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

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

• 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	315.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[139.82; 316.60]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.68900e+00
Coefficient B			6.14090e-01
Coefficient C			-3.71400e-04
Coefficient D			7.56000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	139.82	J/mol×K	273.00	Calculated Property
Cp,gas	172.43	J/mol×K	353.78	Calculated Property
Cp,gas	201.24	J/mol×K	434.56	Calculated Property
Cp,gas	226.49	J/mol×K	515.33	Calculated Property
Cp,gas	248.41	J/mol×K	596.11	Calculated Property
Cp,gas	267.26	J/mol×K	676.89	Calculated Property
Cp,gas	283.26	J/mol×K	757.67	Calculated Property
Cp,gas	296.66	J/mol×K	838.44	Calculated Property
Cp,gas	307.69	J/mol×K	919.22	Calculated Property
Cp,gas	316.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Thiocyanic acid, phenylmethyl ester.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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