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 sulphimide
• o-Benzosulfimide
• o-Benzosulphimide
• o-Benzoyl sulfimide
• o-Benzoyl sulphimide
• o-Sulfobenzimide
• o-Sulfobenzoic acid imide
• o-benzoic acid sulfimide
• o-benzoic sulfimide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.61	kJ/mol	Joback Calculated Property
ΔsubH°	112.60 ± 4.20	kJ/mol	NIST
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
Tfus	[498.40; 502.30]	K
Tfus	499.45	K	Determination and correlation of solubility and solution thermodynamics of saccharin in different pure solvents
Tfus	502.30	K	Aq. Solubility Prediction
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

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.46; 302.16]	J/mol×K	[546.03; 785.81]
Cp,gas	245.46	J/mol×K	546.03	Joback Calculated Property
Cp,gas	256.77	J/mol×K	585.99	Joback Calculated Property
Cp,gas	267.32	J/mol×K	625.96	Joback Calculated Property
Cp,gas	277.12	J/mol×K	665.92	Joback Calculated Property
Cp,gas	286.19	J/mol×K	705.88	Joback Calculated Property
Cp,gas	294.54	J/mol×K	745.84	Joback Calculated Property
Cp,gas	302.16	J/mol×K	785.81	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
• 2-Propanol + Saccharin
• 1-Propanol, 2-methyl- + Saccharin
• Ethyl Acetate + Saccharin
• Acetone + Saccharin
• Ethenzamide + Ethanol + Saccharin
• 2-Propanol + Ethenzamide + Saccharin
• Ethenzamide + Ethyl Acetate + Saccharin
• Carbamazepine + Saccharin + Methyl Alcohol
• Saccharin + Methyl Alcohol + Water
• Carbamazepine + Saccharin + Water
• Saccharin + Water

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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