Chemical Properties of S-benzylthioacetate

InChI

InChI=1S/C9H10OS/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChI Key

XQLIUJWBXPIGCB-UHFFFAOYSA-N

Formula

C9H10OS

SMILES

CC(=O)SCc1ccccc1

Molecular Weight¹

166.25

• ω : Acentric Factor.
• 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_p : 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
ω	0.3741		Relay (1.0) Calculated Property
ΔfG°	41.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-72.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.84	kJ/mol	Joback Calculated Property
ΔvapH°	62.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-1.88		Relay (1.0) Calculated Property
logPoct/wat	2.466		Crippen Calculated Property
McVol	131.830	ml/mol	McGowan Calculated Property
Pc	3581.35	kPa	Joback Calculated Property
Ip	[1986.00; 1986.00]
Ip	1986.00		NIST
Ip	1986.00		NIST
Tboil	501.87	K	Relay (1.0) Calculated Property
Tc	732.29	K	Relay (1.0) Calculated Property
Tfus	262.07	K	Relay (1.0) Calculated Property
Vc	0.453	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[160.58; 380.73]	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			-1.22390e+01
Coefficient B			7.46310e-01
Coefficient C			-4.38100e-04
Coefficient D			8.47600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.58	J/mol×K	273.00	Calculated Property
Cp,gas	200.71	J/mol×K	353.78	Calculated Property
Cp,gas	236.30	J/mol×K	434.56	Calculated Property
Cp,gas	267.61	J/mol×K	515.33	Calculated Property
Cp,gas	294.92	J/mol×K	596.11	Calculated Property
Cp,gas	318.49	J/mol×K	676.89	Calculated Property
Cp,gas	338.59	J/mol×K	757.67	Calculated Property
Cp,gas	355.48	J/mol×K	838.44	Calculated Property
Cp,gas	369.44	J/mol×K	919.22	Calculated Property
Cp,gas	380.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to S-benzylthioacetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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