Chemical Properties of Propiolic acid, 3-phenyl-, methyl ester

InChI

InChI=1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3

InChI Key

JFGWPXKGINUNDH-UHFFFAOYSA-N

Formula

C10H8O2

SMILES

COC(=O)C#Cc1ccccc1

Molecular Weight¹

160.17

Other Names

• 2-Propynoic acid, 3-phenyl-, methyl ester
• Methyl 3-phenyl-2-propynoate
• Methyl 3-phenylpropiolate
• Methyl 3-phenylpropynoate
• Methyl phenylacetylenecarboxylate
• Methyl phenylethynecarboxylate
• Methyl phenylpropiolate
• Methyl phenylpropynoate
• Propiolic acid, phenyl-, methyl ester
• 2-Phenyl-1-carbomethoxyacetylene
• Phenylpropynoic acid methyl ester

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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	0.3778		Relay (1.0) Calculated Property
ΔcH°liquid	-5009.90	kJ/mol	NIST
ΔfH°gas	-46.64	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	[-68.50; 99.60]	kJ/mol
ΔfH°liquid	-68.50 ± 5.00	kJ/mol	NIST
ΔfH°liquid	99.60	kJ/mol	NIST
ΔfusH°	23.19	kJ/mol	Joback Calculated Property
ΔvapH°	67.24	kJ/mol	Relay (1.0) Calculated Property
IE	8.91	eV	Relay (1.0) Calculated Property
log10WS	-2.22		Relay (1.0) Calculated Property
logPoct/wat	1.211		Crippen Calculated Property
McVol	126.840	ml/mol	McGowan Calculated Property
Pc	3534.66	kPa	Joback Calculated Property
Tboil	511.50	K	Relay (1.0) Calculated Property
Tc	712.22	K	Relay (1.0) Calculated Property
Tfus	290.00 ± 1.00	K	NIST
Vc	0.442	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[159.80; 363.70]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.86000e+00
Coefficient B			6.70320e-01
Coefficient C			-3.64660e-04
Coefficient D			5.51800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	159.80	J/mol×K	273.00	Calculated Property
Cp,gas	196.81	J/mol×K	353.78	Calculated Property
Cp,gas	229.82	J/mol×K	434.56	Calculated Property
Cp,gas	259.01	J/mol×K	515.33	Calculated Property
Cp,gas	284.55	J/mol×K	596.11	Calculated Property
Cp,gas	306.63	J/mol×K	676.89	Calculated Property
Cp,gas	325.40	J/mol×K	757.67	Calculated Property
Cp,gas	341.06	J/mol×K	838.44	Calculated Property
Cp,gas	353.77	J/mol×K	919.22	Calculated Property
Cp,gas	363.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propiolic acid, 3-phenyl-, methyl ester.

Sources

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

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