Chemical Properties of Methane, isothiocyanato- (CAS 556-61-6)

InChI

InChI=1S/C2H3NS/c1-3-2-4/h1H3

InChI Key

LGDSHSYDSCRFAB-UHFFFAOYSA-N

Formula

C2H3NS

SMILES

CN=C=S

Molecular Weight¹

73.12

CAS

556-61-6

Other Names

• Isothiocyanic acid, methyl ester
• Isothiocyanatomethane
• Methyl isothiocyanate
• Methyl mustard oil
• Methyl thioisocyanate
• Morton EP-161E
• Trapex
• Trapexide
• Tropex
• WN 12
• CH3NCS
• EP-161E
• Isothiocyanate de methyle
• Isotiocianato di metile
• Methylisothiocyanaat
• Methyl-isothiocyanat
• Methylisothiokyanat
• Methylsenfoel
• MIT
• Mitc
• UN 2477
• Vorlex (Nor-Am)
• Vortex
• Biomet 33
• Degussa methyl isothiocyanate
• MeNCS
• Methane isothiocyanate
• Methyl mustard

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.1949		Relay (... Calculated Property
PAff	799.20	kJ/mol	NIST
BasG	766.70	kJ/mol	NIST
ΔcH°solid	-1897.40	kJ/mol	NIST
ΔfG°	163.14	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	131.52	kJ/mol	Relay (... Calculated Property
ΔfH°solid	79.60 ± 1.30	kJ/mol	NIST
ΔvapH°	37.30	kJ/mol	NIST
IE	[9.13; 9.37]	eV
IE	9.13 ± 0.15	eV	NIST
IE	9.25 ± 0.03	eV	NIST
IE	9.37 ± 0.02	eV	NIST
log10WS	-1.10		Relay (... Calculated Property
logPoct/wat	0.719		Crippen Calculated Property
McVol	56.770	ml/mol	McGowan Calculated Property
Pc	5190.64	kPa	Joback Calculated Property
Inp	[689.00; 742.00]
Inp	725.60		NIST
Inp	705.00		NIST
Inp	709.00		NIST
Inp	Outlier 742.00		NIST
Inp	689.00		NIST
Inp	704.00		NIST
Inp	704.00		NIST
Inp	705.00		NIST
I	[1228.00; 1243.00]
I	1243.00		NIST
I	1228.00		NIST
I	1228.00		NIST
Tboil	355.36	K	Relay (... Calculated Property
Tc	591.13	K	Relay (... Calculated Property
Tfus	317.42	K	Relay (... Calculated Property
Vc	0.209	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Methane, isothiocyanato-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.