Chemical Properties of 3-Methylbut-2-enoic acid, 2,3,4,6-tetrachlorophenyl ester

InChI

InChI=1S/C11H8Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h3-4H,1-2H3

InChI Key

KBXBZXPNUPCMKF-UHFFFAOYSA-N

Formula

C11H8Cl4O2

SMILES

CC(C)=CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl

Molecular Weight¹

313.99

• 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_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
ω	0.6342		Relay (1.0) Calculated Property
ΔfG°	-94.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-336.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.20	kJ/mol	Joback Calculated Property
ΔvapH°	87.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-6.18		Relay (1.0) Calculated Property
logPoct/wat	5.172		Crippen Calculated Property
McVol	194.190	ml/mol	McGowan Calculated Property
Pc	2384.19	kPa	Joback Calculated Property
Inp	[2030.00; 2030.00]
Inp	2030.00		NIST
Inp	2030.00		NIST
Tboil	574.45	K	Relay (1.0) Calculated Property
Tc	857.77	K	Relay (1.0) Calculated Property
Tfus	377.21	K	Relay (1.0) Calculated Property
Vc	0.691	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[414.16; 461.14]	J/mol×K	[727.73; 966.83]
Cp,gas	414.16	J/mol×K	727.73	Joback Calculated Property
Cp,gas	423.67	J/mol×K	767.58	Joback Calculated Property
Cp,gas	432.46	J/mol×K	807.43	Joback Calculated Property
Cp,gas	440.59	J/mol×K	847.28	Joback Calculated Property
Cp,gas	448.05	J/mol×K	887.13	Joback Calculated Property
Cp,gas	454.90	J/mol×K	926.98	Joback Calculated Property
Cp,gas	461.14	J/mol×K	966.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylbut-2-enoic acid, 2,3,4,6-tetrachlorophenyl ester.

Sources

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

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