Thiocyanic Acid, Methyl Ester Datasheet

Thiocyanic acid, methyl ester

Other names: CH3SCN; Methane, thiocyanato-; Methyl sulfocyanate; Methyl thiocyanate; Methylrhodanid; Methylthiokyanat. InChI: InChI=1S/C2H3NS/c1-4-2-3/h1H3 InChI Key: VYHVQEYOFIYNJP-UHFFFAOYSA-N Formula: C2H3NS SMILES: CSC#N Molecular Weight: 73.12 CAS: 556-64-9

Physical Properties

Property Value Unit Source

PAff 796.70 kJ/mol NIST Webbook

BasG 766.10 kJ/mol NIST Webbook

∆ G° 132.26 Joback Method f kJ/mol

∆ H° 122.14 Joback Method f gas kJ/mol

∆ H° 6.57 Joback Method fus kJ/mol

∆ H° 37.34 Joback Method vap kJ/mol

IE 9.96 ± 0.05 eV NIST Webbook

IE 10.07 ± 0.01 eV NIST Webbook

IE 9.96 ± 0.05 eV NIST Webbook

logP 0.83 Crippen Method oct/wat

P 4973.33 Joback Method c kPa

T 404.20 NIST Webbook boil K

T 638.81 Joback Method c K

T 218.65 ± 0.50 NIST Webbook fus K

V 0.23 3 Joback Method c m /kg-mol

Temperature Dependent Properties Property Value Unit Temperature (K) Source

C 84.92 J/mol×K 416.02 Joback Method p,gas ∆ H 40.70 332.5 NIST Webbook vap kJ/mol

Sources

Joback Method: https://en.wikipedia.org/wiki/Joback_method NIST Webbook: http://webbook.nist.gov/cgi/inchi/InChI=1S/C2H3NS/c1-4-2-3/h1H3 Crippen Method: http://pubs.acs.org/doi/abs/10.1021/ci990307l

Legend

PAff: Proton affinity (kJ/mol). BasG: Gas basicity (kJ/mol). C : Ideal gas heat capacity (J/mol×K). p,gas ∆ G°: Standard Gibbs free energy of formation (kJ/mol). f ∆ H° : Enthalpy of formation at standard conditions (kJ/mol). f gas ∆ H°: Enthalpy of fusion at standard conditions (kJ/mol). fus ∆ H°: Enthalpy of vaporization at standard conditions (kJ/mol). vap ∆ H: Enthalpy of vaporization at a given temperature (kJ/mol). vap IE: Ionization energy (eV). logP : Octanol/Water partition coefficient . oct/wat P : Critical Pressure (kPa). c T : Normal Boiling Point Temperature (K). boil T : Critical Temperature (K). c T : Normal melting (fusion) point (K). fus V : Critical Volume (m3/kg-mol). c

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