- 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.
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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. Sol... | |
| log10WS | -1.16 | Rytting... | |
| log10WS | -1.16 | Estimat... | |
| logPoct/wat | -1.130 | Crippen Calculated Property | |
| McVol | 79.270 | ml/mol | McGowan Calculated Property |
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
- Crippen Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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