- InChI
- InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
- InChI Key
- NEZGPRYOJVPJKL-UHFFFAOYSA-N
- Formula
- C7H7NO2S
- SMILES
- CSc1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 169.20
- CAS
- 701-57-5
- Other Names
-
- 4-Nitrothioanisole
- Benzene, 1-(methylthio)-4-nitro-
- 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).
- ΔfusH° : Enthalpy of fusion 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 |
|---|---|---|---|
| ΔfG° | 179.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 68.36 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.52 | kJ/mol | Joback Calculated Property |
| IE | 8.59 ± 0.01 | eV | NIST |
| log10WS | -2.87 | Crippen Calculated Property | |
| logPoct/wat | 2.317 | Crippen Calculated Property | |
| McVol | 119.500 | ml/mol | McGowan Calculated Property |
| Pc | 4189.32 | kPa | Joback Calculated Property |
| Tboil | 611.84 | K | Joback Calculated Property |
| Tc | 882.47 | K | Joback Calculated Property |
| Tfus | 385.60 | K | Joback Calculated Property |
| Vc | 0.456 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [264.24; 317.57] | J/mol×K | [611.84; 882.47] | 
|
| Cp,gas | 264.24 | J/mol×K | 611.84 | Joback Calculated Property |
| Cp,gas | 275.36 | J/mol×K | 656.95 | Joback Calculated Property |
| Cp,gas | 285.55 | J/mol×K | 702.05 | Joback Calculated Property |
| Cp,gas | 294.82 | J/mol×K | 747.16 | Joback Calculated Property |
| Cp,gas | 303.23 | J/mol×K | 792.26 | Joback Calculated Property |
| Cp,gas | 310.80 | J/mol×K | 837.37 | Joback Calculated Property |
| Cp,gas | 317.57 | J/mol×K | 882.47 | Joback Calculated Property |
Similar Compounds
![Ethanol, 2-[(4-nitrophenyl)thio]-.](data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAPoAAAD6CAIAAAAHjs1qAAAXl0lEQVR4nO3de1yUVf4H8M8woMEIgpIKa2RquqChhjEKitmyVkZhZrKVbLm5/krNTatVf1r2ynuuLeVPa3N1JW+9vIeaF3xpBrqBA4qi4g01LspNLjpcZpj5/v54aBhQYYTnmUHO9/3iH88znHMGPzNznuc554yKiMCYGJwc3QHG7IfjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAnB3dgQdMTk5OcnLyL7/8kpycPHHiRF9f32HDhjm6U8xWKiJydB9aNL1ef+LEiZTfnD171nLIw8PDbDYfPnx44MCBDuwhsx3HvT6TyXT27Nnk5OSkpKSkpKQzZ86YTCbLUS8vr+DgYK1W+9RTT23atGnjxo3e3t6JiYm9e/d2YJ+ZjTjuAHD9+nWdTie9fx89erS4uNhyyNnZuVevXkFBQUOGDAkNDfX393dyqjnhMRqNkZGRe/fufeyxx44ePerj4+Og7jNbCRr3BoYoAHx8fCz5DgoKcnV1vVc95eXlf/zjH48dO/bEE0/8/PPPnp6einedNYNAcc/MzExMTJTyffz4cYPBYDnk7u4eGBgoRTwsLKxz5862V1tUVDRkyJCMjIynn3567969Dz30kAJ9Z/Jo/XFfsWLFtm3bdDrdrVu3LIUuLi6BgYFarVar1QYHB/fu3VulUjW5iezs7JCQkKysrMjIyG3btqnVajk6zuTXyuM+b968PXv2JCUl4bchivQWHhIS4ubm1pyaicj6FZKenh4WFlZcXPzOO+98/fXXze03Uwi1XpWVlR4eHgC+/fbbvLw8GWvOzc0dNGjQzz//bF145MgRaSQzf/58GdtiMmrNcd+1axeAAQMGyF7znDlzAHh5eZ0+fdq6/IcfflCr1SqV6t///rfsjbLma81xHz9+PIB58+bJXrPJZHr11VcB+Pr6XrlyxfrQN998A0CtVm/btk32dlkztdq4G41Gb29vAGfPnlWi/qqqqvDwcAA9e/asN1L65JNPALi6uiYkJCjRNGuyVhv3+Ph4AL1791auidLS0v79+wMIDg6+ffu29aEpU6YAaN++fVpamnIdYPer1c6I3L59OwBpyCHJycnZvn17eXm5XE14eHjs2bOnW7duycnJUVFR1dXVlkMxMTGvvPJKaWnpyJEjr127JleLjSooWHnu3JOnT/udPz/s1q3Ddmv3geHo15siTCaTdEs/NTXVUrh06VIA0dHR8rZ18eJF6bbUG2+8YTabLeUVFRVDhw4FEBAQUFRUJG+jd1VcvOPkyY5lZQcNhuyysoMVFRl2aPTB0jrjnpCQAKBbt27W+dNqtQCUOINMTk5u164dgJkzZ1qXl5SU9OvXD4BWq6032lFCdvbfL1wYoXQrDzTb4p6fT+PHU6dOpFZTz560eDGZTAp3rFmmTZsG4MMPP7SUZGdnq1QqNzc3hWJ38ODBNm3aAPjiiy+sy3Nycrp16wYgIiLCaDQq0bRFUdGGlBSX69cXG40Fijb04LIh7lVV1L8/RUTQhQtUWUmHDtGjj5JVklqgxx57DMCxY8csJV999RWA0aNHK9fohg0bnJycVCpVbGysdfnFixc7deoEYNy4cdafNs1nNhtu307Oz/+/K1eijcZCIiosXHPmTGBKSpvMzHEmk+KfJw8cG+K+dSt17EhlZbUl+/ZR27ZUXKxYr5rl+PHjAH73u9+ZrD6CpDVHGzZsULTpzz//HICLi8u+ffusy5OSkjQaDYDZs2c3swmDIaekJC47e0ZGRmhqqqtOB+mnpGSP5THl5SfT0/2vXp3QzLZaHxvi/vHH9OKLdUqqq8nFhf77X4X61EyzZs0CMGXKFEtJQUGBs7Ozi4tLsfIv0Q8++ACAu7u7TqezLt+9e7ezszOAf/7zn/dVYXV1cWnpvtzczy5efOHkyYct+dbpoNM5paf7X7nyVn7+SoMh2/q3rl9fcu7c4OY/nVbGhrWqeXno2LFOiVoNLy/k5TX7spAiduzYAWD06NHWJdXV1SNHjrTDfPSlS5cWFhbGxsY+//zziYmJvXr1kspfeOGFtWvXRkdHf/DBB76+vmPHjr1XDUajMS0tLSkpKTk5OS0t5T//uWw2V1qOurh0dnML1mi0Go1Wo3lKrW5vOVRWtl+laqPRBBuNucXFW9q1CwUAEND0yZ6tTeOviM8+o+eeq1NSVUVOTpSSotBLsDlOnz4NwNvb2/q88NlnnwWwevVq+/TBYDA899xzALp37379+nXrQ4sWLQLQpk2bAwcOWJfn5OTExcXNmDEjNDS03mqS48efzMgIzcqafvPm91VVVxtot6ho/blz2hMnPNPSfK5e/avJdKuy8tK5c8EVFecUeZ4PIBvi/uOPpNFQgdXJ/ubN5O5Oer1y3WqyTz/9FMCECbXD1uLi4jZt2qjV6vz8fLt1Q6/XDx48GEBgYGC9EZR01cjDw2PFihXz5s2LiIiQTmQtVCqVv7//m2++uXLlypSUFIPB0ORuZGaO0+lw6lQ3gyGnuU+pVbAh7iYTDR9OgwfT0aOUlUXff08PP0z/+EftA379lf73f0nWaw5NFhgYCODHH3+0lHz33XcAnnnmGTv3JD8///HHHwcQHh5eXV1tKTeZTFFRUdI1HEvE27dvHx4ePnfu3Li4uMLCQrn6YDKVZ2SE6nQ4c6ZvdfVNuap9cNl23f32bZo1i/r0oS5dKCSE1q2rPVRdTQEBBND06Qp10XaXL1+WolNVVWUpjIyMBLBixQr79yczM9PX13fp0qX1yqX5PF5eXtOmTdu0aVO9OZXyMhoL09P9dTqcPz/MZKpQrqEHghx3VQ8dorZtCaDPP5ehtmZYvHgxgHHjxllK9Hq9m5ubk5NTTo5jPs3LrC/g/mby5MkAZs2aZZ8+VFVlnTrlp9Ph0qWXzObqxn+h9ZJpEsH335OTE6lUtGaNPBU2SXBwMIDt27dbSjZv3gwgJCTEgb2qx2w2d+3aFcDx48ft1mh5efqJE146Ha5d+x+7NdoCNTXu69ZRdp0LvbRiBQHk4kJW42Z7ysrKunOaQFRUFIBly5Y5pEt3dezYMQCPPPKIvHdYG3X79n9TU910OuTmfmbPdluUJsU9NpZUKurbl27WPfuZOZMAcnOjo0dl6dx9iYmJATBmzBhLiWWt6uXLl+3fn3uR7kNNmzbN/k2XlMSlpDjrdMjLW27/1luCJsW9pIT69SOABg0i6xlXZjO99RYBZ5568/x5uXpoq7CwMAAbN260lMTFxQF48skn7d2VBnXv3h2AoxY6FRR8q9MhJUV98+ZWh3TAsZo6mMnOpkcfJYAiIsh6op/RmPb2lx28zN26kT1PDm/cuKFWq9u2bVtaWmopfPPNNwEsWLDAfv1oTGpqKoDOnTtbX5q0s9zcT3U6fPXV0wKuLWzGqeqZM9ShAwH0179aF5eXU2goAXcZ7ChHWhAdERFhKTEYDB06dABw7lwLuqc4e/ZsAO+++65ju7Fz5ydOTk537qTQ6jXvykxSEmk0BNAnn1gXFxaSvz8BFBZGFXa51DtixAgAa6yuCx04cABAQECAPZq3mb+/P4D4+HjHdsNkMo0ZMwaAr6/v1asNTUyQS3l5eUGB42fhN/tCZFwcOTsToItNty7OziY/PwLopZdI4VUNtdMErP+gkyZNAjBnzhxl274fGRkZADp27Kj0Og9bWHZSePzxx+Xdc8ri8uXLsbGxU6dODQ0Nbdu2bVRU1Lhx46zvANqfHNfdV69+b1iaWk1b6578pKfXDHYmTpShkQasXbsWwB/+8AfrQr1ev2XLlosXLyrb9v2YN28egPHjxzu6IzUa2EmhaW7cuBEXFzd79uzw8PD27WunagJwdnaWrpL96U9/MjluKZw8t5kWLCCA2rShuvP8KCGBXF0JIOU21TIajdK71MqVK5VqQyYDBgwAsGvXLkd3pJZlbeELL7zQhM8cg8Gg0+liYmKio6MDAgLqbSvr4+MTERExd+7c+Ph4vV5/6tQpaQL2pEmTlHgutpBtafb77xNAHh5ktfafiGjnTho1SubZk9J02blz50ZERHh6erq5ubm6uh46dEjONuR25coVlUrl7u5eYZ+zGZvdayeFe6k3RLHOd7t27UJDQ6dOnRobG3vXiUCHDx+WttFctGiR/M/EBrLF3WSisWMJIB8fysyUq9YaZWVlhw4dWrhw4ahRo+78kgzpCkzXrl1//fVXmRuWj7Ttx2uvvebojtzFvXZSkBQXF8fHx0tvLh3rLvRRq9UBAQHR0dExMTE6nc6WUcrOnTulbTTttvzAmpwbb1RV0YgRBFCPHnTjRk1hURHpdGR9lfnkSbp1i4jo9u17Xpuvrqb0dIqNpalTKSiIwsLesf4re3h4hIaGzpgxIy4uLj8/3w5nXc0nTX/fsmWLoztyd9Y7KdzXEKUJbUkbgqvV6h07dsj9PBoh8z4zpaU0YAABpNXW7M2xfj0BFBNT+5hOnejIESKi5GRauLC2PCuLtm6ljz6isLCay5uWn2HDNmi12vfee2/9+vUXLly4W7syn3XJKzs728nJydXVtQX2zeK7775TqVRqtVpaU2vh7u7+zDPPzJo1a+fOnbm5ubK0Jd1/cHV1TUxMlKVCG8m/rVJ+PvXtS5s21fxz/Xry9SUvL8rKqimR4v7llzRmDA0aRJMmUX4++frWyTdAPXvSG2/Ql1/SL79QZWXj7TbzrEtRy5cvB/Dyyy87uiON+OKLL2bMmNGEIcr9MpvNb7/9tnRZVqE9a+9KkV3ErJebrV9PISE0eTK98kpNyV3f3f38yMODQkNpxgyKi6OmrbNTbkeXZho+fDiAddbLYlqqyspK+3wEGY3GF198EYCfn1+ZvSacKL5pnhT3oiLy9qbdu4ms4n71Ku3dW/Mwy1i/mSxnXXZbPNEoy7YfN+02p+IBUV5eHjZ0aPKwYdSnD9llG007xZ2IVq2ibt2ovLw27gqJj4+Xzrrud0cXhaxatQrA888/7+iOtETVRUU1iz+HDqXycqWbs9+G13/5C3x8sGyZ4g2Fh4evWbNGpVJNnz593bp1irfXGGnrbet9b5iFukMHHDiARx9FQgKiomC1abgilH49Wd7diejECfL0JI1G2Xd3yZIlSwC4uLjs379f8cburaSkRJrP02KvkLYI95hdKzu7fp1B//7485+h19ujrb///e/Tp083Go1jxoyRZpk7xK5duwwGQ1hYWL3NZFgdAQH48UdoNFi1CnPnKtiQoi8mIjpxgqwns5SU0MyZ8t92vSuz2Syt8Hj44YfPK7O8qqioaO/evZ9++unIkSMn3m0q3Msvvwxg+XJBF8vdn127pNm19OWXCrVgj68zmDyZ1q616dq57AwGg7Rj3p371zWN0WhMT0+PjY2dOHFivTuOfn5+9R6s1+s1Go1KpWrJsxtalnXrSKUiJyfavFmJ6hWP+/nzBJCnJzlqnrNerx80aBCAwMDAkpKSJtTQwAaOLi4uQUFB0qSo9PT0er+4ZcsWAIMH806892P+/JrptQosglE87lLn33pL6XYaUlBQ0Lt3bwDDhw+vtOFTprS0NCEhYfHixXdu4Ch9UEh3HBMSEhqu7bXXXgNw5y5irBFTphBA/frJvhOj4nF/8kkCKC5O6XYakZmZ2aVLFzS4vCAlJSU6OrpXr171JkV16dIlMjJywYIFBw8etF763TDLth+XLl2S73mIwWSimTOVWNuvbNyvXCGVitq1s9OK1YY1urzgyJEjtgxRGlZYWLhnz565c+cOGjRIrVb3799fjr4L7OZNmjGDnnqK/P1p1CiSVjVcuUJDhtT5grCVK8mGr0dXNu7LlhFAUVGKNnIfDh8+LK1IWLJkyZ1Hb9++/fXXX6empt7XDDPp5PVf//rXndNlIyMj+WuEm6W8nAIDKTycDh2itDT6/HNyc6Pt2yk9nYA608o//JCs9ga9F2XjHhJCgEIn2U20Y8eO5i8vuHDhwvr169977z2tVitNWLDQaDRhYWEfffTR1q1bs+vtK8ju18qV1LVrnYt6CxZQjx5NjrsNX1bTVDdu4Jdf8NBDeO455Rq5b6NGjVq+fPmkSZMmTpzYoUOHUaNG2fJbZWVlp06dOnr0aGJiYlJSUkFBgfXR7t27h4aGBgUFBQUFBQcH13sBsKY7fhwREbBeIjh2LGbPRmkpAJSUwOm3+6RVVbbUp2Dct2+H2Yxnn4W7u3KNNMW7776bnZ29cOHC119//eDBgyEhIXc+prq6+vz581K+U1JSpL2ZLEd9fHyCfhMaGiqtHmTyy87GkCF1SqSlmzduAMDvf19brtfjlVcarU/BuD+Rtn5k94GjR/++8Yfa3fz58/Py8lavXv3SSy8lJCRIux3l5uampKRIEU9NTa2oqLA8XqPR9O/f3xLxPn36OK7vIuncGYWFdUqkz1Xp6vCNG1Cra8o/+qjmNdAgxeJeVDR0zfihKpX5xQKgfeOPty+VSvXNN9/k5eXt3r172LBh/fr1O3nyZKHVX9bJyalPnz7BwcFarVar1fbt27fekjZmD4GBiI2F2Vw7aImPh48PvLyaVp9i/4U//IDqajz7rJNXi8u6xNnZefPmzSNGjCCigwcPAujSpcvAgQN5iNKCjB+PZcswfTo++wzt2uGnn/Dxx5gzp8n1KRb3bdsA2DKcciBXV9cDBw7k5uampqZqtVo/Pz9H94jV5e2Nn37C3/4Gb284O8PbGx9/jMmTkZEBT09Y3w10c4NG02h9KuszMNncuoVOnWAwICcHXbrIXz8TjcmEykpbAt0wZea779qFykoMHcpZZ/JQq5ufdSgV9wdhJMMEpMBgprwcnTqhvBzXruGRR2SunLFmUODdfd8+6PUIDuass5ZGgbifPw+1GrzwnrU8ylyZKSyEWt3kewGMKUSmd/eKCnz4Ifz84OQEPz8sWoSHHpKnZsbkI9O7++jRyMrCqlUICMDZs5gwAb6+iIvD7NkoLgaAJUta3EwxJh454p6ejgEDcO4cevasKbl0Cf7+SE5Gjx4wmwGgfXvUXRHHmP3JMZg5eRI9etRmHUDPnujZE6dOwcMDnp717/cy5iByxD0/H3fOpurUCXl5MlTOmHzkiHvXrneZapybC55xxVoYOeIeFIRr13DyZG1JWhoyMzFwoAyVMyYfOeLeowcmTMDYsdi/Hzk52L8fr76KCRPqjOYZawFkuhBpMiEmBhs3IjcXvr54/XW8/37twirGWgZl7qoy1iLZdX93xhyL484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCAcdyYQjjsTCMedCYTjzgTCcWcC4bgzgXDcmUA47kwgHHcmEI47EwjHnQmE484EwnFnAuG4M4Fw3JlAOO5MIBx3JhCOOxMIx50JhOPOBMJxZwLhuDOBcNyZQDjuTCD/D2opmYBpqDLQAAAAAElFTkSuQmCC)
Find more compounds similar to Methyl 4-nitrophenyl sulphide.
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