Chemical Properties of Benzoic acid, 3-(1-methylethyl)- (CAS 5651-47-8)

InChI

InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)

InChI Key

DLYVSJDCQZVKMD-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(C)c1cccc(C(=O)O)c1

Molecular Weight¹

164.20

CAS

5651-47-8

• 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_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).
• 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	0.6833		Relay (1.0) Calculated Property
ΔcH°solid	-5170.10 ± 1.30	kJ/mol	NIST
ΔfG°	-210.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-375.50 ± 1.90	kJ/mol	NIST
ΔfH°solid	-479.60 ± 1.90	kJ/mol	NIST
ΔfusH°	21.93	kJ/mol	Joback Calculated Property
ΔsubH°	[104.10; 104.10]	kJ/mol
ΔsubH°	104.10 ± 0.30	kJ/mol	NIST
ΔsubH°	104.10	kJ/mol	NIST
ΔsubH°	104.10 ± 0.30	kJ/mol	NIST
ΔvapH°	90.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-3.09		Relay (1.0) Calculated Property
logPoct/wat	2.508		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3210.04	kPa	Joback Calculated Property
Tboil	543.24	K	Relay (1.0) Calculated Property
Tc	776.43	K	Relay (1.0) Calculated Property
Tfus	324.70 ± 2.00	K	NIST
Vc	0.483	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[329.86; 392.98]	J/mol×K	[605.13; 830.81]
Cp,gas	329.86	J/mol×K	605.13	Joback Calculated Property
Cp,gas	342.35	J/mol×K	642.74	Joback Calculated Property
Cp,gas	353.99	J/mol×K	680.36	Joback Calculated Property
Cp,gas	364.83	J/mol×K	717.97	Joback Calculated Property
Cp,gas	374.91	J/mol×K	755.58	Joback Calculated Property
Cp,gas	384.28	J/mol×K	793.20	Joback Calculated Property
Cp,gas	392.98	J/mol×K	830.81	Joback Calculated Property
η	[0.0001953; 0.0013069]	Pa×s	[387.00; 605.13]
η	0.0013069	Pa×s	387.00	Joback Calculated Property
η	0.0008309	Pa×s	423.36	Joback Calculated Property
η	0.0005675	Pa×s	459.71	Joback Calculated Property
η	0.0004099	Pa×s	496.06	Joback Calculated Property
η	0.0003095	Pa×s	532.42	Joback Calculated Property
η	0.0002422	Pa×s	568.77	Joback Calculated Property
η	0.0001953	Pa×s	605.13	Joback Calculated Property
ΔsubH	103.30 ± 0.30	kJ/mol	308.00	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 3-(1-methylethyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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