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_p : 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
Ip	[2519.00; 2610.00]
Ip	2565.00		NIST
Ip	2561.00		NIST
Ip	2585.00		NIST
Ip	2540.00		NIST
Ip	2543.00		NIST
Ip	2569.00		NIST
Ip	2581.00		NIST
Ip	2556.00		NIST
Ip	2569.00		NIST
Ip	2578.00		NIST
Ip	2581.00		NIST
Ip	2589.00		NIST
Ip	2590.00		NIST
Ip	2548.00		NIST
Ip	2574.00		NIST
Ip	Outlier 2519.00		NIST
Ip	2540.00		NIST
Ip	2578.00		NIST
Ip	2555.00		NIST
Ip	2569.00		NIST
Ip	2568.00		NIST
Ip	2573.00		NIST
Ip	Outlier 2521.00		NIST
Ip	2568.00		NIST
Ip	2554.00		NIST
Ip	2582.00		NIST
Ip	2561.00		NIST
Ip	2557.00		NIST
Ip	2570.00		NIST
Ip	2570.00		NIST
Ip	2530.00		NIST
Ip	2570.00		NIST
Ip	2569.00		NIST
Ip	2595.00		NIST
Ip	2550.00		NIST
Ip	2550.00		NIST
Ip	2528.00		NIST
Ip	2545.00		NIST
Ip	2553.00		NIST
Ip	2560.00		NIST
Ip	2551.00		NIST
Ip	2539.00		NIST
Ip	2550.00		NIST
Ip	2550.00		NIST
Ip	2578.00		NIST
Ip	2592.00		NIST
Ip	2601.00		NIST
Ip	2601.00		NIST
Ip	2585.00		NIST
Ip	2575.00		NIST
Ip	2597.00		NIST
Ip	2548.00		NIST
Ip	2548.00		NIST
Ip	2585.00		NIST
Ip	2571.00		NIST
Ip	2565.00		NIST
Ip	2571.00		NIST
Ip	2569.00		NIST
Ip	2546.00		NIST
Ip	2534.00		NIST
Ip	2534.00		NIST
Ip	2550.00		NIST
Ip	2568.00		NIST
Ip	2568.00		NIST
Ip	2568.00		NIST
Ip	Outlier 2610.00		NIST
Ip	2560.00		NIST
Ip	2574.00		NIST
Ip	Outlier 2519.00		NIST
Ip	2566.00		NIST
Ip	2564.00		NIST
Ip	2551.00		NIST
Ip	2577.00		NIST
Ip	2553.00		NIST
Ip	2553.00		NIST
Ip	2548.00		NIST
Ip	2551.00		NIST
Ip	2585.00		NIST
Ip	2538.00		NIST
Ip	2555.00		NIST
Ip	2528.00		NIST
Ip	2539.00		NIST
Ip	2601.00		NIST
Ip	2548.00		NIST
Ip	2571.00		NIST
Ip	2550.00		NIST
Ip	2565.00		NIST
Ip	2569.00		NIST
Ip	2581.00		NIST
Ip	Outlier 2519.00		NIST
Ip	2568.00		NIST
Ip	2554.00		NIST
Ip	2570.00		NIST
Ip	2560.00		NIST
Ip	2551.00		NIST
Tboil	538.70	K	NIST
Tc	763.82	K	Relay (1.0) Calculated Property
Tfus	[348.00; 350.32]	K
Tfus	350.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[131.56; 324.31]	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			-3.36890e+01
Coefficient B			7.35700e-01
Coefficient C			-5.15200e-04
Coefficient D			1.37500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.56	J/mol×K	273.00	Calculated Property
Cp,gas	168.19	J/mol×K	353.78	Calculated Property
Cp,gas	200.01	J/mol×K	434.56	Calculated Property
Cp,gas	227.44	J/mol×K	515.33	Calculated Property
Cp,gas	250.92	J/mol×K	596.11	Calculated Property
Cp,gas	270.89	J/mol×K	676.89	Calculated Property
Cp,gas	287.78	J/mol×K	757.67	Calculated Property
Cp,gas	302.02	J/mol×K	838.44	Calculated Property
Cp,gas	314.05	J/mol×K	919.22	Calculated Property
Cp,gas	324.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017989; 0.0002588]	Pa×s	[349.28; 548.22]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.16632e+01
Coefficient B			1.86608e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			349.28
Temperature range, max.			548.22
η	0.0017989	Pa×s	349.28	Calculated Property
η	0.0013089	Pa×s	371.38	Calculated Property
η	0.0009870	Pa×s	393.49	Calculated Property
η	0.0007669	Pa×s	415.59	Calculated Property
η	0.0006113	Pa×s	437.70	Calculated Property
η	0.0004980	Pa×s	459.80	Calculated Property
η	0.0004134	Pa×s	481.91	Calculated Property
η	0.0003489	Pa×s	504.01	Calculated Property
η	0.0002986	Pa×s	526.12	Calculated Property
η	0.0002588	Pa×s	548.22	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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