- InChI
- InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
- InChI Key
- BQRBAXFOPZRMCU-UHFFFAOYSA-N
- Formula
- C3H3ClN2
- SMILES
- Clc1cnc[nH]1
- Molecular Weight1
- 102.52
- CAS
- 15965-31-8
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.3076 | Relay (... Calculated Property | |
| PAff | 868.50 | kJ/mol | NIST |
| BasG | 834.90 | kJ/mol | NIST |
| ΔfG° | 192.29 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 81.75 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 56.17 | kJ/mol | Relay (... Calculated Property |
| IE | 9.22 | eV | Relay (... Calculated Property |
| log10WS | -0.27 | Relay (... Calculated Property | |
| logPoct/wat | 0.581 | Crippen Calculated Property | |
| McVol | 65.870 | ml/mol | McGowan Calculated Property |
| Pc | 6204.92 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 518.53 | K | Relay (... Calculated Property |
| Tc | 717.69 | K | Relay (... Calculated Property |
| Tfus | 446.08 | K | Relay (... Calculated Property |
| Vc | 0.234 | m3/kmol | Relay (... Calculated Property |
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9DRpEbm50+DDRQ3EPDaVRo1r+kl524dy4S/OJ1tui2z2f6HBFRUUjRozw8+s2bFjNV18pW4tj5OfnAwgNDW1sbGxjM5PJlJaW5unpCUBd3XzzuBPRgQOk0VB0NDU2Kj2YuXXrVnp6utSRSAYNGpSamlpQUPC4u3IevV7/85/fBMjdnZYvV7qajikrK5s9ezaAadOm2bP9uXPnRowYIXXzycnJivc+9mgRdyKaO5cA+vJLheJuMBgyMzMTExOtz2q0zifauQeZmc2UmkoajWUgqLpz1xajxG7dunl4eKSlpdkzRJS6eQ8PDwDh4eF79+6VoeCOeDjuJSUUGEjdu9Po0fLG/cCBAz/5yU8CAgKs84kzZ87csmWLKmY/NmwgHx8CKC6O1HLuKk3gPvHEE9JfuFarnTx58qRJk6Q/xsbG2nn2f/bsWelyOlfu5qX/vA/HnYjS0wmwdFjyxX306NGyzSc6w8mT1KsXAdSvH+XmKl1N64qLi9PT06Ojo62jxKioqNTU1OvXr0sb7Ny5U3odqbe3d/u6+X379jn3e3gcZjOlp1NcHNXX2457QwMNG2a5uEC+uK9fv/69995T9SxHcTGNGEEA+fvTtm1KV/NdD48Su3Tp0toosaKiIjk5Wdps9OjRdv6jnD171jppk5yc7AqTNlVVNGuWpfPevt123Ino6FFyc3PJeXcXZzBYVuy0WnKFhdfGxsbs7Ozk5GR/f/8Wq86PHCXu2LGjZ8+e7e7mIyIi9u/f76Dvoz0uXaIhQwiggACS7soqLaWcHLp3z8bG585RTg7V11NVFR0/TjYnRKSma9cefWhR4k5EZjOlpVnGggsWKHbymp+fn5qaGhER0WLV+a51IdEOzbv5MWPG2DmaP3PmjDRYUrCb37aNgoIIoIEDFXjxs0Bxl2RmWk5ex46V9eS1rIz++c89o0aNsqY8PDx8yZIlly9fbvc+v/766+bdfNuz8hKj0ahUNy91N9LgZM4cUmRIJVzciejUKflOXhsaKCuLkpLIx4eio3cDCAgISEpKysrKcshl6+Xl5R3p5t3c3OTp5u/do8mTSVoJUXAwKWLciai4mJ55xnLyunWrUw5x/Dj94hcUGmqZW9BqacqUxvXrN9bW1jr8WNu3b+/Ro0c7unmdTgegX79+B5x5l+ipUxQebrkEQNkbjAWNOxEZDPTyy44/eS0upvT0phk0gKKiKDWVHkwnOkvzbj42NvbSpUv2fNXp06eHDRtm7eZramocXtiaNZbRY0yM0/8SHkncuBOR2UxLllhOXl9/nUwmmj2bZs+2cT/80aM0ezatXdvqrgwGysykxERyd7ekvEsXSk4mmRedrd28j49P+7r5gwcPOqoYk4lSUix/G8nJTn+GjD2EjrtEOnn99FOqr7f82zz1VMt7hDdvJoDefbfl1zY2UnY2JSeTv7/laz09KTGRMjMVm/lp3s2PHTtWqW6+uNiy/u/pSf/4Rwd35jAcdyKy/JCV4q7VEkDvv/+dDR6O+/XrlJZGERFNg5aYGEpPp8eZTnSir776qnv37o/bzaempkrPbIuKijp69Gi7j56dTd26EUA9e1IHduN4HPcmUtyfeYaio8nTk5o/p8wad4OB/vY3S78l/erbl5YsoQ5MJzrL/fv3rd18XFycnTOe3377rXSHu7u7e0pKSl1d3eMed8UK0ukIoPHjqbT08et2Jo57Eynuzz5L33xDAMXHNzVZ415fb5lsCQigpCTKyiIXfwrGtm3bHrebNxgMixcvlrr56Ohok8lk57FqamoWLz4gXRqQkkJK3N7zCBz3Jta4E9H06QQ0nZs2H8x8/jmtXUtOmE50lvZ180eOHBk4cOAHH3xg51GuXLkydOhQABMmXP33vztQrjNx3Js0j/vVq+TtTU8+SdLzmlo7VVWRzMxM6aLigICAFStW2LPIVVtba2fX/vXXXwcHB0v3TJ4/f77DxToLx71J87gT0e9+RwAtXEjUKeJORHfu3Jk1a5bUzU+cOLGwsLDj+zSbzWlpaW5ubtL9Vi7+aGKOe5MWca+rowEDyM2Njh/vJHGXtKObb01lZaX1CT+pqan2nBgoi+PepEXciWjnTssMQ2eKOxHdvn175syZUjc/adKkGzdutGMnFy5ckOZwQkJCdu3a5fAinYHj3uThuBPRzJkE0CuvdKq4SzIzM0NDQ9vXzf/rX//y9fWVpm6u2XOluWvguDexGfebN8nPz3LZaieLOxHdvn37hz/8odTNT5482Z5u3mQypaSkSF8yb948Z1xm4zwc9yY2405Ef/qTZUWp88VdYu3mAwMD2+7m7969+8ILL0iLUGp8HCfHvUlrcTeZLG8O6qxxJ6LS0lJrN5+QkHDz5s2Ht8nJyenTpw+AHj16HJae8aU2HPcmjY2UlUU2n0tXUEBZWa54pYBjZWZmSk9slrr55k0rVqyQ7oGKi4srKSlRqsIO4rg3qaigTZvIZrclNf3vf7LXJLvS0lJpbtHazdfV1UnvhIL6n67McW8ivd3T5qPpTp0igBITZa9JIatWrZJWSQMDA6W7yH19fdetW6d0XR3lum/NZgqaP39+Xl7eD37wg8rKSqPRGBkZeeTIkbnSy63VTL53MzF1CQsL+89//rN3794+ffqEhIQEBQUpXZEDcNxZWyZMmKB0CY7EgxkmEO7dWyosxOeft/ywqEiJUpijcdxbOnsWb7yhdBHMOTjuLT3/PD79tOWH+fl4cAUhUzGOe0t+foiKavmh0ahEKczR+FSVCYTjzgTCcWcC4bgzgfCpapPQULz2Gp5+utWmoUNlr4k5lIaIlK6BMZnwYIYJhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlA/g+3umYgB2Za3wAAAABJRU5ErkJggg==)
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- Crippen Method
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- NIST Webbook
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