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

87.15

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_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).
• 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
ΔfusH°	9.16	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
logPoct/wat	1.221		Crippen Calculated Property
McVol	70.860	ml/mol	McGowan Calculated Property
Tboil	[417.55; 419.20]	K
Tboil	419.20	K	NIST
Tboil	417.55 ± 0.60	K	NIST
Tfus	187.65 ± 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	[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 Yaws Handbook of Vapor Pressure
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

• 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.