- InChI
- InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
- InChI Key
- DMGGLIWGZFZLIY-UHFFFAOYSA-N
- Formula
- C6H7NO
- SMILES
- Cc1ccc[n+]([O-])c1
- Molecular Weight1
- 109.13
- CAS
- 1003-73-2
- Other Names
-
- «beta»-Picoline N-oxide
- 3-Picoline, 1-oxide
- «beta»-Picoline 1-oxide
- 3-Methylpyridine N-oxide
- 3-Methylpyridine 1-oxide
- 3-Picoline N-oxide
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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 | 0.3315 | Relay (... Calculated Property | |
| PAff | 935.20 | kJ/mol | NIST |
| BasG | 902.80 | kJ/mol | NIST |
| ΔfG° | 204.19 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 116.30 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | 8.80 ± 0.70 | kJ/mol | NIST |
| ΔsubH° | 82.20 ± 2.40 | kJ/mol | NIST |
| ΔvapH° | 58.75 | kJ/mol | Relay (... Calculated Property |
| IE | 8.20 ± 0.02 | eV | NIST |
| log10WS | 0.19 | Relay (... Calculated Property | |
| logPoct/wat | 0.628 | Crippen Calculated Property | |
| McVol | 87.490 | ml/mol | McGowan Calculated Property |
| Pc | 4683.36 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 450.37 | K | Relay (... Calculated Property |
| Tc | 669.58 | K | Relay (... Calculated Property |
| Tfus | 344.10 | K | Relay (... Calculated Property |
| Vc | 0.287 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
![3-[(methylthio)methyl]pyridine.](data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAPoAAAD6CAIAAAAHjs1qAAAXX0lEQVR4nO3de1QUV54H8F+/AKFRiAoSFaXF6BozIIgMobsFaXQwSJxRd8Y/iGeyM2x2Rj2ZyXE8jhk9Z8bjkMTNuklmJ8RjouM5cSC4G0FBAUVoENGOioqi8rLlJaDNo3n16+4f5WkRmqboV0Hf3+f4j13VVT/lW0XVrXvr8gghgBAd+FwXgJDrYNwRRTDuiCIYd0QRjDuiCMYdUQTjjiiCcUcUwbgjimDcEUUw7ogiGHdEEYw7ogjGHVEE444ognFHFMG4I4pg3BFFMO6IIhh3RBGMO6IIxh1RBOOOKIJxRxTBuCOKYNwRRTDuiCIYd0QRjDuiCMYdUQTjjiiCcUcUwbgjimDcEUUw7ogiGHdEEYw7ogjGHVEE444ognFHFMG4I4pg3BFFMO6IIhh3RBGMO6IIxh1RBOOOKIJxRxTBuCOKYNwRRTDuiCIYd0QRjDuiCMYdUQTjjiiCcUcUwbgjimDcEUUw7ogiGHdEEYw7ogjGHVEE444ognFHFMG4I4pg3BFFMO6IIhh3RBGMO6IIxh1RBOOOKIJxRxTBuCOKYNwRRTDuiCJCrgtAbstgMNy8eVOpVCYlJc2cOXP27NlcVwQ8QgjXNSD3YTAYqqqqysrKysvLi4qKNBoNALzxxhuEkEuXLs2cOZPb8jDuyF59fX0VFRWlpaWlpaWVlZWDg4PmRYsXL46Oji4vL29oaFi5cuWFCxemT5/OYakYd2SL3t7eyspK5iyuVCqHhobMiyQSiUKhiI2NjYuLCw4OBoD29na5XH7//v2YmJiCggKxWMxV2Rh3xFZ7e3tlZSVzlXLjxg2TycR8LhAIlixZIpVKFQpFfHz8rFmzRn/38ePHcrm8sbFRoVDk5uZ6eXm5tvbnMO7ImpaWlvLycuYsfv36dXNahEJhWFgYcxaXyWR+fn7jbqq2tlYul7e2tqakpGRnZ4tEIueWbgnGHY1UX19vvtesr683f+7j4xMeHs6cxWNjY6dNmzbRLd+5cycuLu7p06ebNm3KzMwUCAQOLXx8GHcEAFBfX19UVFRWVnbp0qXHjx+bP/f19Y2OjmbyvWrVKg8PDzt3dPPmzTVr1mg0mm3btn3zzTc8Hs/ODU4Ixp1SRqPx5s2bzFn84sWLT58+NS8KDAyMiopizuIrVqzg8x38LLKiomLt2rVarXbHjh2fffaZYzduHcadInq9/tatW8xZXKlUdnd3mxcFBQVJpdLY2FipVBoREeHsk25RUdGGDRsGBwc//PDDv/zlL07d13AYdzfHNIozZ/GysrLhjeISiYTJd2JiYkhIiIsLy8nJ2bx5s16vP3jw4J49e1yzU4y7G2IaxZmz+LVr13Q6HfM5n89funQpcxaPj4+fP38+t3WeOnXq5z//udFoPHTo0AcffOCCPWLc3Y1arV66dOnAwADzV5FItHLlSplMJpfLpVLpjBkzXFyPyWSycvV//Pjxd999lxCSkZHx61//2tnFYNzdSnd39+zZsz09PSMjI+Pi4mQyWUxMjLe3NyfFEEL+8Ic/dHR0fP3111YS/8UXX+zYsUMgEJw4cWLr1q1Orwm5jczMTACIi4vjuhBCCHnw4IGPjw8A7Ny50/qazN2qSCTKyclxakkYd7fyzjvvAMAnn3zCdSHPFRUVMf0F9u7da31N5m7Vw8MjPz/fefVg3N2H0WgMCAgAgLt373JdywunT59m+gscPHjQ+prM3aq3t3dJSYmTisG4u4+KigoACAkJ4bqQkbKzs5n+AocOHbKymslkYu5Wp0+ffu3aNWdUgnF3Hx9++CEA7Nixg+tCLDh27Bifz+fxeF999ZWV1QwGA3O3OmvWrDt37ji8DIy7+wgPDweAc+fOcV2IZZ9//jkACASCb7/91spqOp1uw4YNABAQEHDv3j3H1oBxdxPNzc08Hs/Hx2dgYIDrWsZ04MABNi0wQ0NDP/nJTwBg/vz5DQ0NDiwA4+4mMjIyAODtt9/mupBxmFtg8vLyrKzW19cnl8sBIDQ0tKWlxVF7x7i7iZSUFAAY68q4qampt7fXxSWNhWULTHd398qVKwFg+fLlnZ2dDtk1xt0dDA4OisViHo/X1NRkcYV33nnH09MzMzPTxYVZxL4FpqOj4/XXXweA8PDwZ8+e2b9rjLs7yM/PB4AVK1ZYXGpuj3f4nZ/N2LfAPHnyZOnSpQAQExNj/y8ojLs72L59OwD86U9/srj08uXLACCRSFxclXXsW2DUavXChQsBICEhwc4bcYy7O1i0aBEAXLlyxeLSvXv3sum44npDQ0NJSUlsWmAePnwYFBQEACkpKTqdzuY9YtynvOrqagCYPXu20Wi0uEJYWBgAnD9/3sWFscG+Beb27dvMS8g2bdpkMBhs2x3Gfcr7+OOPAWDbtm0Wl5rb4wcHB11bF1vsW2Bu3Ljh7+/P/GPHOratm0px1+ma29v/pla/r1bvbGs7pNVeJcTEdVHcW716NQBkZWVZXPrll18CwMaNG11c1YSwb4G5fPky8xKy7du327CjKRP3zs5vrl/3Uqlg+J+mpj1c18Wxrq4ukUgkFAo1Go3FFZjbwSNHjri2rglj3wLDvlPxaFMj7gMDd3/4QXD9uld7+//odC1GY19//63W1nSt1vLNGT3++c9/WhnPMW57/KTCvgWGfafiEaZG3Fta/qxSQVPTbq4LmXRSU1OtjOfIy8sDgIiICBdXZTP2LTAsOxWPMDVm7zAYngGAQPAK14VMLiaT6fz58wCQnJxscYWzZ88CwFtvveXSsuwQGhpaUFAwc+bMnJycrVu3Go3GsdbctGnT0aNH+Xz+rl27jhw5wnYHdh+QrtDe/jeVCm7dWtDf7/g+0FMX8/zIyngO6+3xkxb7FhiWnYrNpkbcDQbN7dsSlQp++MGztvanGs33JpOe66K4Z/350bjt8ZMZ+xYYlp2KGZM97ibT8wcKOl3ro0fv3bjhx7TJVFUFtbV9SnlDJDOeY6znRx999BGM3R4/+U10WLeXl1d9fb31NSdj3AcH6zo6MhoaUm/dWtDZ+c3wRUbjwLNn2bW1P1Wp+CoVtLV9zFGN3Bt3PAfztHKs9vgpgX0LzOrVq5csWVJYWGh9tUlxq0qIob9f9eTJf9XVbayqmnXnzqJHj/796dMTOt2jvj7V8DX5fC9//02LFv3vokX/BwBtbekAJo6q5tiZM2cIIYmJiRZnwuju7q6oqBCJRImJia6vzVFSUlL+8Y9/CAQCtVptfU1CyP3797u6uqyvxtlEk4QYBgaqtNoyrba8p6fIaNSYF4lEQWKxVCyOFYul3t4RFr/u55fi4RGs06n1+naRaI6rqp5ErLe65Ofn6/X6+Ph4NvNqTGa/+MUvQkJCVq1aZWUdjUZz+fJlkUikUCisb82lcTeZ+vv7r2u15b29RVptuck0YF7k6Slh8u3jEztt2ussNjVoMHQA8Ph8bt4Ix62hoaGLFy/yeDymR+FoU64J0oro6GjrK5w/f95gMKxZs2bcY9vpcTcae/v6KrXasr6+8t5eJSEvpmjz9JT4+irE4lhf3zgPj2ArG9FoMvX6dn//LcyJ3Gjsfvx4h8k0IBbLBAIuJy7kSnFxsVarjYiImDt37uilJpOpoKAAxm6PdzPsj22nxH34FG2ffSbw9LzKfM7jCby8lonF0unTFb6+8UKhhSnaLOrs/Kan5/zjx++LRHMEAt+hoUZChkSiVxcs+AoAjEZNS8u+uXM/oudMb/0HfOXKlfb2dolEsmTJEtfWxQGj0Xju3DlwcdzVanVJSYlSqVQqlTU1NebP795NkMlkvr5ysVguFr/J59syp2ZoaG5PT2F399nBwRpCBr29I729I2fNelcg8AOAhoZt3d25g4P3Q0NzeTxPR/2LJjNmtN5YP2DmYGA6h7m9ysrKzs5Olse2XXE3T9FWVlZ29+5d8+f2T9E2Ao8nmjFj/YwZ6y0unT//0/5+VU9PYX39v0ok2TweBzMYutLdu3fr6upmz54dFRVlcQV3unAf14SO7QnH3TxFW0lJyfDmIWaKNmbyE7lcbv8Ubex5eoYuXlzw4EFcV1dOQ8PWkJBMHs/VMxi6EvMDXr9+vcWXpre0tNy6dcvHx4dpd3d7Z86cAdbH9vhx53CKNvamTVu+eHHRgwdrNJpTfP6/LVz4NcCkeKTgDNZP3rm5uUx7vKen+1/XNTU13b59WywWszy2x4+7QqG4dOmS+a8LFiyQy+VyuVwmk02qOyFv7/DFi88+eLD26dPjAoHv/Pmfc12RU3R3dzNtzGM9P6LtSmZCx/b4cV+1apVareZwijb2fHxiQkO/r61Nbm//QiCY8eqrB7iuyPHOnTtn5fnR0NBQcXGxlfZ4NzPhY3vcfgtTrj+dRnP6hx9EKhW0tk5sqMuUwIznGGtMw5Qbz2GPgYEBb2/vCY3VGv8Cl8Mrctv4+aWEhJzk8QTNzX988uQ/uS7HkczjOaw3QVLydKm4uLi/v3+sZ20WTbEos+Tvv2nBgqMA/KamXZ2drIe6THqVlZXM8yNmFPNo7B+4uAEb7lLcM+4AMHPmtvnz/xuAqNX/8ezZSa7LcQzrJ+/q6mqmPZ55bYvbw7i/JCBg+6uvHiDE2Ni4rbs7l+tyHMB6G7P5xz/lrj9tUF1d3djYGBAQMKFj283/X4KC9s6Zs4cQfV3d5u7ufK7LsYv5+RHzHqXRqGqCZI78sZ61jcXN4w4Ac+ceDAz8gBBdff1mrbaU63JsZ/35kXk8x7h9vt2Dbcc2Z8M7XGnevE+MRk1n59e1tSmhoRfE4kiuK7KF9R+wt7d3Xl5eTU3NVB/PwYZGYzKZ3vbza5jwWC1nNoxOIiaTob5+a06O5I03/sUZMxg629R6H5iznTxJAEhCwoQH5rv/xQyDxxMsXHg8O3vV7dv3EhMTa2trua5oYi5evKjValesWMG+jdmNnTkDALB+PW+iX6Ql7gDA44mOHDmelJTU2tq6Zs2axsZGritiy2g0njhxAqh5fmSd0QjnzwMA2PCfQcW1u5mHh0d2dnZSUlJpaWliYmJpaSnzRsJJyGAwVFVVMR1Ri4qKurq6/Pz8mLdQUO7KFejsBIkEXntt4l92xqXVJOeMGQwdQqvVFhUV7du3Ly4ubsSYmDlz5gDrd2W5tz17CAB5/31bvktj3IkTZjC0WW9vb2Fh4f79+xUKxYgWRolEkpaWdvz48cbGRsJ6Al6396MfEQAy3guULKM07sTRMxhOdNc5OTm7d++OjY0dfn0iEAiWLVuWlpaWlZXV0dEx+ossJ+B1Y2o14fGIWExsm3qH3rgTh85gOK6WlpasrKydO3dGRkbyeC+aFIRCYWRk5M6dO7Oyssb9PcN+Al539fe/EwDys5/Z+HWq404cN4OhRXV1dcePH09LS1u2bNnwqxRvb+/Y2Njdu3cXFhb29/dPaJvsJ+B1S8nJBIAcPWrj12mPO3HQDIZmdXV1GRkZqampwcEvvSjK19dXoVDs37+/sLDQzknw2E/A62b6+4m3N+HxSHOzjVvAuBNi3wyGBoNBpVIdPnx4y5YtzGFjFhAQkJycnJ6erlKpHDsojP0EvO7k7FkCQFautH0LGPfnJjSDoV6vV6lU6enpycnJI/qoBAUFbdmy5fDhwyqVymRy4uvn2U/A6zZ+8xsCQPbvt30LGPcXrL8/X6vVKpXK9PR0hUIx4h3TEokkNTU1IyOjrq7OlQVP2gcITrJwIQEgV6/avgWM+0tGvD+/p6ensLCQaTEc8aIoc6O4Wq3msODJ8wDB2W7fJgAkIIDYc1WIcR/p5MmTzAyGwcHBw4cOCIXCH//4x7t27crNzR1rzl5OcPgAwZX++lcCQH75S7s2gnG34NixY0xHapFIFBkZuXv37pycnK6uLq7rGpMrHyBwRSolACQ7266N8AghgEYhhFy9ejU8PHyqvHqutrZWLpe3trampKRkZ2e7WWcyjQYCAoDHg44OmDHD9u1Q1AF4Qng8XnR09FTJOoyagNdgMHBdkSPl54PBAHK5XVkHjLs7Wb58eVFRkb+//6lTp371q1+ZTO4zSdvZswAA9g86x4sZd1NRUbF27VqtVrt9+3ZmUmk38OQJ5OVBQgIEW5vTaHwYdzd04cKF5OTkwcHB3/3ud59++inX5bzw4AFUVkJqqrV1tFrQ68HLC0ZPgtHdDYSAXUPPHXDPjCYf9hPwOltdHcnIIKmpJDiYABAAYr3Tw/r1BIAsXkxGtzAFBhIfH7uKwbi7rezsbKFQCGO/LthJ9Hpy5Qr55BOyYQPx938eceZPYCDZvJlY79XGxB2A/PnPIxdh3JE1x44d4/P5PB4vIyPDqTvS64lKRdLTSXIy8fN7KeJBQWTLFnL4MFGpCJs+REzc580jXl7k4cOXFmHc0TiYu1U+n//tt986dsvDOxElJPxxeMQlEpKaSjIyiA19iJi4Hz1KAEhi4kuLMO5ofMzdqkAg+O677+zcVGdn5/fff//73/8+KiqKuVJiLFsWFRZGduwg331H2trs2gUT90ePyIYNBICcPPliEcYdsWLPsO62tjZmZG1kZOTwTkQCgcA87NCB/THNcX/4kHh6kjlziLmDEsYdsWXDsO733nsvNDR0eDvetGnT4uLi9u3bV1hYqNVqnVGnOe6EkL17CQD57W+fL8K4I7ZMJlNaWhpMZFj3m2++CQA+Pj7mYYfO63/2+PHzC/3hce/vJyEhhM8nTL0YdzQBRqORGdbt5+d348aNcddXKpUqlcr+8btjaW4mWVkkLY0sW0YAyLvvEvJy3AkheXkEgMTEEJPJAXGn66V5lOPz+SdOnNDr9dnZ2evWrSspKRlrjieGVCp1bAGEQHU1lJaCUgmlpdDS8mLRjBlgcaL1pCRISYGcHMjMdEAB2ImAOjqdbuPGjfn5+fPmzVMqlUxHeecxGqGmBsrLoagIiouhs/PFooAAWLUKpFKIjYXoaGD6LL/1FuTlwaNHL7rHNDbC669DYCB0dYFOB1qtHdXY+fsITUXDh3U32/wWi7ENf+o04sHquE+dRlzMMA4ceP51Oy9m8OxOqZ6enoSEBJVKtWTJkpKSksDAQDs3qNVqr127X1wcWVICV6/C4OCLRa+9BjIZyOUgl8O4v0tGn90BQKeDsDCoqQEfH7vO7njtTqnp06cXFhbGx8ffvHlz3bp1xcXFzJt2JqS3t7eyspJ5K7dSqRQKhTqdRq8XAYBEAgoFxMZCXJy9vXYBwMMDPv8cJjozzWh4dqdae3v76tWra2pqYmJiCgoKmDftWNfW1qZUKpVKZUlJyZ07d8yDSIRCYURERFLSqYiIeVIpvPKKk0u3Ccaddk1NTTKZrLGxMSEh4cyZMyNeocNoaWkpLy9nzuLXr183Z0YoFIaFhSkUitjYWJlMNvlnQcO4I6itrV29enVLS8u6detOnz7NjNCtr683zx1SX19vXtnHxyc8PFwqlSoUCqlUavHwmLQw7ggAoLq6Oi4urrOzMzo6et68eWVlZU+ePDEvfeWVV6RSqVwul8lkERERwzuHTS0Yd/RcVVVVfHx8YGBgTU0NAAQGBkZFRTFn8RUrVrjHxPMYd/RCc3PzvXv3Hj16JJPJXrNlpq/JDuOOKOIOv6EQYgnjjiiCcUcUwbgjimDcEUUw7ogiGHdEEYw7ogjGHVEE444ognFHFMG4I4pg3BFFMO6IIhh3RBGMO6IIxh1RBOOOKIJxRxTBuCOKYNwRRTDuiCIYd0QRjDuiCMYdUQTjjiiCcUcUwbgjimDcEUUw7ogiGHdEEYw7ogjGHVEE444ognFHFMG4I4pg3BFFMO6IIhh3RBGMO6IIxh1RBOOOKIJxRxTBuCOKYNwRRTDuiCIYd0QRjDuiCMYdUQTjjiiCcUcUwbgjimDcEUUw7ogiGHdEEYw7ogjGHVEE444ognFHFMG4I4pg3BFFMO6IIhh3RBGMO6IIxh1RBOOOKIJxRxTBuCOKYNwRRTDuiCIYd0QRjDuiCMYdUQTjjiiCcUcU+X/anIgJJFkeiwAAAABJRU5ErkJggg==)
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Sources
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- Crippen Method
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- NIST Webbook
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