Chemical Properties of Benzoic acid, 3-(acetylthio)- (CAS 90887-44-8)

InChI

InChI=1S/C9H8O3S/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)

InChI Key

CKBDDIOFRDYYFZ-UHFFFAOYSA-N

Formula

C9H8O3S

SMILES

CC(=O)Sc1cccc(C(=O)O)c1

Molecular Weight¹

196.22

CAS

90887-44-8

• 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).
• 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°	-233.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-339.55	kJ/mol	Joback Calculated Property
ΔfusH°	24.13	kJ/mol	Joback Calculated Property
ΔvapH°	75.55	kJ/mol	Joback Calculated Property
log10WS	-2.47		Crippen Calculated Property
logPoct/wat	2.023		Crippen Calculated Property
McVol	139.270	ml/mol	McGowan Calculated Property
Pc	4266.28	kPa	Joback Calculated Property
Inp	[1738.00; 1738.00]
Inp	1738.00		NIST
Inp	1738.00		NIST
Tboil	705.68	K	Joback Calculated Property
Tc	932.48	K	Joback Calculated Property
Tfus	425.21	K	Joback Calculated Property
Vc	0.516	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[334.31; 377.08]	J/mol×K	[705.68; 932.48]
Cp,gas	334.31	J/mol×K	705.68	Joback Calculated Property
Cp,gas	343.14	J/mol×K	743.48	Joback Calculated Property
Cp,gas	351.26	J/mol×K	781.28	Joback Calculated Property
Cp,gas	358.70	J/mol×K	819.08	Joback Calculated Property
Cp,gas	365.47	J/mol×K	856.88	Joback Calculated Property
Cp,gas	371.58	J/mol×K	894.68	Joback Calculated Property
Cp,gas	377.08	J/mol×K	932.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-(acetylthio)-.

Sources

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

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