Chemical Properties of Thiocyanic acid, phenylmethyl ester (CAS 3012-37-1)

InChI

InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

ABNDFSOIUFLJAH-UHFFFAOYSA-N

Formula

C8H7NS

SMILES

N#CSCc1ccccc1

Molecular Weight¹

149.21

CAS

3012-37-1

Other Names

• Thiocyanic acid, benzyl ester
• «alpha»-Thiocyanatotoluene
• Benzylthiocyanate
• Solvat 14
• Toluene, «alpha»-thiocyanato-
• Tropeolin

• 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).
• 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.
• 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°	295.19	kJ/mol	Joback Calculated Property
ΔfH°gas	234.83	kJ/mol	Joback Calculated Property
ΔfusH°	16.15	kJ/mol	Joback Calculated Property
ΔvapH°	52.97	kJ/mol	Joback Calculated Property
IE	9.06 ± 0.05	eV	NIST
log10WS	-3.01		Crippen Calculated Property
logPoct/wat	2.401		Crippen Calculated Property
McVol	117.550	ml/mol	McGowan Calculated Property
Pc	3615.89	kPa	Joback Calculated Property
Inp	[1313.00; 1339.00]
Inp	1313.00		NIST
Inp	1339.00		NIST
Inp	1339.00		NIST
Tboil	505.70	K	NIST
Tc	832.66	K	Joback Calculated Property
Tfus	305.73	K	Joback Calculated Property
Vc	0.456	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.29; 295.78]	J/mol×K	[579.98; 832.66]
Cp,gas	244.29	J/mol×K	579.98	Joback Calculated Property
Cp,gas	254.80	J/mol×K	622.09	Joback Calculated Property
Cp,gas	264.50	J/mol×K	664.21	Joback Calculated Property
Cp,gas	273.41	J/mol×K	706.32	Joback Calculated Property
Cp,gas	281.57	J/mol×K	748.44	Joback Calculated Property
Cp,gas	289.02	J/mol×K	790.55	Joback Calculated Property
Cp,gas	295.78	J/mol×K	832.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thiocyanic acid, phenylmethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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