Chemical Properties of Phenolphthalein (CAS 77-09-8)

InChI

InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

InChI Key

KJFMBFZCATUALV-UHFFFAOYSA-N

Formula

C20H14O4

SMILES

O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21

Molecular Weight¹

318.32

CAS

77-09-8

Other Names

• .alpha, alpha.-Di(p-hydroxyphenyl)phthalide
• 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-
• 3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone
• 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3h)-one
• 3,3-Bis(4-hydroxyphenyl)phthalide
• 3,3-Bis(p-hydroxyphenyl)phthalide
• Alophen
• Chocolax
• Dihydroxyphthalophenone
• Doxidan
• Espotabs
• Euchessina
• Evac-Q-Tabs
• Evac-Q-kit
• Evac-Q-kwik
• Evac-U-gen
• Ex-Lax
• Feen-A-Mint Gum
• Feen-A-Mint Laxative Mints
• Fenolftalein
• Koprol
• Laxogen
• Lilo
• NCI-C55798
• NSC 10464
• Phenolax
• Phenolphthalein,white
• Phenolphthalein,yellow
• Phenophthalein
• Phillips Gelcaps
• Phthalide 3,3,-bis(p-hydroxyphenyl)-
• Phthalimetten
• Phthalin
• Purga
• Purgen
• Purgophen
• Spulmako-lax
• Trilax
• component of Agoral

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_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).
• Δ_fusS : Entropy of fusion at a given temperature (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/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8421		Relay (1.0) Calculated Property
ΔfG°	-17.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-294.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.18	kJ/mol	Joback Calculated Property
ΔvapH°	142.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	[-3.20; -2.90]
log10WS	-3.20		Aq. Solubility Prediction
log10WS	-2.90		Estimated Solubility
logPoct/wat	3.560		Crippen Calculated Property
McVol	229.700	ml/mol	McGowan Calculated Property
Pc	3624.61	kPa	Joback Calculated Property
Tboil	705.67	K	Relay (1.0) Calculated Property
Tc	1099.58	K	Relay (1.0) Calculated Property
Tfus	[534.40; 535.70]	K
Tfus	534.40	K	Aq. Solubility Prediction
Tfus	534.70 ± 2.00	K	NIST
Tfus	535.70 ± 1.50	K	NIST
Ttriple	534.00 ± 2.00	K	NIST
Vc	0.809	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[745.36; 932.73]	J/mol×K	[1005.01; 1299.16]
Cp,gas	745.36	J/mol×K	1005.01	Joback Calculated Property
Cp,gas	768.71	J/mol×K	1054.04	Joback Calculated Property
Cp,gas	794.43	J/mol×K	1103.06	Joback Calculated Property
Cp,gas	823.12	J/mol×K	1152.09	Joback Calculated Property
Cp,gas	855.34	J/mol×K	1201.11	Joback Calculated Property
Cp,gas	891.69	J/mol×K	1250.14	Joback Calculated Property
Cp,gas	932.73	J/mol×K	1299.16	Joback Calculated Property
ΔfusH	[51.05; 51.05]	kJ/mol	[534.00; 534.00]
ΔfusH	51.05	kJ/mol	534.00	NIST
ΔfusH	51.05	kJ/mol	534.00	NIST
ΔfusH	51.05	kJ/mol	534.00	NIST
ΔfusS	95.60	J/mol×K	534.00	NIST

Similar Compounds

Find more compounds similar to Phenolphthalein.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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