Chemical Properties of Saccharin (CAS 81-07-2)

InChI

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

InChI Key

CVHZOJJKTDOEJC-UHFFFAOYSA-N

Formula

C7H5NO3S

SMILES

O=C1NS(=O)(=O)c2ccccc21

Molecular Weight¹

183.18

CAS

81-07-2

Other Names

• 1,1-Diox-1,2-benzisothiazol-3-one
• 1,1-Dioxide-1,2-benzisothiazol-3(2H)-one
• 1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole
• 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one
• 1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one
• 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide
• 1,2-Benzisothiazolin-3-one, 1,1-dioxide
• 1,2-Benzisothiazoline-3-one 1,1-dioxide
• 1,2-Dihydro-2-ketobenzisosulfonazole
• 1,2-Dihydro-2-ketobenzisosulphonazole
• 1,2-benzisothiazol-3-one 1,1-dioxide
• 1,2-benzoisothiazolin-3-one 1,1-dioxide
• 2,3-Dihydro-1,2-benzisothiazol-3-one-1,1-dioxide
• 2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide
• 2,3-Dihydro-3-oxobenzisosulfonazole
• 2,3-Dihydro-3-oxobenzisosulphonazole
• 2-Sulfobenzoic acid imide
• 2-Sulfobenzoic imide
• 2-Sulphobenzoic imide
• 3-Benzisothiazolinone 1,1-dioxide
• 3-Hydroxybenzisothiazole S,S-dioxide
• 550 Saccharine
• Anhydro-o-sulfaminebenzoic acid
• Benzisosulfonazole, 2,3-dihydro-3-oxo-
• Benzo-2-sulphimide
• Benzo-sulphinide
• Benzoic sulfimide
• Benzoic sulphimide
• Benzosulfimide
• Benzosulfinide
• Benzosulphimide
• Benzoylsulfonic Imide
• Garantose
• Glucid
• Gluside
• Hermesetas
• Insoluble saccharin
• Kandiset
• Natreen
• RCRA Waste number U202
• Sacarina
• Saccharimide
• Saccharin acid
• Saccharin, insoluble
• Saccharina
• Saccharine
• Saccharinol
• Saccharinose
• Saccharol
• Sacharin
• Saxin
• Sucre edulcor
• Sucrette
• Sweeta
• Sykose
• Syncal
• Zaharina
• o-Benzoic acid sulfimide
• o-Benzoic sulfimide
• o-Benzoic sulphimide
• o-Benzosulfimide
• o-Benzosulphimide
• o-Benzoyl sulfimide
• o-Benzoyl sulphimide
• o-Sulfobenzimide
• o-Sulfobenzoic acid imide

• 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_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).
• 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	0.5702		Relay (1.0) Calculated Property
ΔfG°	-317.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-360.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.61	kJ/mol	Joback Calculated Property
ΔsubH°	112.60 ± 4.20	kJ/mol	NIST
ΔvapH°	97.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-1.64		Aq. Solubility Prediction
logPoct/wat	0.119		Crippen Calculated Property
McVol	114.510	ml/mol	McGowan Calculated Property
Pc	6729.65	kPa	Joback Calculated Property
Tboil	612.47	K	Relay (1.0) Calculated Property
Tc	923.20	K	Relay (1.0) Calculated Property
Tfus	[498.40; 502.30]	K
Tfus	502.30	K	Aq. Solubility Prediction
Tfus	499.45	K	Determination and correlation of solubility and solution thermodynamics of saccharin in different pure solvents
Tfus	499.00 ± 1.00	K	NIST
Tfus	501.00 ± 1.50	K	NIST
Tfus	500.75 ± 1.50	K	NIST
Tfus	500.70 ± 1.50	K	NIST
Tfus	498.40 ± 2.00	K	NIST
Vc	0.412	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.40; 302.11]	J/mol×K	[545.83; 785.52]
Cp,gas	245.40	J/mol×K	545.83	Joback Calculated Property
Cp,gas	256.71	J/mol×K	585.78	Joback Calculated Property
Cp,gas	267.26	J/mol×K	625.73	Joback Calculated Property
Cp,gas	277.07	J/mol×K	665.67	Joback Calculated Property
Cp,gas	286.14	J/mol×K	705.62	Joback Calculated Property
Cp,gas	294.48	J/mol×K	745.57	Joback Calculated Property
Cp,gas	302.11	J/mol×K	785.52	Joback Calculated Property
ΔfusH	[26.77; 32.10]	kJ/mol	[500.70; 502.90]
ΔfusH	29.89	kJ/mol	500.70	NIST
ΔfusH	26.77	kJ/mol	502.70	NIST
ΔfusH	32.10	kJ/mol	502.90	NIST

Similar Compounds

Find more compounds similar to Saccharin.

Mixtures

• Saccharin + Methyl Alcohol
• Ethanol + Saccharin
• 1-Propanol + Saccharin
• Isopropyl Alcohol + Saccharin
• 1-Propanol, 2-methyl- + Saccharin
• Ethyl Acetate + Saccharin
• Acetone + Saccharin
• Ethenzamide + Ethanol + Saccharin
• Isopropyl Alcohol + Ethenzamide + Saccharin
• Ethenzamide + Ethyl Acetate + Saccharin
• Carbamazepine + Saccharin + Methyl Alcohol
• Saccharin + Methyl Alcohol + Water
• Carbamazepine + Saccharin + Water
• Saccharin + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Solid-liquid phase equilibrium and ternary phase diagrams of ethenzamide-saccharin cocrystals in different solvents
• Determination and correlation of solubility and solution thermodynamics of saccharin in different pure solvents
• Solubility Determination for Carbamazepine and Saccharin in Methanol/Water Mixed Solvent: Basic Data for Design of Cocrystal Production by Antisolvent Crystallization
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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