Chemical Properties of Phenylthioacetic acid, 3-methylphenyl ester

InChI

InChI=1S/C15H14O2S/c1-12-6-5-7-13(10-12)17-15(16)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3

InChI Key

FOTMXUDCRYSQAE-UHFFFAOYSA-N

Formula

C15H14O2S

SMILES

Cc1cccc(OC(=O)CSc2ccccc2)c1

Molecular Weight¹

258.33

• 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°	89.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-94.27	kJ/mol	Joback Calculated Property
ΔfusH°	29.22	kJ/mol	Joback Calculated Property
ΔvapH°	70.17	kJ/mol	Joback Calculated Property
log10WS	-4.24		Crippen Calculated Property
logPoct/wat	3.693		Crippen Calculated Property
McVol	198.480	ml/mol	McGowan Calculated Property
Pc	2635.25	kPa	Joback Calculated Property
Inp	[2060.00; 2060.00]
Inp	2060.00		NIST
Inp	2060.00		NIST
Tboil	746.01	K	Joback Calculated Property
Tc	1000.02	K	Joback Calculated Property
Tfus	430.73	K	Joback Calculated Property
Vc	0.738	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[518.37; 587.21]	J/mol×K	[746.01; 1000.02]
Cp,gas	518.37	J/mol×K	746.01	Joback Calculated Property
Cp,gas	533.06	J/mol×K	788.34	Joback Calculated Property
Cp,gas	546.41	J/mol×K	830.68	Joback Calculated Property
Cp,gas	558.45	J/mol×K	873.01	Joback Calculated Property
Cp,gas	569.23	J/mol×K	915.35	Joback Calculated Property
Cp,gas	578.80	J/mol×K	957.68	Joback Calculated Property
Cp,gas	587.21	J/mol×K	1000.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenylthioacetic acid, 3-methylphenyl ester.

Sources

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

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