Chemical Properties of Phenol (CAS 108-95-2)

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InChI

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

InChI Key

ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Formula

C6H6O

SMILES

Oc1ccccc1

Molecular Weight¹

94.11

CAS

108-95-2

Other Names

• Acide carbolique
• Baker's P & S liquid & Ointment
• Baker's P and S Liquid and Ointment
• Benzene, hydroxy-
• Benzenol
• Carbolic acid
• Carbolsaure
• Fenol
• Fenolo
• Hydroxybenzene
• Izal
• Monohydroxybenzene
• Monophenol
• NA 2821
• NCI-C50124
• NSC 36808
• Oxybenzene
• Paoscle
• PhOH
• Phenic acid
• Phenic alcohol
• Phenol alcohol
• Phenol, molten
• Phenole
• Phenyl alcohol
• Phenyl hydrate
• Phenyl hydroxide
• Phenylic acid
• Phenylic alcohol
• Rcra waste number U188
• UN 1671
• UN 2312
• UN 2821

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• PAff: Proton affinity (kJ/mol).
• BasG: Gas basicity (kJ/mol).
• 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_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).
• Δ_vapH: Enthalpy of vaporization at a given temperature (kJ/mol).
• IE: Ionization energy (eV).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• Δ_fusS: Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar}: Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil: Normal Boiling Point Temperature (K).
• T_c: Critical Temperature (K).
• T_fus: Normal melting (fusion) point (K).
• T_triple: Triple Point Temperature (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	817.30	kJ/mol	NIST
BasG	786.30	kJ/mol	NIST
ΔcH°solid	[-3067.00; -3053.50]	kJ/mol
ΔcH°solid	-3053.60 ± 0.30	kJ/mol	NIST
ΔcH°solid	-3053.50 ± 0.67	kJ/mol	NIST
ΔcH°solid	-3055.80	kJ/mol	NIST
ΔcH°solid	-3054.70	kJ/mol	NIST
ΔcH°solid	-3066.04	kJ/mol	NIST
ΔcH°solid	-3067.00	kJ/mol	NIST
ΔfG°	-32.94	kJ/mol	Joback Calculated Property
ΔfH°gas	[-96.44; -94.20]	kJ/mol
ΔfH°gas	-96.36 ± 0.59	kJ/mol	NIST
ΔfH°gas	-96.44 ± 0.63	kJ/mol	NIST
ΔfH°gas	-94.20	kJ/mol	NIST
ΔfH°gas	-95.30	kJ/mol	NIST
ΔfH°solid	[-165.10; -162.80]	kJ/mol
ΔfH°solid	-165.00	kJ/mol	NIST
ΔfH°solid	-165.10 ± 1.30	kJ/mol	NIST
ΔfH°solid	-162.80 ± 1.00	kJ/mol	NIST
ΔfH°solid	-163.90	kJ/mol	NIST
ΔfusH°	11.51	kJ/mol	Joback Calculated Property
ΔsubH°	[68.60; 69.70]	kJ/mol
ΔsubH°	69.70 ± 0.90	kJ/mol	NIST
ΔsubH°	68.60	kJ/mol	NIST
ΔsubH°	68.66 ± 0.50	kJ/mol	NIST
ΔsubH°	68.70	kJ/mol	NIST
ΔvapH°	58.80	kJ/mol	NIST
IE	[8.00; 9.10]	eV
IE	8.49 ± 0.02	eV	NIST
IE	8.51 ± 0.00	eV	NIST
IE	8.51 ± 0.00	eV	NIST
IE	8.49	eV	NIST
IE	Outlier 8.00	eV	NIST
IE	8.21	eV	NIST
IE	8.55	eV	NIST
IE	8.47 ± 0.02	eV	NIST
IE	Outlier 9.10 ± 0.10	eV	NIST
IE	8.37	eV	NIST
IE	8.50	eV	NIST
IE	8.69	eV	NIST
IE	8.48 ± 0.05	eV	NIST
IE	8.52	eV	NIST
IE	8.50 ± 0.01	eV	NIST
IE	8.52 ± 0.02	eV	NIST
IE	8.75	eV	NIST
IE	8.61	eV	NIST
IE	8.70	eV	NIST
IE	8.56	eV	NIST
IE	8.69	eV	NIST
IE	8.73	eV	NIST
IE	8.67	eV	NIST
IE	8.56	eV	NIST
logPoct/wat	1.392		Crippen Calculated Property
Pc	5930.00 ± 78.45	kPa	NIST
Pc	6130.16 ± 81.06	kPa	NIST
S°solid,1 bar	144.01	J/mol×K	NIST
S°solid,1 bar	142.70	J/mol×K	NIST
Tboil	[445.20; 458.00]	K
Tboil	454.96 ± 0.30	K	NIST
Tboil	454.90	K	NIST
Tboil	454.95	K	NIST
Tboil	455.30 ± 0.15	K	NIST
Tboil	454.76 ± 0.05	K	NIST
Tboil	454.75 ± 0.05	K	NIST
Tboil	454.95 ± 0.20	K	NIST
Tboil	454.85 ± 0.30	K	NIST
Tboil	454.85 ± 0.50	K	NIST
Tboil	454.95 ± 0.15	K	NIST
Tboil	454.85 ± 1.00	K	NIST
Tboil	454.90 ± 0.30	K	NIST
Tboil	455.35 ± 1.00	K	NIST
Tboil	Outlier 445.20 ± 0.50	K	NIST
Tboil	455.15 ± 2.00	K	NIST
Tboil	455.35 ± 0.30	K	NIST
Tboil	455.35 ± 0.30	K	NIST
Tboil	455.35 ± 0.30	K	NIST
Tboil	454.35 ± 0.40	K	NIST
Tboil	455.05 ± 2.00	K	NIST
Tboil	454.75 ± 2.00	K	NIST
Tboil	455.40 ± 0.50	K	NIST
Tboil	454.60 ± 0.30	K	NIST
Tboil	454.65 ± 1.50	K	NIST
Tboil	455.35 ± 1.00	K	NIST
Tboil	458.00 ± 0.30	K	NIST
Tboil	455.25 ± 1.00	K	NIST
Tboil	455.75 ± 0.50	K	NIST
Tc	694.30 ± 0.40	K	NIST
Tc	694.25 ± 0.15	K	NIST
Tc	692.40 ± 2.00	K	NIST
Tfus	[312.40; 316.15]	K
Tfus	313.85 ± 0.30	K	NIST
Tfus	314.05	K	NIST
Tfus	314.15 ± 0.30	K	NIST
Tfus	314.15 ± 0.50	K	NIST
Tfus	314.15 ± 0.30	K	NIST
Tfus	314.05 ± 0.06	K	NIST
Tfus	313.95 ± 0.50	K	NIST
Tfus	314.05 ± 0.30	K	NIST
Tfus	314.20 ± 0.30	K	NIST
Tfus	314.13 ± 0.02	K	NIST
Tfus	314.05 ± 0.50	K	NIST
Tfus	314.15 ± 0.50	K	NIST
Tfus	314.05 ± 0.10	K	NIST
Tfus	314.15 ± 0.50	K	NIST
Tfus	314.15 ± 1.00	K	NIST
Tfus	314.00 ± 0.20	K	NIST
Tfus	313.15 ± 0.60	K	NIST
Tfus	313.90 ± 0.20	K	NIST
Tfus	313.00 ± 1.50	K	NIST
Tfus	Outlier 315.65 ± 0.50	K	NIST
Tfus	313.35 ± 0.50	K	NIST
Tfus	314.05 ± 0.20	K	NIST
Tfus	314.15 ± 0.30	K	NIST
Tfus	313.55 ± 0.30	K	NIST
Tfus	314.05 ± 0.30	K	NIST
Tfus	314.65 ± 0.30	K	NIST
Tfus	313.65 ± 0.50	K	NIST
Tfus	314.00 ± 0.20	K	NIST
Tfus	314.00 ± 0.20	K	NIST
Tfus	313.85 ± 0.20	K	NIST
Tfus	313.30 ± 2.00	K	NIST
Tfus	312.90 ± 2.00	K	NIST
Tfus	Outlier 315.70 ± 1.00	K	NIST
Tfus	Outlier 312.40 ± 0.50	K	NIST
Tfus	313.86 ± 0.30	K	NIST
Tfus	313.95 ± 0.30	K	NIST
Tfus	314.02 ± 0.20	K	NIST
Tfus	313.86 ± 0.30	K	NIST
Tfus	314.07 ± 0.10	K	NIST
Tfus	313.05 ± 1.00	K	NIST
Tfus	314.15 ± 1.00	K	NIST
Tfus	312.85 ± 0.20	K	NIST
Tfus	313.95 ± 0.10	K	NIST
Tfus	314.15 ± 1.00	K	NIST
Tfus	314.15 ± 0.50	K	NIST
Tfus	313.65 ± 0.50	K	NIST
Tfus	313.95 ± 0.50	K	NIST
Tfus	312.55 ± 0.50	K	NIST
Tfus	314.15 ± 1.00	K	NIST
Tfus	314.15 ± 0.30	K	NIST
Tfus	314.00 ± 0.20	K	NIST
Tfus	312.85 ± 0.50	K	NIST
Tfus	313.03 ± 1.00	K	NIST
Tfus	314.15 ± 1.00	K	NIST
Tfus	313.15 ± 1.00	K	NIST
Tfus	Outlier 316.15 ± 2.00	K	NIST
Tfus	Outlier 315.65 ± 0.60	K	NIST
Tfus	313.15 ± 1.50	K	NIST
Tfus	313.95 ± 0.30	K	NIST
Tfus	313.95 ± 0.30	K	NIST
Tfus	314.00 ± 0.40	K	NIST
Tfus	312.70 ± 1.00	K	NIST
Ttriple	314.06 ± 0.01	K	NIST
Vc	0.230	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	145.52	J/mol×K	439.0	Joback Calculated Property
Cp,solid	[93.70; 199.80]	J/mol×K	[229.30; 313.00]
Cp,solid	103.80	J/mol×K	229.3	NIST
Cp,solid	93.70	J/mol×K	293.0	NIST
Cp,solid	133.09	J/mol×K	295.8	NIST
Cp,solid	127.21	J/mol×K	298.15	NIST
Cp,solid	127.44	J/mol×K	298.15	NIST
Cp,solid	199.80	J/mol×K	313.0	NIST
η	0.0001735	Pa×s	439.0	Joback Calculated Property
ΔfusH	[10.58; 12.12]	kJ/mol	[312.70; 314.13]
ΔfusH	10.58	kJ/mol	312.7	NIST
ΔfusH	11.51	kJ/mol	314.0	NIST
ΔfusH	11.51	kJ/mol	314.0	NIST
ΔfusH	11.51	kJ/mol	314.06	NIST
ΔfusH	12.12	kJ/mol	314.13	NIST
ΔsubH	[65.30; 68.70]	kJ/mol	[280.50; 297.50]
ΔsubH	65.30 ± 3.30	kJ/mol	280.5	NIST
ΔsubH	68.10	kJ/mol	291.5	NIST
ΔsubH	67.80	kJ/mol	291.5	NIST
ΔsubH	68.20	kJ/mol	293.0	NIST
ΔsubH	68.70 ± 0.50	kJ/mol	297.5	NIST
ΔvapH	[43.80; 57.40]	kJ/mol	[354.50; 572.50]
ΔvapH	57.40	kJ/mol	354.5	NIST
ΔvapH	53.20	kJ/mol	377.0	NIST
ΔvapH	51.40	kJ/mol	417.5	NIST
ΔvapH	50.90	kJ/mol	421.5	NIST
ΔvapH	51.30	kJ/mol	428.0	NIST
ΔvapH	48.10	kJ/mol	434.0	NIST
ΔvapH	46.80	kJ/mol	487.5	NIST
ΔvapH	49.50	kJ/mol	555.0	NIST
ΔvapH	43.80	kJ/mol	572.5	NIST
ΔfusS	33.80	J/mol×K	312.7	NIST
ΔfusS	33.30	J/mol×K	314.0	NIST
ΔfusS	36.66	J/mol×K	314.06	NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring)	1
-OH (phenol)	1
=CH- (ring)	5

Similar Compounds

Find more compounds similar to Phenol.

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