Chemical Properties of BENZOIC ACID, 4-HEPTYL- (CAS 38350-87-7)

InChI

InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)

InChI Key

VSUKEWPHURLYTK-UHFFFAOYSA-N

Formula

C14H20O2

SMILES

CCCCCCCc1ccc(C(=O)O)cc1

Molecular Weight¹

220.31

CAS

38350-87-7

Other Names

• 4-heptylbenzoic acid
• p-heptylbenzoic 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_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	0.8953		Relay (1.0) Calculated Property
ΔfG°	-174.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-452.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	1.00	kJ/mol	Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids
ΔsubH°	130.00 ± 0.90	kJ/mol	NIST
ΔvapH°	106.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-4.76		Relay (1.0) Calculated Property
logPoct/wat	3.898		Crippen Calculated Property
McVol	191.800	ml/mol	McGowan Calculated Property
Pc	2149.31	kPa	Joback Calculated Property
Tboil	597.86	K	Relay (1.0) Calculated Property
Tc	819.93	K	Relay (1.0) Calculated Property
Tfus	[359.07; 376.00]	K
Tfus	359.07	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	376.00 ± 1.00	K	NIST
Vc	0.716	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[261.39; 630.82]	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			-2.48440e+01
Coefficient B			1.24622e+00
Coefficient C			-7.74560e-04
Coefficient D			1.84000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.39	J/mol×K	273.00	Calculated Property
Cp,gas	327.25	J/mol×K	353.78	Calculated Property
Cp,gas	385.54	J/mol×K	434.56	Calculated Property
Cp,gas	436.86	J/mol×K	515.33	Calculated Property
Cp,gas	481.78	J/mol×K	596.11	Calculated Property
Cp,gas	520.89	J/mol×K	676.89	Calculated Property
Cp,gas	554.76	J/mol×K	757.67	Calculated Property
Cp,gas	583.99	J/mol×K	838.44	Calculated Property
Cp,gas	609.15	J/mol×K	919.22	Calculated Property
Cp,gas	630.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030064; 0.0001989]	Pa×s	[367.54; 633.06]	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			-1.22820e+01
Coefficient B			2.37978e+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.			367.54
Temperature range, max.			633.06
η	0.0030064	Pa×s	367.54	Calculated Property
η	0.0018582	Pa×s	397.04	Calculated Property
η	0.0012276	Pa×s	426.54	Calculated Property
η	0.0008556	Pa×s	456.05	Calculated Property
η	0.0006231	Pa×s	485.55	Calculated Property
η	0.0004706	Pa×s	515.05	Calculated Property
η	0.0003664	Pa×s	544.55	Calculated Property
η	0.0002927	Pa×s	574.06	Calculated Property
η	0.0002390	Pa×s	603.56	Calculated Property
η	0.0001989	Pa×s	633.06	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[427.00; 675.73]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.20363e+01
Coefficient B			-3.91173e+03
Coefficient C			-9.40500e+01
Temperature range, min.			427.00
Temperature range, max.			675.73
Pvap	1.33	kPa	427.00	Calculated Property
Pvap	3.28	kPa	454.64	Calculated Property
Pvap	7.10	kPa	482.27	Calculated Property
Pvap	13.87	kPa	509.91	Calculated Property
Pvap	24.93	kPa	537.55	Calculated Property
Pvap	41.82	kPa	565.18	Calculated Property
Pvap	66.26	kPa	592.82	Calculated Property
Pvap	100.01	kPa	620.46	Calculated Property
Pvap	144.89	kPa	648.09	Calculated Property
Pvap	202.64	kPa	675.73	Calculated Property

Similar Compounds

Find more compounds similar to BENZOIC ACID, 4-HEPTYL-.

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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