Chemical Properties of Benzoic acid, p-tert-butyl- (CAS 98-73-7)

InChI

InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChI Key

KDVYCTOWXSLNNI-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CC(C)(C)c1ccc(C(=O)O)cc1

Molecular Weight¹

178.23

CAS

98-73-7

Other Names

• 4-(1,1-dimethylethyl)benzoic acid
• 4-t-Butylbenzoic acid
• 4-tert-butylbenzoic acid
• Benzoic acid, 4-(1,1-dimethylethyl)-
• Kyselina p-terc.butylbenzoova
• NSC 4802
• TBBA
• benzoic acid, 4-(1,1,-dimethylethyl)-
• benzoic aid, p-tert-butyl-
• p-t-Butylbenzoic acid
• p-tert-butylbenzoic 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_fH°_solid : Solid phase 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).
• 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).
• I_np : Non-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	0.6911		Relay (1.0) Calculated Property
ΔcH°solid	-5826.57 ± 0.90	kJ/mol	NIST
ΔfG°	-196.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-398.50 ± 2.00	kJ/mol	NIST
ΔfH°solid	-502.90 ± 1.70	kJ/mol	NIST
ΔfusH°	20.63	kJ/mol	Joback Calculated Property
ΔsubH°	104.40	kJ/mol	NIST
ΔvapH°	92.94	kJ/mol	Relay (1.0) Calculated Property
IE	[8.94; 8.94]	eV
IE	8.94	eV	NIST
IE	8.94 ± 0.02	eV	NIST
log10WS	-3.67		Relay (1.0) Calculated Property
logPoct/wat	2.682		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2921.84	kPa	Joback Calculated Property
Inp	[1472.00; 1486.00]
Inp	1486.00		NIST
Inp	1472.00		NIST
Tboil	546.71	K	Relay (1.0) Calculated Property
Tc	782.84	K	Relay (1.0) Calculated Property
Tfus	[436.70; 439.06]	K
Tfus	439.06	K	Measurement and Modeling of Solubility of para-tert-Butylbenzoic Acid in Pure and Mixed Organic Solvents at Different Temperatures
Tfus	438.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	436.70 ± 0.00	K	NIST
Tfus	438.50 ± 1.00	K	NIST
Tfus	438.45 ± 0.50	K	NIST
Vc	0.534	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[17.91; 17.91]	kJ/mol	[440.00; 440.00]
ΔfusH	17.91	kJ/mol	440.00	NIST
ΔfusH	17.91	kJ/mol	440.00	NIST
ΔsubH	[103.80; 104.40]	kJ/mol	[334.00; 334.10]
ΔsubH	103.80 ± 0.40	kJ/mol	334.00	NIST
ΔsubH	104.40 ± 1.00	kJ/mol	334.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.29; 477.51]	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			-4.65900e+01
Coefficient B			1.08706e+00
Coefficient C			-7.83160e-04
Coefficient D			2.20200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.29	J/mol×K	273.00	Calculated Property
Cp,gas	249.72	J/mol×K	353.78	Calculated Property
Cp,gas	295.98	J/mol×K	434.56	Calculated Property
Cp,gas	335.76	J/mol×K	515.33	Calculated Property
Cp,gas	369.77	J/mol×K	596.11	Calculated Property
Cp,gas	398.69	J/mol×K	676.89	Calculated Property
Cp,gas	423.23	J/mol×K	757.67	Calculated Property
Cp,gas	444.09	J/mol×K	838.44	Calculated Property
Cp,gas	461.95	J/mol×K	919.22	Calculated Property
Cp,gas	477.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008288; 0.0001982]	Pa×s	[438.17; 598.74]	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			-1.24309e+01
Coefficient B			2.33784e+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.			438.17
Temperature range, max.			598.74
η	0.0008288	Pa×s	438.17	Calculated Property
η	0.0006727	Pa×s	456.01	Calculated Property
η	0.0005546	Pa×s	473.85	Calculated Property
η	0.0004637	Pa×s	491.69	Calculated Property
η	0.0003926	Pa×s	509.54	Calculated Property
η	0.0003361	Pa×s	527.38	Calculated Property
η	0.0002908	Pa×s	545.22	Calculated Property
η	0.0002538	Pa×s	563.06	Calculated Property
η	0.0002234	Pa×s	580.90	Calculated Property
η	0.0001982	Pa×s	598.74	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[411.80; 621.71]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.30427e+01
Coefficient B			-4.12031e+03
Coefficient C			-8.87680e+01
Temperature range, min.			411.80
Temperature range, max.			621.71
Pvap	1.33	kPa	411.80	Calculated Property
Pvap	3.15	kPa	435.12	Calculated Property
Pvap	6.67	kPa	458.45	Calculated Property
Pvap	12.92	kPa	481.77	Calculated Property
Pvap	23.24	kPa	505.09	Calculated Property
Pvap	39.29	kPa	528.42	Calculated Property
Pvap	62.99	kPa	551.74	Calculated Property
Pvap	96.53	kPa	575.06	Calculated Property
Pvap	142.26	kPa	598.39	Calculated Property
Pvap	202.64	kPa	621.71	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, p-tert-butyl-.

Mixtures

• Benzoic acid, p-tert-butyl- + Water
• Benzoic acid, p-tert-butyl- + Methyl Alcohol
• Benzoic acid, p-tert-butyl- + Ethanol
• Benzoic acid, p-tert-butyl- + Acetic acid
• 2-Propanol + Benzoic acid, p-tert-butyl-
• n-Hexane + Benzoic acid, p-tert-butyl-
• Toluene + Benzoic acid, p-tert-butyl-
• Benzoic acid, p-tert-butyl- + 1-Octanol
• 4-tert-Butyltoluene + Benzoic acid, p-tert-butyl-
• Benzoic acid, p-tert-butyl- + Methyl 4-tert-butylbenzoate
• Benzoic acid, p-tert-butyl- + Methyl 4-tert-butylbenzoate + Methyl Alcohol
• Benzoic acid, p-tert-butyl- + Acetic acid + Water
• Benzoic acid, p-tert-butyl- + Methyl Alcohol + Water
• 4-tert-Butyltoluene + Benzoic acid, p-tert-butyl- + Acetic 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
• Determination and modeling of aqueous solubility of 4-position substituted benzoic acid compounds in a high-temperature solution
• Measurement and Modeling of Solid Liquid Equilibrium of para-tert-Butylbenzoic Acid in Acetic Acid/Methanol + Water and Acetic Acid + para-tert-Butyltoluene Binary Systems at Various Temperatures
• Measurement and Modeling of Solubility of para-tert-Butylbenzoic Acid in Pure and Mixed Organic Solvents at Different Temperatures
• Determination, Correlation, and Application of Sodium l-Ascorbate Solubility in Nine Pure Solvents and Two Binary Solvents at Temperatures from 278.15 to 323.15 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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