Chemical Properties of 3-Ethylbenzoic acid (CAS 619-20-5)

InChI

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

InChI Key

HXUSUAKIRZZMGP-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

CCc1cccc(C(=O)O)c1

Molecular Weight¹

150.17

CAS

619-20-5

• 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	0.6873		Relay (1.0) Calculated Property
ΔcH°solid	-4524.90 ± 3.10	kJ/mol	NIST
ΔfG°	-216.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-346.80 ± 1.50	kJ/mol	NIST
ΔfH°solid	-445.90 ± 1.40	kJ/mol	NIST
ΔfusH°	22.86	kJ/mol	Joback Calculated Property
ΔsubH°	[99.10; 99.70]	kJ/mol
ΔsubH°	99.70 ± 0.40	kJ/mol	NIST
ΔsubH°	99.10 ± 0.40	kJ/mol	NIST
ΔsubH°	99.10	kJ/mol	NIST
ΔsubH°	99.10 ± 2.50	kJ/mol	NIST
ΔsubH°	99.70 ± 0.40	kJ/mol	NIST
ΔvapH°	86.12	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-2.61		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	539.02	K	Relay (1.0) Calculated Property
Tc	767.52	K	Relay (1.0) Calculated Property
Tfus	318.00 ± 4.00	K	NIST
Vc	0.438	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	[0.0034579; 0.0002500]	Pa×s	[318.00; 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.			318.00
Temperature range, max.			565.46
η	0.0034579	Pa×s	318.00	Calculated Property
η	0.0021445	Pa×s	345.50	Calculated Property
η	0.0014270	Pa×s	372.99	Calculated Property
η	0.0010042	Pa×s	400.49	Calculated Property
η	0.0007393	Pa×s	427.98	Calculated Property
η	0.0005648	Pa×s	455.48	Calculated Property
η	0.0004449	Pa×s	482.98	Calculated Property
η	0.0003596	Pa×s	510.47	Calculated Property
η	0.0002970	Pa×s	537.97	Calculated Property
η	0.0002500	Pa×s	565.46	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[407.00; 578.51]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46819e+01
Coefficient B			-4.60475e+03
Coefficient C			-8.71000e+01
Temperature range, min.			407.00
Temperature range, max.			578.51
Pvap	1.33	kPa	407.00	Calculated Property
Pvap	2.99	kPa	426.06	Calculated Property
Pvap	6.17	kPa	445.11	Calculated Property
Pvap	11.82	kPa	464.17	Calculated Property
Pvap	21.27	kPa	483.23	Calculated Property
Pvap	36.27	kPa	502.28	Calculated Property
Pvap	59.01	kPa	521.34	Calculated Property
Pvap	92.16	kPa	540.40	Calculated Property
Pvap	138.85	kPa	559.45	Calculated Property
Pvap	202.64	kPa	578.51	Calculated Property

Similar Compounds

Find more compounds similar to 3-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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