Chemical Properties of Chlormezanone (CAS 80-77-3)

InChI

InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

InChI Key

WEQAYVWKMWHEJO-UHFFFAOYSA-N

Formula

SMILES

CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1

Molecular Weight¹

273.74

CAS

80-77-3

Other Names

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation 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).
I_np : Non-polar retention indices.
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.

Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Please note that you need to enable javascript to get access to all the properties. Here is how to do it for Internet Explorer and for Firefox.

Physical Properties

Property	Value	Unit	Source
ω	0.5589		Relay (1.0) Calculated Property
Δ_fG°	-193.20	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-427.36	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	111.44	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log₁₀WS	-2.16		Relay (1.0) Calculated Property
logP_oct/wat	1.616		Crippen Calculated Property
McVol	183.110	ml/mol	McGowan Calculated Property
P_c	2874.91	kPa	Relay (1.0-beta) Calculated Property
I_np	[2150.00; 2194.00]
I_np	2194.00		NIST
I_np	2150.00		NIST
I_np	2165.00		NIST
I_np	2150.00		NIST
T_boil	668.97	K	Relay (1.0) Calculated Property
T_c	949.57	K	Relay (1.0) Calculated Property
T_fus	438.08	K	Relay (1.0) Calculated Property
V_c	0.617	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

N-Desmethylmirtazapine.

Thymidine, 3'-O-acetyl, 5'-O-TBDMS.

3-O,6-O,N-Triacetylnormorphine.

Benzylmorphine.

Nicocodine.

Buprenorphine.

Dihydroergokryptine.

Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-.

[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester).

Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form).

Deserpidine.

Paclitaxel.

Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-.

Ergotamine.

Find more compounds similar to Chlormezanone.

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
Crippen Method
McGowan Method
NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.