Chemical Properties of Chlorprothixene M (HO-dihydro-), monoacetylated

InChI

InChI=1S/C20H22ClNO2S/c1-13(23)24-15-7-9-20-18(12-15)16(5-4-10-22(2)3)17-11-14(21)6-8-19(17)25-20/h6-9,11-12,16H,4-5,10H2,1-3H3

InChI Key

KIOLPMMETRQELR-UHFFFAOYSA-N

Formula

C20H22ClNO2S

SMILES

CC(=O)Oc1ccc2c(c1)C(CCCN(C)C)c1cc(Cl)ccc1S2

Molecular Weight¹

375.91

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.56	kJ/mol	Joback Calculated Property
logPoct/wat	5.204		Crippen Calculated Property
McVol	280.290	ml/mol	McGowan Calculated Property
Inp	[2800.00; 2800.00]
Inp	2800.00		NIST
Inp	2800.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[376.69; 860.63]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.15970e+01
Coefficient B			1.75887e+00
Coefficient C			-1.18214e-03
Coefficient D			3.05500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	376.69	J/mol×K	273.00	Calculated Property
Cp,gas	466.22	J/mol×K	353.78	Calculated Property
Cp,gas	544.57	J/mol×K	434.56	Calculated Property
Cp,gas	612.68	J/mol×K	515.33	Calculated Property
Cp,gas	671.53	J/mol×K	596.11	Calculated Property
Cp,gas	722.08	J/mol×K	676.89	Calculated Property
Cp,gas	765.30	J/mol×K	757.67	Calculated Property
Cp,gas	802.15	J/mol×K	838.44	Calculated Property
Cp,gas	833.61	J/mol×K	919.22	Calculated Property
Cp,gas	860.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Chlorprothixene M (HO-dihydro-), monoacetylated.

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
• Joback 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.
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