Chemical Properties of Thiocyanic acid, methyl ester (CAS 556-64-9)

InChI

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

InChI Key

VYHVQEYOFIYNJP-UHFFFAOYSA-N

Formula

C2H3NS

SMILES

CSC#N

Molecular Weight¹

73.12

CAS

556-64-9

Other Names

• CH3SCN
• Methane, thiocyanato-
• Methyl sulfocyanate
• Methyl thiocyanate
• Methylrhodanid
• Methylthiokyanat

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	796.70	kJ/mol	NIST
BasG	766.10	kJ/mol	NIST
ΔfusH°	6.57	kJ/mol	Joback Calculated Property
IE	[9.96; 10.07]	eV
IE	9.96 ± 0.05	eV	NIST
IE	10.07 ± 0.01	eV	NIST
IE	9.96 ± 0.05	eV	NIST
logPoct/wat	0.830		Crippen Calculated Property
McVol	56.770	ml/mol	McGowan Calculated Property
Inp	[661.00; 723.00]
Inp	661.00		NIST
Inp	723.00		NIST
Inp	665.00		NIST
Inp	711.00		NIST
Inp	693.00		NIST
Inp	665.00		NIST
Inp	661.00		NIST
I	[1266.00; 1295.00]
I	1276.00		NIST
I	1276.00		NIST
I	1274.00		NIST
I	1266.00		NIST
I	1278.00		NIST
I	1295.00		NIST
I	1295.00		NIST
Tboil	404.20	K	NIST
Tfus	218.65 ± 0.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[84.92; 105.07]	J/mol×K	[416.02; 638.81]
Cp,gas	84.92	J/mol×K	416.02	Joback Calculated Property
Cp,gas	88.60	J/mol×K	453.15	Joback Calculated Property
Cp,gas	92.15	J/mol×K	490.28	Joback Calculated Property
Cp,gas	95.58	J/mol×K	527.42	Joback Calculated Property
Cp,gas	98.88	J/mol×K	564.55	Joback Calculated Property
Cp,gas	102.05	J/mol×K	601.68	Joback Calculated Property
Cp,gas	105.07	J/mol×K	638.81	Joback Calculated Property
ΔvapH	40.70	kJ/mol	332.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[294.33; 433.51]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46921e+01
Coefficient B			-3.74338e+03
Coefficient C			-3.44520e+01
Temperature range, min.			294.33
Temperature range, max.			433.51
Pvap	1.33	kPa	294.33	Calculated Property
Pvap	2.99	kPa	309.79	Calculated Property
Pvap	6.17	kPa	325.26	Calculated Property
Pvap	11.82	kPa	340.72	Calculated Property
Pvap	21.27	kPa	356.19	Calculated Property
Pvap	36.26	kPa	371.65	Calculated Property
Pvap	59.00	kPa	387.12	Calculated Property
Pvap	92.15	kPa	402.58	Calculated Property
Pvap	138.85	kPa	418.05	Calculated Property
Pvap	202.66	kPa	433.51	Calculated Property

Similar Compounds

Find more compounds similar to Thiocyanic acid, methyl ester.

Sources

• 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
• The Yaws Handbook of Vapor Pressure

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.
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