Chemical Properties of Carboxin (CAS 5234-68-4)

InChI

InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

InChI Key

GYSSRZJIHXQEHQ-UHFFFAOYSA-N

Formula

C12H13NO2S

SMILES

CC1=C(C(=O)Nc2ccccc2)SCCO1

Molecular Weight¹

235.30

CAS

5234-68-4

Other Names

• 1,4-Oxathiin, 2,3-dihydro-5-carboxanilido-6-methyl-
• 1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-
• 1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-
• 2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin
• 2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide
• 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide
• 5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin
• 5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide
• 5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathin-3-carboxanilide (carboxin)
• 5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin
• Carbathiin
• Carboxine
• D 735
• DCMO
• DMOC
• F 735
• Flo pro v seed protectant
• Kemikar
• Kisvax
• NSC 263492
• Oxatin
• V 4X
• Vitaflo 250
• Vitavax
• Vitavax 100
• Vitavax 735D
• Vitavax 75W

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.42	kJ/mol	Joback Calculated Property
IE	7.53	eV	Relay (1.0) Calculated Property
log10WS	[-3.14; -3.14]
log10WS	-3.14		Aq. Solubility Prediction
log10WS	-3.14		Estimated Solubility
logPoct/wat	2.620		Crippen Calculated Property
McVol	174.790	ml/mol	McGowan Calculated Property
Inp	[2211.00; 2211.00]
Inp	2211.00		NIST
Inp	2211.00		NIST
Inp	2211.00		NIST
Tfus	[364.64; 371.00]	K
Tfus	364.65	K	Aq. Solubility Prediction
Tfus	364.64 ± 0.20	K	NIST
Tfus	371.00 ± 0.20	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	[457.80; 526.88]	J/mol×K	[712.80; 969.26]
Cp,gas	457.80	J/mol×K	712.80	Joback Calculated Property
Cp,gas	472.21	J/mol×K	755.54	Joback Calculated Property
Cp,gas	485.36	J/mol×K	798.29	Joback Calculated Property
Cp,gas	497.34	J/mol×K	841.03	Joback Calculated Property
Cp,gas	508.20	J/mol×K	883.77	Joback Calculated Property
Cp,gas	518.02	J/mol×K	926.51	Joback Calculated Property
Cp,gas	526.88	J/mol×K	969.26	Joback Calculated Property
ΔfusH	28.19	kJ/mol	229.50	NIST

Similar Compounds

Find more compounds similar to Carboxin.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.