Chemical Properties of Phenylthioacetic acid, 3,4-dichlorophenyl ester

InChI

InChI=1S/C14H10Cl2O2S/c15-12-7-6-10(8-13(12)16)18-14(17)9-19-11-4-2-1-3-5-11/h1-8H,9H2

InChI Key

BDFGZZWWXMDBOI-UHFFFAOYSA-N

Formula

C14H10Cl2O2S

SMILES

O=C(CSc1ccccc1)Oc1ccc(Cl)c(Cl)c1

Molecular Weight¹

313.20

• 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°	47.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-116.58	kJ/mol	Joback Calculated Property
ΔfusH°	34.63	kJ/mol	Joback Calculated Property
ΔvapH°	77.38	kJ/mol	Joback Calculated Property
log10WS	-5.13		Crippen Calculated Property
logPoct/wat	4.691		Crippen Calculated Property
McVol	208.870	ml/mol	McGowan Calculated Property
Pc	2654.29	kPa	Joback Calculated Property
Inp	[2235.00; 2235.00]
Inp	2235.00		NIST
Inp	2235.00		NIST
Tboil	802.97	K	Joback Calculated Property
Tc	1066.72	K	Joback Calculated Property
Tfus	491.82	K	Joback Calculated Property
Vc	0.779	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[507.92; 557.82]	J/mol×K	[802.97; 1066.72]
Cp,gas	507.92	J/mol×K	802.97	Joback Calculated Property
Cp,gas	519.24	J/mol×K	846.93	Joback Calculated Property
Cp,gas	529.31	J/mol×K	890.89	Joback Calculated Property
Cp,gas	538.15	J/mol×K	934.85	Joback Calculated Property
Cp,gas	545.83	J/mol×K	978.80	Joback Calculated Property
Cp,gas	552.37	J/mol×K	1022.76	Joback Calculated Property
Cp,gas	557.82	J/mol×K	1066.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenylthioacetic acid, 3,4-dichlorophenyl ester.

Sources

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

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