Chemical Properties of P-PROPYLBENZOIC ACID (CAS 2438-05-3)

InChI

InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)

InChI Key

ATZHGRNFEFVDDJ-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CCCc1ccc(C(=O)O)cc1

Molecular Weight¹

164.20

CAS

2438-05-3

Other Names

• 4-N-propylbenzoic acid
• 4-propylbenzoic acid
• benzoic acid, 4-propyl-
• p-n-Propyl benzoic acid

• ω : Acentric Factor.
• 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_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	0.7385		Relay (1.0) Calculated Property
ΔfG°	-207.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-367.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.67	kJ/mol	Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids
ΔsubH°	109.10 ± 0.80	kJ/mol	NIST
ΔvapH°	90.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-3.20		Relay (1.0) Calculated Property
logPoct/wat	2.337		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3181.14	kPa	Joback Calculated Property
Tboil	556.42	K	Relay (1.0) Calculated Property
Tc	774.68	K	Relay (1.0) Calculated Property
Tfus	[415.65; 422.00]	K
Tfus	415.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	422.00 ± 0.20	K	NIST
Vc	0.494	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.54; 424.45]	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			-2.12080e+01
Coefficient B			8.66220e-01
Coefficient C			-5.56960e-04
Coefficient D			1.36400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.54	J/mol×K	273.00	Calculated Property
Cp,gas	221.57	J/mol×K	353.78	Calculated Property
Cp,gas	261.23	J/mol×K	434.56	Calculated Property
Cp,gas	295.94	J/mol×K	515.33	Calculated Property
Cp,gas	326.13	J/mol×K	596.11	Calculated Property
Cp,gas	352.24	J/mol×K	676.89	Calculated Property
Cp,gas	374.70	J/mol×K	757.67	Calculated Property
Cp,gas	393.93	J/mol×K	838.44	Calculated Property
Cp,gas	410.37	J/mol×K	919.22	Calculated Property
Cp,gas	424.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009145; 0.0002441]	Pa×s	[418.82; 578.58]	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			-1.17799e+01
Coefficient B			2.00314e+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.			418.82
Temperature range, max.			578.58
η	0.0009145	Pa×s	418.82	Calculated Property
η	0.0007529	Pa×s	436.58	Calculated Property
η	0.0006293	Pa×s	454.33	Calculated Property
η	0.0005332	Pa×s	472.08	Calculated Property
η	0.0004572	Pa×s	489.83	Calculated Property
η	0.0003963	Pa×s	507.58	Calculated Property
η	0.0003468	Pa×s	525.33	Calculated Property
η	0.0003062	Pa×s	543.08	Calculated Property
η	0.0002724	Pa×s	560.83	Calculated Property
η	0.0002441	Pa×s	578.58	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[410.02; 600.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37953e+01
Coefficient B			-4.34318e+03
Coefficient C			-8.84900e+01
Temperature range, min.			410.02
Temperature range, max.			600.43
Pvap	1.33	kPa	410.02	Calculated Property
Pvap	3.07	kPa	431.18	Calculated Property
Pvap	6.41	kPa	452.33	Calculated Property
Pvap	12.36	kPa	473.49	Calculated Property
Pvap	22.24	kPa	494.65	Calculated Property
Pvap	37.76	kPa	515.80	Calculated Property
Pvap	61.00	kPa	536.96	Calculated Property
Pvap	94.36	kPa	558.12	Calculated Property
Pvap	140.58	kPa	579.27	Calculated Property
Pvap	202.66	kPa	600.43	Calculated Property

Similar Compounds

Find more compounds similar to P-PROPYLBENZOIC 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
• Crippen Method
• Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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