Chemical Properties of Benzeneacetic acid (CAS 103-82-2)

InChI

InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChI Key

WLJVXDMOQOGPHL-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

O=C(O)Cc1ccccc1

Molecular Weight¹

136.15

CAS

103-82-2

Other Names

• 2-Phenylacetic acid
• Acetic acid, phenyl-
• Benzenacetic acid
• Kyselina fenyloctova
• NSC 125718
• benzeneethanoic acid
• phenylacetic acid
• phenylethanoic acid
• «alpha»-Toluic acid
• «omega»-Phenylacetic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• I : 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	0.6462		Relay (1.0) Calculated Property
ΔcH°solid	[-3910.00; -3896.70]	kJ/mol
ΔcH°solid	-3896.70 ± 0.80	kJ/mol	NIST
ΔcH°solid	-3897.00	kJ/mol	NIST
ΔcH°solid	-3905.00	kJ/mol	NIST
ΔcH°solid	-3910.00	kJ/mol	NIST
ΔfG°	-215.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-308.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.66	kJ/mol	Joback Calculated Property
ΔsubH°	[93.50; 99.00]	kJ/mol
ΔsubH°	93.50 ± 0.30	kJ/mol	NIST
ΔsubH°	99.00 ± 0.60	kJ/mol	NIST
ΔvapH°	79.10 ± 0.30	kJ/mol	NIST
IE	[8.26; 9.10]	eV
IE	8.26	eV	NIST
IE	8.26	eV	NIST
IE	8.26	eV	NIST
IE	8.72	eV	NIST
IE	9.10	eV	NIST
log10WS	-0.89		Aq. Solubility Prediction
logPoct/wat	1.314		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
Pc	3950.00	kPa	Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids
Inp	[216.16; 1279.00]
Inp	1269.00		NIST
Inp	1254.00		NIST
Inp	1276.00		NIST
Inp	1262.00		NIST
Inp	1251.00		NIST
Inp	1248.00		NIST
Inp	1263.00		NIST
Inp	1255.00		NIST
Inp	1265.00		NIST
Inp	1246.00		NIST
Inp	1248.00		NIST
Inp	1265.00		NIST
Inp	1274.00		NIST
Inp	1263.00		NIST
Inp	1265.00		NIST
Inp	1240.00		NIST
Inp	1246.20		NIST
Inp	1265.90		NIST
Inp	1262.00		NIST
Inp	1256.00		NIST
Inp	1267.00		NIST
Inp	1265.00		NIST
Inp	1263.00		NIST
Inp	1262.00		NIST
Inp	1269.00		NIST
Inp	1269.00		NIST
Inp	1269.00		NIST
Inp	1270.00		NIST
Inp	1262.00		NIST
Inp	1252.00		NIST
Inp	1279.00		NIST
Inp	1251.00		NIST
Inp	1257.00		NIST
Inp	1257.00		NIST
Inp	1257.00		NIST
Inp	1252.00		NIST
Inp	1262.00		NIST
Inp	1236.00		NIST
Inp	1236.00		NIST
Inp	1236.00		NIST
Inp	1264.00		NIST
Inp	1268.00		NIST
Inp	1262.00		NIST
Inp	1262.00		NIST
Inp	1262.00		NIST
Inp	1276.00		NIST
Inp	1262.00		NIST
Inp	1249.00		NIST
Inp	1249.00		NIST
Inp	1249.00		NIST
Inp	1249.00		NIST
Inp	1233.00		NIST
Inp	1230.00		NIST
Inp	1212.00		NIST
Inp	1262.00		NIST
Inp	Outlier 216.16		NIST
Inp	1254.00		NIST
Inp	1263.00		NIST
Inp	1265.00		NIST
Inp	1269.00		NIST
Inp	1252.00		NIST
Inp	1257.00		NIST
Inp	1236.00		NIST
Inp	1268.00		NIST
Inp	1262.00		NIST
Inp	1233.00		NIST
Inp	1246.20		NIST
Inp	Outlier 216.16		NIST
I	[2519.00; 2610.00]
I	2565.00		NIST
I	2561.00		NIST
I	2585.00		NIST
I	2540.00		NIST
I	2543.00		NIST
I	2569.00		NIST
I	2581.00		NIST
I	2556.00		NIST
I	2569.00		NIST
I	2578.00		NIST
I	2581.00		NIST
I	2589.00		NIST
I	2590.00		NIST
I	2548.00		NIST
I	2574.00		NIST
I	Outlier 2519.00		NIST
I	2540.00		NIST
I	2578.00		NIST
I	2555.00		NIST
I	2569.00		NIST
I	2568.00		NIST
I	2573.00		NIST
I	Outlier 2521.00		NIST
I	2568.00		NIST
I	2554.00		NIST
I	2582.00		NIST
I	2561.00		NIST
I	2557.00		NIST
I	2570.00		NIST
I	2570.00		NIST
I	2530.00		NIST
I	2570.00		NIST
I	2569.00		NIST
I	2595.00		NIST
I	2550.00		NIST
I	2550.00		NIST
I	2528.00		NIST
I	2545.00		NIST
I	2553.00		NIST
I	2560.00		NIST
I	2551.00		NIST
I	2539.00		NIST
I	2550.00		NIST
I	2550.00		NIST
I	2578.00		NIST
I	2592.00		NIST
I	2601.00		NIST
I	2601.00		NIST
I	2585.00		NIST
I	2575.00		NIST
I	2597.00		NIST
I	2548.00		NIST
I	2548.00		NIST
I	2585.00		NIST
I	2571.00		NIST
I	2565.00		NIST
I	2571.00		NIST
I	2569.00		NIST
I	2546.00		NIST
I	2534.00		NIST
I	2534.00		NIST
I	2550.00		NIST
I	2568.00		NIST
I	2568.00		NIST
I	2568.00		NIST
I	Outlier 2610.00		NIST
I	2560.00		NIST
I	2574.00		NIST
I	Outlier 2519.00		NIST
I	2566.00		NIST
I	2564.00		NIST
I	2551.00		NIST
I	2577.00		NIST
I	2553.00		NIST
I	2553.00		NIST
I	2548.00		NIST
I	2551.00		NIST
I	2585.00		NIST
I	2538.00		NIST
I	2555.00		NIST
I	2528.00		NIST
I	2539.00		NIST
I	2601.00		NIST
I	2548.00		NIST
I	2571.00		NIST
I	2550.00		NIST
I	2565.00		NIST
I	2569.00		NIST
I	2581.00		NIST
I	Outlier 2519.00		NIST
I	2568.00		NIST
I	2554.00		NIST
I	2570.00		NIST
I	2560.00		NIST
I	2551.00		NIST
Tboil	538.70	K	NIST
Tc	763.82	K	Relay (1.0) Calculated Property
Tfus	[348.00; 350.32]	K
Tfus	350.32	K	Aq. Solubility Prediction
Tfus	348.00 ± 2.00	K	NIST
Tfus	349.15 ± 1.00	K	NIST
Tfus	350.00 ± 2.00	K	NIST
Tfus	348.05 ± 0.60	K	NIST
Vc	0.381	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[239.39; 292.54]	J/mol×K	[554.83; 783.18]
Cp,gas	239.39	J/mol×K	554.83	Joback Calculated Property
Cp,gas	250.05	J/mol×K	592.89	Joback Calculated Property
Cp,gas	259.94	J/mol×K	630.95	Joback Calculated Property
Cp,gas	269.08	J/mol×K	669.00	Joback Calculated Property
Cp,gas	277.53	J/mol×K	707.06	Joback Calculated Property
Cp,gas	285.34	J/mol×K	745.12	Joback Calculated Property
Cp,gas	292.54	J/mol×K	783.18	Joback Calculated Property
η	[0.0002485; 0.0013910]	Pa×s	[366.94; 554.83]
η	0.0013910	Pa×s	366.94	Joback Calculated Property
η	0.0009325	Pa×s	398.26	Joback Calculated Property
η	0.0006627	Pa×s	429.57	Joback Calculated Property
η	0.0004933	Pa×s	460.88	Joback Calculated Property
η	0.0003813	Pa×s	492.20	Joback Calculated Property
η	0.0003039	Pa×s	523.51	Joback Calculated Property
η	0.0002485	Pa×s	554.83	Joback Calculated Property
ΔfusH	[14.49; 16.50]	kJ/mol	[349.20; 350.80]
ΔfusH	15.20	kJ/mol	349.20	NIST
ΔfusH	14.49	kJ/mol	349.90	NIST
ΔfusH	14.49	kJ/mol	349.90	NIST
ΔfusH	14.49	kJ/mol	349.90	NIST
ΔfusH	16.50	kJ/mol	350.80	NIST
ΔsubH	98.60 ± 0.40	kJ/mol	313.00	NIST
ΔvapH	65.00	kJ/mol	454.50	NIST

Similar Compounds

Find more compounds similar to Benzeneacetic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermochemistry of phenylacetic and monochlorophenylacetic acids
• Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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