Chemical Properties of photocitral B (CAS 6040-45-5)

InChI

InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(7)6-11/h6-8H,4-5H2,1-3H3

InChI Key

AGTSNXAZDKAPHU-UHFFFAOYSA-N

Formula

C10H16O

SMILES

CC1(C)C2CCC1(C)C2C=O

Molecular Weight¹

152.23

CAS

6040-45-5

• 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.
• I : 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°	28.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-199.91	kJ/mol	Joback Calculated Property
ΔfusH°	9.76	kJ/mol	Joback Calculated Property
ΔvapH°	41.48	kJ/mol	Joback Calculated Property
log10WS	-2.11		Crippen Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Pc	3018.96	kPa	Joback Calculated Property
Inp	[1078.00; 1078.00]
Inp	1078.00		NIST
Inp	1078.00		NIST
Inp	1078.00		NIST
I	1434.00		NIST
Tboil	481.48	K	Joback Calculated Property
Tc	693.12	K	Joback Calculated Property
Tfus	319.66	K	Joback Calculated Property
Vc	0.520	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[316.35; 401.54]	J/mol×K	[481.48; 693.12]
Cp,gas	316.35	J/mol×K	481.48	Joback Calculated Property
Cp,gas	333.54	J/mol×K	516.75	Joback Calculated Property
Cp,gas	349.24	J/mol×K	552.03	Joback Calculated Property
Cp,gas	363.66	J/mol×K	587.30	Joback Calculated Property
Cp,gas	377.04	J/mol×K	622.57	Joback Calculated Property
Cp,gas	389.59	J/mol×K	657.85	Joback Calculated Property
Cp,gas	401.54	J/mol×K	693.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to photocitral B.

Sources

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

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