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_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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-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
ΔfH°gas	260.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.15	kJ/mol	Joback Calculated Property
ΔvapH°	68.32	kJ/mol	Relay (1.0) Calculated Property
IE	9.06 ± 0.05	eV	NIST
logPoct/wat	2.401		Crippen Calculated Property
McVol	117.550	ml/mol	McGowan Calculated Property
Inp	[1313.00; 1339.00]
Inp	1313.00		NIST
Inp	1339.00		NIST
Inp	1339.00		NIST
Tboil	505.70	K	NIST
Tfus	270.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[244.34; 295.83]	J/mol×K	[580.18; 832.95]
Cp,gas	244.34	J/mol×K	580.18	Joback Calculated Property
Cp,gas	254.85	J/mol×K	622.31	Joback Calculated Property
Cp,gas	264.55	J/mol×K	664.44	Joback Calculated Property
Cp,gas	273.46	J/mol×K	706.57	Joback Calculated Property
Cp,gas	281.62	J/mol×K	748.69	Joback Calculated Property
Cp,gas	289.06	J/mol×K	790.82	Joback Calculated Property
Cp,gas	295.83	J/mol×K	832.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thiocyanic acid, phenylmethyl ester.

Sources

• Cheméo Relay (1.0)
• 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

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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