Chemical Properties of Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]- (CAS 93413-69-5)

InChI

InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

InChI Key

PNVNVHUZROJLTJ-UHFFFAOYSA-N

Formula

C17H27NO2

SMILES

COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1

Molecular Weight¹

277.40

CAS

93413-69-5

Other Names

• Venlafaxine

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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.

Physical Properties

Property	Value	Unit	Source
ΔfG°	80.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-321.79	kJ/mol	Joback Calculated Property
ΔfusH°	23.75	kJ/mol	Joback Calculated Property
ΔvapH°	76.40	kJ/mol	Joback Calculated Property
log10WS	-3.55		Crippen Calculated Property
logPoct/wat	3.036		Crippen Calculated Property
McVol	237.490	ml/mol	McGowan Calculated Property
Pc	2060.49	kPa	Joback Calculated Property
Inp	[2133.10; 2133.10]
Inp	2133.10		NIST
Inp	2133.10		NIST
Tboil	766.41	K	Joback Calculated Property
Tc	977.73	K	Joback Calculated Property
Tfus	452.09	K	Joback Calculated Property
Vc	0.860	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[731.54; 833.11]	J/mol×K	[766.41; 977.73]
Cp,gas	731.54	J/mol×K	766.41	Joback Calculated Property
Cp,gas	750.10	J/mol×K	801.63	Joback Calculated Property
Cp,gas	767.84	J/mol×K	836.85	Joback Calculated Property
Cp,gas	784.88	J/mol×K	872.07	Joback Calculated Property
Cp,gas	801.35	J/mol×K	907.29	Joback Calculated Property
Cp,gas	817.39	J/mol×K	942.51	Joback Calculated Property
Cp,gas	833.11	J/mol×K	977.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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