Chemical Properties of phenylacetic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C13H12O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h1,3-9H,10-11H2/b7-3+

InChI Key

GHMVFRGXYGUKSY-XVNBXDOJSA-N

Formula

C13H12O2

SMILES

C#C/C=C/COC(=O)Cc1ccccc1

Molecular Weight¹

200.24

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.01	kJ/mol	Joback Calculated Property
ΔvapH°	78.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-3.30		Relay (1.0) Calculated Property
logPoct/wat	1.962		Crippen Calculated Property
McVol	164.810	ml/mol	McGowan Calculated Property
Pc	2684.64	kPa	Joback Calculated Property
Inp	[1586.40; 1586.40]
Inp	1586.40		NIST
Inp	1586.40		NIST
Tboil	546.43	K	Relay (1.0) Calculated Property
Tfus	315.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[378.04; 450.30]	J/mol×K	[576.22; 800.07]
Cp,gas	378.04	J/mol×K	576.22	Joback Calculated Property
Cp,gas	392.49	J/mol×K	613.53	Joback Calculated Property
Cp,gas	405.90	J/mol×K	650.84	Joback Calculated Property
Cp,gas	418.34	J/mol×K	688.15	Joback Calculated Property
Cp,gas	429.85	J/mol×K	725.46	Joback Calculated Property
Cp,gas	440.48	J/mol×K	762.76	Joback Calculated Property
Cp,gas	450.30	J/mol×K	800.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to phenylacetic acid, pent-2-en-4-ynyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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