Chemical Properties of 2-Ethylbenzoic acid (CAS 612-19-1)

InChI

InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChI Key

CGMMPMYKMDITEA-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

CCc1ccccc1C(=O)O

Molecular Weight¹

150.17

CAS

612-19-1

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• 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).
• P_vap : Vapor 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	0.6858		Relay (1.0) Calculated Property
ΔcH°solid	-4529.40 ± 3.70	kJ/mol	NIST
ΔfG°	-216.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-340.70 ± 1.50	kJ/mol	NIST
ΔfH°solid	-441.40 ± 1.50	kJ/mol	NIST
ΔfusH°	22.86	kJ/mol	Joback Calculated Property
ΔsubH°	[100.70; 101.10]	kJ/mol
ΔsubH°	101.10 ± 0.40	kJ/mol	NIST
ΔsubH°	100.70 ± 0.40	kJ/mol	NIST
ΔsubH°	100.70	kJ/mol	NIST
ΔsubH°	100.70 ± 2.50	kJ/mol	NIST
ΔsubH°	101.10 ± 0.40	kJ/mol	NIST
ΔvapH°	80.66	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-2.44		Relay (1.0) Calculated Property
logPoct/wat	1.947		Crippen Calculated Property
McVol	121.350	ml/mol	McGowan Calculated Property
Pc	3555.77	kPa	Joback Calculated Property
Tboil	532.20	K	NIST
Tc	765.95	K	Relay (1.0) Calculated Property
Tfus	338.00 ± 3.00	K	NIST
Vc	0.434	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[155.32; 372.86]	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			-2.02990e+01
Coefficient B			7.71220e-01
Coefficient C			-5.02560e-04
Coefficient D			1.24500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	155.32	J/mol×K	273.00	Calculated Property
Cp,gas	195.15	J/mol×K	353.78	Calculated Property
Cp,gas	230.15	J/mol×K	434.56	Calculated Property
Cp,gas	260.71	J/mol×K	515.33	Calculated Property
Cp,gas	287.22	J/mol×K	596.11	Calculated Property
Cp,gas	310.08	J/mol×K	676.89	Calculated Property
Cp,gas	329.68	J/mol×K	757.67	Calculated Property
Cp,gas	346.41	J/mol×K	838.44	Calculated Property
Cp,gas	360.68	J/mol×K	919.22	Calculated Property
Cp,gas	372.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024241; 0.0002500]	Pa×s	[338.00; 565.46]	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			-1.16702e+01
Coefficient B			1.90898e+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.			338.00
Temperature range, max.			565.46
η	0.0024241	Pa×s	338.00	Calculated Property
η	0.0016364	Pa×s	363.27	Calculated Property
η	0.0011626	Pa×s	388.55	Calculated Property
η	0.0008612	Pa×s	413.82	Calculated Property
η	0.0006604	Pa×s	439.09	Calculated Property
η	0.0005213	Pa×s	464.37	Calculated Property
η	0.0004216	Pa×s	489.64	Calculated Property
η	0.0003482	Pa×s	514.92	Calculated Property
η	0.0002927	Pa×s	540.19	Calculated Property
η	0.0002500	Pa×s	565.46	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[412.72; 560.03]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63489e+01
Coefficient B			-5.19795e+03
Coefficient C			-8.90880e+01
Temperature range, min.			412.72
Temperature range, max.			560.03
Pvap	1.33	kPa	412.72	Calculated Property
Pvap	2.89	kPa	429.09	Calculated Property
Pvap	5.83	kPa	445.46	Calculated Property
Pvap	11.06	kPa	461.82	Calculated Property
Pvap	19.89	kPa	478.19	Calculated Property
Pvap	34.10	kPa	494.56	Calculated Property
Pvap	56.08	kPa	510.93	Calculated Property
Pvap	88.85	kPa	527.29	Calculated Property
Pvap	136.20	kPa	543.66	Calculated Property
Pvap	202.66	kPa	560.03	Calculated Property

Similar Compounds

Find more compounds similar to 2-Ethylbenzoic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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