Chemical Properties of Actinodaphnine (CAS 517-69-1)

InChI

InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3

InChI Key

VYJUHRAQPIBWNV-UHFFFAOYSA-N

Formula

C18H17NO4

SMILES

COc1cc2c(cc1O)CC1NCCc3cc4c(c-2c31)OCO4

Molecular Weight¹

311.33

CAS

517-69-1

• 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°	133.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-281.09	kJ/mol	Joback Calculated Property
ΔfusH°	55.01	kJ/mol	Joback Calculated Property
ΔvapH°	95.57	kJ/mol	Joback Calculated Property
log10WS	-4.96		Crippen Calculated Property
logPoct/wat	2.539		Crippen Calculated Property
McVol	217.840	ml/mol	McGowan Calculated Property
Pc	3072.75	kPa	Joback Calculated Property
Inp	[3108.10; 3108.10]
Inp	3108.10		NIST
Inp	3108.10		NIST
Tboil	925.26	K	Joback Calculated Property
Tc	1184.87	K	Joback Calculated Property
Tfus	778.52	K	Joback Calculated Property
Vc	0.771	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[701.48; 799.12]	J/mol×K	[925.26; 1184.87]
Cp,gas	701.48	J/mol×K	925.26	Joback Calculated Property
Cp,gas	716.81	J/mol×K	968.53	Joback Calculated Property
Cp,gas	732.18	J/mol×K	1011.80	Joback Calculated Property
Cp,gas	747.85	J/mol×K	1055.06	Joback Calculated Property
Cp,gas	764.06	J/mol×K	1098.33	Joback Calculated Property
Cp,gas	781.06	J/mol×K	1141.60	Joback Calculated Property
Cp,gas	799.12	J/mol×K	1184.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to Actinodaphnine.

Sources

• 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.