Chemical Properties of Thiocyanic acid, ethyl ester (CAS 542-90-5)

InChI

InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3

InChI Key

WFCLYEAZTHWNEH-UHFFFAOYSA-N

Formula

C3H5NS

SMILES

CCSC#N

Molecular Weight¹

87.14

CAS

542-90-5

Other Names

• Aethylrhodanid
• Ethane, thiocyanato-
• Ethyl rhodanate
• Ethyl sulfocyanate
• Ethyl thiocyanate
• Ethylthiokyanat

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• P_vap : Vapor pressure (kPa).
• 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
ΔfG°	140.68	kJ/mol	Joback Calculated Property
ΔfH°gas	101.50	kJ/mol	Joback Calculated Property
ΔfusH°	9.16	kJ/mol	Joback Calculated Property
ΔvapH°	39.57	kJ/mol	Joback Calculated Property
IE	[9.77; 9.89]	eV
IE	9.89 ± 0.01	eV	NIST
IE	9.77 ± 0.05	eV	NIST
log10WS	-1.32		Crippen Calculated Property
logPoct/wat	1.221		Crippen Calculated Property
McVol	70.860	ml/mol	McGowan Calculated Property
Pc	4362.63	kPa	Joback Calculated Property
Tboil	[417.55; 419.20]	K
Tboil	419.20	K	NIST
Tboil	417.55 ± 0.60	K	NIST
Tc	658.75	K	Joback Calculated Property
Tfus	187.65 ± 0.50	K	NIST
Vc	0.283	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.51; 148.09]	J/mol×K	[438.90; 658.75]
Cp,gas	118.51	J/mol×K	438.90	Joback Calculated Property
Cp,gas	124.00	J/mol×K	475.54	Joback Calculated Property
Cp,gas	129.27	J/mol×K	512.18	Joback Calculated Property
Cp,gas	134.31	J/mol×K	548.82	Joback Calculated Property
Cp,gas	139.14	J/mol×K	585.47	Joback Calculated Property
Cp,gas	143.73	J/mol×K	622.11	Joback Calculated Property
Cp,gas	148.09	J/mol×K	658.75	Joback Calculated Property
ΔvapH	44.20	kJ/mol	390.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[312.86; 446.13]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38871e+01
Coefficient B			-3.09362e+03
Coefficient C			-8.53820e+01
Temperature range, min.			312.86
Temperature range, max.			446.13
Pvap	1.33	kPa	312.86	Calculated Property
Pvap	3.06	kPa	327.67	Calculated Property
Pvap	6.39	kPa	342.48	Calculated Property
Pvap	12.30	kPa	357.28	Calculated Property
Pvap	22.13	kPa	372.09	Calculated Property
Pvap	37.60	kPa	386.90	Calculated Property
Pvap	60.78	kPa	401.71	Calculated Property
Pvap	94.12	kPa	416.51	Calculated Property
Pvap	140.40	kPa	431.32	Calculated Property
Pvap	202.66	kPa	446.13	Calculated Property

Similar Compounds

Find more compounds similar to Thiocyanic acid, ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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