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Predicted properties of the compound entered.

ID ABQKHKWXTUVKGF-UHFFFAOYSA-N
Formula C8H7NS
IUPAC Name 1-isothiocyanato-4-methylbenzene
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
Standard InChIKey (User Input) InChIKey=ABQKHKWXTUVKGF-UHFFFAOYSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers 1-isothiocyanato-4-methylbenzene | 1-isothiocyanato-4-methyl-benzene | 622-59-3 | 4-Tolylisothiocyanate | BRN 0386032 | EINECS 210-745-5 | ISOTHIOCYANIC ACID, 4-TOLYL ESTER | Isothiocyanic acid, p-tolyl ester | p-Tolyl isothiocyanate | 68677_FLUKA | InChI=1/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H | benzene, 1-isothiocyanato-4-methyl- | SBB008290 | FR-1176 | ZINC00167217 | 253715_ALDRICH | 4-Methylphenyl isothiocyanate | 4-12-00-01938 (Beilstein Handbook Reference)
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Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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