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

InChI

InChI=1S/C12H11NO2/c1-9(2)7-12(14)15-11-5-3-10(8-13)4-6-11/h3-7H,1-2H3

InChI Key

KQIOMMKFZCDOIT-UHFFFAOYSA-N

Formula

C12H11NO2

SMILES

CC(C)=CC(=O)Oc1ccc(C#N)cc1

Molecular Weight¹

201.22

• 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°	123.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-38.44	kJ/mol	Joback Calculated Property
ΔfusH°	23.67	kJ/mol	Joback Calculated Property
ΔvapH°	64.92	kJ/mol	Joback Calculated Property
log10WS	-3.25		Crippen Calculated Property
logPoct/wat	2.430		Crippen Calculated Property
McVol	160.700	ml/mol	McGowan Calculated Property
Pc	2561.10	kPa	Joback Calculated Property
Inp	[1653.00; 1653.00]
Inp	1653.00		NIST
Inp	1653.00		NIST
Tboil	688.03	K	Joback Calculated Property
Tc	920.86	K	Joback Calculated Property
Tfus	382.05	K	Joback Calculated Property
Vc	0.630	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[396.98; 455.68]	J/mol×K	[688.03; 920.86]
Cp,gas	396.98	J/mol×K	688.03	Joback Calculated Property
Cp,gas	408.71	J/mol×K	726.83	Joback Calculated Property
Cp,gas	419.61	J/mol×K	765.64	Joback Calculated Property
Cp,gas	429.72	J/mol×K	804.44	Joback Calculated Property
Cp,gas	439.07	J/mol×K	843.25	Joback Calculated Property
Cp,gas	447.71	J/mol×K	882.05	Joback Calculated Property
Cp,gas	455.68	J/mol×K	920.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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