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

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

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	799.20	kJ/mol	NIST
BasG	766.70	kJ/mol	NIST
ΔcH°solid	-1897.40	kJ/mol	NIST
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	-1.00		Aq. Solubility Prediction
logPoct/wat	0.719		Crippen Calculated Property
McVol	56.770	ml/mol	McGowan Calculated Property
Inp	[689.00; 742.00]
Inp	742.00		NIST
Inp	725.60		NIST
Inp	705.00		NIST
Inp	709.00		NIST
Inp	742.00		NIST
Inp	689.00		NIST
Inp	704.00		NIST
Inp	704.00		NIST
Inp	689.00		NIST
Inp	705.00		NIST
Ip	[1228.00; 1243.00]
Ip	1243.00		NIST
Ip	1228.00		NIST
Ip	1228.00		NIST
Ip	1243.00		NIST
Tfus	[307.48; 308.15]	K
Tfus	308.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	307.48	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[284.56; 418.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51778e+01
Coefficient B			-3.90615e+03
Coefficient C			-2.22300e+01
Temperature range, min.			284.56
Temperature range, max.			418.14
Pvap	1.33	kPa	284.56	Calculated Property
Pvap	2.96	kPa	299.40	Calculated Property
Pvap	6.06	kPa	314.24	Calculated Property
Pvap	11.57	kPa	329.09	Calculated Property
Pvap	20.81	kPa	343.93	Calculated Property
Pvap	35.55	kPa	358.77	Calculated Property
Pvap	58.05	kPa	373.61	Calculated Property
Pvap	91.09	kPa	388.46	Calculated Property
Pvap	138.00	kPa	403.30	Calculated Property
Pvap	202.66	kPa	418.14	Calculated Property
Pvap	[1.51; 8.51]	kPa	[283.00; 323.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			4.96797e+00
Coefficient B			-2.98116e+02
Coefficient C			-2.17547e+02
Reference			Bauer and Burschkies, 1935
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			283.00
Temperature range, max.			323.00
Pvap	1.51	kPa	283.00	Calculated Property
Pvap	2.02	kPa	287.44	Calculated Property
Pvap	2.61	kPa	291.89	Calculated Property
Pvap	3.27	kPa	296.33	Calculated Property
Pvap	4.00	kPa	300.78	Calculated Property
Pvap	4.80	kPa	305.22	Calculated Property
Pvap	5.65	kPa	309.67	Calculated Property
Pvap	6.56	kPa	314.11	Calculated Property
Pvap	7.51	kPa	318.56	Calculated Property
Pvap	8.51	kPa	323.00	Calculated Property

Similar Compounds

Find more compounds similar to Methane, isothiocyanato-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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