Chemical Properties of Benzeneacetic acid, 4-chloro-, but-3-yn-2-yl ester

InChI

InChI=1S/C12H11ClO2/c1-3-9(2)15-12(14)8-10-4-6-11(13)7-5-10/h1,4-7,9H,8H2,2H3

InChI Key

NAZJGJYUQCSYDH-UHFFFAOYSA-N

Formula

C12H11ClO2

SMILES

C#CC(C)OC(=O)Cc1ccc(Cl)cc1

Molecular Weight¹

222.67

• 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°	127.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-39.87	kJ/mol	Joback Calculated Property
ΔfusH°	26.92	kJ/mol	Joback Calculated Property
ΔvapH°	58.25	kJ/mol	Joback Calculated Property
log10WS	-3.40		Crippen Calculated Property
logPoct/wat	2.447		Crippen Calculated Property
McVol	167.260	ml/mol	McGowan Calculated Property
Pc	2802.44	kPa	Joback Calculated Property
Inp	[1564.00; 1564.00]
Inp	1564.00		NIST
Inp	1564.00		NIST
Tboil	609.02	K	Joback Calculated Property
Tc	839.12	K	Joback Calculated Property
Tfus	397.99	K	Joback Calculated Property
Vc	0.628	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[379.92; 445.42]	J/mol×K	[609.02; 839.12]
Cp,gas	379.92	J/mol×K	609.02	Joback Calculated Property
Cp,gas	392.92	J/mol×K	647.37	Joback Calculated Property
Cp,gas	405.04	J/mol×K	685.72	Joback Calculated Property
Cp,gas	416.32	J/mol×K	724.07	Joback Calculated Property
Cp,gas	426.79	J/mol×K	762.42	Joback Calculated Property
Cp,gas	436.48	J/mol×K	800.77	Joback Calculated Property
Cp,gas	445.42	J/mol×K	839.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, 4-chloro-, but-3-yn-2-yl ester.

Sources

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

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