.70 ± 0.50 | kJ/mol | 365.00 | NIST |
| ΔsubH | 147.20 ± 2.60 | kJ/mol | 453.00 | NIST |
| ΔsubH | 151.70 ± 0.70 | kJ/mol | 515.00 | NIST |
Similar Compounds
Find more compounds similar to Cytosine.
Sources
- 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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
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