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
• Phenylacetic acid
• Phenylethanoic acid
• benzeneethanoic acid
• «alpha»-Toluic acid
• «omega»-Phenylacetic acid
• «alpha»-Toluic acid
• «omega»-Phenylacetic acid

• 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
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°	-136.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-236.73	kJ/mol	Joback Calculated Property
ΔfusH°	16.20	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. Sol...
logPoct/wat	1.314		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
Pc	3950.00	kPa	Critica...
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	1246.20		NIST
Inp	1265.00		NIST
Inp	Outlier 216.16		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	1254.00		NIST
Inp	1263.00		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	2565.00		NIST
I	2569.00		NIST
I	2581.00		NIST
I	Outlier 2519.00		NIST
I	2568.00		NIST
I	2560.00		NIST
I	2551.00		NIST
I	2554.00		NIST
I	2570.00		NIST
I	2550.00		NIST
I	2528.00		NIST
I	2539.00		NIST
I	2601.00		NIST
I	2548.00		NIST
I	2571.00		NIST
Tboil	538.70	K	NIST
Tc	761.48	K	Joback Calculated Property
Tfus	[348.00; 350.32]	K
Tfus	350.32	K	Aq. Sol...
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	0.401	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[236.77; 285.72]	J/mol×K	[555.17; 761.48]
Cp,gas	236.77	J/mol×K	555.17	Joback Calculated Property
Cp,gas	246.37	J/mol×K	589.55	Joback Calculated Property
Cp,gas	255.36	J/mol×K	623.94	Joback Calculated Property
Cp,gas	263.77	J/mol×K	658.32	Joback Calculated Property
Cp,gas	271.61	J/mol×K	692.71	Joback Calculated Property
Cp,gas	278.92	J/mol×K	727.09	Joback Calculated Property
Cp,gas	285.72	J/mol×K	761.48	Joback Calculated Property
η	[0.0001265; 0.0079644]	Pa×s	[317.09; 555.17]
η	0.0079644	Pa×s	317.09	Joback Calculated Property
η	0.0027201	Pa×s	356.77	Joback Calculated Property
η	0.0011519	Pa×s	396.45	Joback Calculated Property
η	0.0005703	Pa×s	436.13	Joback Calculated Property
η	0.0003175	Pa×s	475.81	Joback Calculated Property
η	0.0001935	Pa×s	515.49	Joback Calculated Property
η	0.0001265	Pa×s	555.17	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	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

• 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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