Chemical Properties of Coralox (CAS 321-54-0)

InChI

InChI=1S/C14H16ClO6P/c1-4-18-22(17,19-5-2)21-10-6-7-11-9(3)13(15)14(16)20-12(11)8-10/h6-8H,4-5H2,1-3H3

InChI Key

FDYMERLIFOUIRZ-UHFFFAOYSA-N

Formula

SMILES

CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1

Molecular Weight¹

346.70

CAS

321-54-0

Other Names

Phosphoric acid, 3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl diethyl ester
Coumarin, 3-chloro-7-hydroxy-4-methyl-, diethyl phosphate
Coroxon
Coumaphos O-analog
Coumaphos oxon
3-Chloro-4-methyl-7-coumarinyl diethyl phosphate
O,O-Di(2-chloroethyl)-7-(3-chloro-4-methylcoumarinyl)phosphate
Diethyl 3-chloro-4-methyl-7-coumarinyl phosphate
O,O-Diethyl O-(3-chloro-4-methylcoumarin-7-yl) phosphate
Phosphoric acid, diethyl ester, ester with 3-chloro-7-hydroxy-4-methylcoumarin
Co-ral-O-analog
3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl diethyl phosphate

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).
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.7908		Relay (1.0) Calculated Property
Δ_fG°	-503.55	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-960.40	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	110.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.25		Relay (1.0) Calculated Property
logP_oct/wat	4.315		Crippen Calculated Property
McVol	232.820	ml/mol	McGowan Calculated Property
P_c	1720.39	kPa	Relay (1.0-beta) Calculated Property
T_boil	681.64	K	Relay (1.0) Calculated Property
T_c	888.72	K	Relay (1.0) Calculated Property
T_fus	367.84	K	Relay (1.0) Calculated Property
V_c	0.886	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Coumaphos.

3-chloro-6-diethoxyphosphinothioyloxy-4-methylchromen-2-one.

Cytidine, methyl-TMS derivative.

Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, (5«alpha»,6«alpha»)-.

Glyceollin V, TMS.

Hydrocodone.

Moexipril Me.

Hydromorphone.

Mucronatinine.

1H-Indole-3-ethanol, 2-(5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl)-, [1S-(1«alpha»,2«alpha»,4«alpha»,5«beta»)]-.

Acetyldihydrocodeine.

Dihydromorphine.

Axillarine.

Glyceollin III, TMS.

Moexipril desethyl 3Me (Moexprilate 3Me).

Find more compounds similar to Coralox.

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

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