Chemical Properties of ( Z)-vertocitral C (CAS 65405-78-9)

InChI

InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3/t8?,9-/m0/s1

InChI Key

MZZRKEIUNOYYDF-GKAPJAKFSA-N

Formula

C9H14O

SMILES

CC1=CC(C)C(C=O)CC1

Molecular Weight¹

138.21

CAS

65405-78-9

Other Names

• (E)-vertocitral C

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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°	15.09	kJ/mol	Joback Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	124.080	ml/mol	McGowan Calculated Property
Inp	[1078.00; 1078.00]
Inp	1078.00		NIST
Inp	1078.00		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	[161.54; 431.82]	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			-3.14800e+01
Coefficient B			8.13440e-01
Coefficient C			-4.04640e-04
Coefficient D			5.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	161.54	J/mol×K	273.00	Calculated Property
Cp,gas	208.07	J/mol×K	353.78	Calculated Property
Cp,gas	250.07	J/mol×K	434.56	Calculated Property
Cp,gas	287.71	J/mol×K	515.33	Calculated Property
Cp,gas	321.18	J/mol×K	596.11	Calculated Property
Cp,gas	350.63	J/mol×K	676.89	Calculated Property
Cp,gas	376.25	J/mol×K	757.67	Calculated Property
Cp,gas	398.21	J/mol×K	838.44	Calculated Property
Cp,gas	416.67	J/mol×K	919.22	Calculated Property
Cp,gas	431.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025258; 0.0003213]	Pa×s	[249.61; 476.84]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.03082e+01
Coefficient B			1.08007e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			249.61
Temperature range, max.			476.84
η	0.0025258	Pa×s	249.61	Calculated Property
η	0.0016974	Pa×s	274.86	Calculated Property
η	0.0012196	Pa×s	300.11	Calculated Property
η	0.0009224	Pa×s	325.35	Calculated Property
η	0.0007263	Pa×s	350.60	Calculated Property
η	0.0005905	Pa×s	375.85	Calculated Property
η	0.0004928	Pa×s	401.10	Calculated Property
η	0.0004201	Pa×s	426.34	Calculated Property
η	0.0003647	Pa×s	451.59	Calculated Property
η	0.0003213	Pa×s	476.84	Calculated Property

Similar Compounds

Find more compounds similar to ( Z)-vertocitral C.

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

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