Chemical Properties of Santamarine (CAS 4290-13-5)

InChI

InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3

InChI Key

PLSSEPIRACGCBO-UHFFFAOYSA-N

Formula

C15H20O3

SMILES

C=C1C(=O)OC2C1CCC1(C)C(O)CC=C(C)C21

Molecular Weight¹

248.32

CAS

4290-13-5

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.5279		Relay (1.0) Calculated Property
ΔfG°	-83.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-478.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.71	kJ/mol	Joback Calculated Property
ΔvapH°	110.98	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-2.66		Relay (1.0) Calculated Property
logPoct/wat	2.211		Crippen Calculated Property
McVol	194.340	ml/mol	McGowan Calculated Property
Pc	2424.27	kPa	Joback Calculated Property
Inp	[2227.00; 2227.00]
Inp	2227.00		NIST
Inp	2227.00		NIST
Tboil	608.16	K	Relay (1.0) Calculated Property
Tc	857.83	K	Relay (1.0) Calculated Property
Tfus	426.95	K	Relay (1.0) Calculated Property
Vc	0.676	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[626.84; 725.26]	J/mol×K	[761.05; 985.40]
Cp,gas	626.84	J/mol×K	761.05	Joback Calculated Property
Cp,gas	644.68	J/mol×K	798.44	Joback Calculated Property
Cp,gas	661.77	J/mol×K	835.83	Joback Calculated Property
Cp,gas	678.24	J/mol×K	873.22	Joback Calculated Property
Cp,gas	694.23	J/mol×K	910.62	Joback Calculated Property
Cp,gas	709.85	J/mol×K	948.01	Joback Calculated Property
Cp,gas	725.26	J/mol×K	985.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Santamarine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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